Copying new classes (cxx) and cpp files to src

Will remove cpp and header files and make phreeqc an external directory.




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@785 1feff8c3-07ed-0310-ac33-dd36852eb9cd

Conc.cxx

@@ -0,0 +1,233 @@
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Conc.h"
+#include "ISolution.h"
+#include "Utils.h"
+#include <cassert>
+#define EXTERNAL extern
+#include "global.h"
+#include "phrqproto.h"
+#include "phqalloc.h"
+
+cxxConc::cxxConc(void)
+: description(NULL)
+, moles(0.0)
+, input_conc(0.0)
+, units(NULL)
+, equation_name(NULL)
+, phase_si(0.0)
+, n_pe(-1)
+, as(NULL)
+, gfw(0.0)
+        //, skip(0);
+        //, phase(NULL)
+{
+}
+cxxConc::cxxConc(struct conc *conc_ptr)
+{
+        description         = conc_ptr->description;
+        moles               = conc_ptr->moles; 
+        input_conc          = conc_ptr->input_conc;
+        units               = conc_ptr->units;
+        equation_name       = conc_ptr->equation_name;
+        phase_si            = conc_ptr->phase_si;
+        n_pe                = conc_ptr->n_pe;
+        as                  = conc_ptr->as;
+        gfw                 = conc_ptr->gfw;
+        //skip                = conc_ptr->skip;
+        //phase               = conc_ptr->phase;
+}
+
+cxxConc::~cxxConc(void)
+{
+}
+/*
+struct conc *cxxConc::concarray(std::map <char *, double, CHARSTAR_LESS> &totals)
+        // for Solutions, not ISolutions
+        // takes a map of (elt name, moles)
+        // returns list of conc structures
+{
+        struct conc *c;
+        c = (struct conc *) PHRQ_malloc((size_t) ((totals.size() + 1) * sizeof(struct conc)));
+        if (c == NULL) malloc_error();
+        int i = 0;
+        for (std::map <char *, double, CHARSTAR_LESS>::const_iterator it = totals.begin(); it != totals.end(); ++it) {
+                c[i].description         = (char *)it->first;
+                c[i].moles               = it->second;
+                c[i].input_conc          = it->second;
+                c[i].units               = NULL;
+                c[i].equation_name       = NULL;
+                c[i].phase_si            = 0.0;
+                c[i].n_pe                = 0;
+                c[i].as                  = NULL;
+                c[i].gfw                 = 0.0;
+                //c[i].skip                = 0;
+                c[i].phase               = NULL;
+                i++;
+        }                       
+        c[i].description = NULL;
+        return(c);
+}
+*/
+struct conc *cxxConc::cxxConc2conc(const std::set <cxxConc> &totals)
+        // for ISolutions
+        // takes a std::vector cxxConc structures
+        // returns list of conc structures
+{
+        struct conc *c;
+        c = (struct conc *) PHRQ_malloc((size_t) ((totals.size() + 1) * sizeof(struct conc)));
+        if (c == NULL) malloc_error();
+        int i = 0;
+        for (std::set<cxxConc>::const_iterator it = totals.begin(); it != totals.end(); ++it) {
+                c[i].description         = it->description;
+                c[i].moles               = it->moles;
+                c[i].input_conc          = it->input_conc;
+                c[i].units               = it->units;
+                c[i].equation_name       = it->equation_name;
+                c[i].phase_si            = it->phase_si;
+                c[i].n_pe                = it->n_pe;
+                c[i].as                  = it->as;
+                c[i].gfw                 = it->gfw;
+                //c[i].skip                = 0;
+                c[i].phase               = NULL;
+                i++;
+        }                       
+        c[i].description = NULL;
+        return(c);
+}
+
+#ifdef SKIP
+cxxConc::STATUS_TYPE cxxConc::read(CParser& parser, cxxISolution& solution)
+{
+        // std::string& str = parser.line(); 
+        std::string str = parser.line();
+
+        // defaults set in ctor
+
+        // Remove space between "kg" and "solution" or "water" in units
+        Utilities::replace("Kg", "kg", str);
+        Utilities::replace("KG", "kg", str);
+        while (Utilities::replace("kg ", "kg", str));
+
+        std::istream::pos_type ptr = 0;
+
+        //
+        // Read master species list for mass balance equation
+        //
+        std::string token;
+        std::string token1;
+        int count_redox_states = 0;
+        CParser::TOKEN_TYPE j;
+        while ( ((j = parser.copy_token(token, ptr)) == CParser::TT_UPPER ) ||
+                ( token[0] == '[' ) ||
+                ( Utilities::strcmp_nocase_arg1(token.c_str(), "ph") == 0 ) ||
+                ( Utilities::strcmp_nocase_arg1(token.c_str(), "pe") == 0 ) )
+        {
+                ++count_redox_states;
+                Utilities::replace("(+", "(", token);
+                if (count_redox_states > 1) token1 += " ";
+                token1 += token;
+        }
+        if (count_redox_states == 0) {
+                parser.incr_input_error();
+                parser.error_msg("No element or master species given for concentration input.", CParser::OT_CONTINUE);
+                return cxxConc::ERROR;
+        }
+        description = token1;
+
+        // Determine if reading alkalinity, allow equivalents for units
+        Utilities::str_tolower(token1);
+        bool alk = false;
+        if (token1.find("alk") == 0) {
+                alk = true;
+        }
+
+        // Read concentration
+        if (!(std::istringstream(token) >> this->input_conc)) {
+                std::ostringstream err;
+                err << "Concentration data error for " << token1 << " in solution input.";
+                parser.error_msg(err, CParser::OT_CONTINUE);
+                return cxxConc::ERROR;
+        }
+        if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+
+        // Read optional data
+        token1 = token;
+        
+        // Check for units info
+        if (parser.check_units(token1, alk, false, solution.get_units(), false) == CParser::OK) {
+                if (parser.check_units(token1, alk, false, solution.get_units(), true) == CParser::OK) {
+                        this->units = token1;
+                        if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+                } else {
+                        return cxxConc::ERROR;
+                }
+        }
+
+        // Check for "as" followed by formula to be used for gfw
+        token1 = token;
+        Utilities::str_tolower(token1);
+        if (token1.compare("as") == 0)
+        {
+                parser.copy_token(token, ptr);
+                this->as = token;
+                if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+        }
+        // Check for "gfw" followed by gram formula weight
+        else if (token1.compare("gfw") == 0)
+        {
+                if (parser.copy_token(token, ptr) != CParser::TT_DIGIT) {
+                        parser.error_msg("Expecting gram formula weight.", CParser::OT_CONTINUE);
+                        return cxxConc::ERROR;
+                } else {
+                        parser.get_iss() >> this->gfw;
+                        if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+                }
+        }
+
+        // Check for redox couple for pe
+        if  ( Utilities::strcmp_nocase_arg1(token.c_str(), "pe") == 0 ) {
+                this->n_pe = cxxPe_Data::store(solution.pe, token);
+                if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+        } else if (token.find("/") != std::string::npos) {
+                if (parser.parse_couple(token) == CParser::OK) {
+                        this->n_pe = cxxPe_Data::store(solution.pe, token);
+                        if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+                } else {
+                        return cxxConc::ERROR;
+                }
+        }
+
+        // Must have phase
+        this->equation_name = token;
+        if ( (j = parser.copy_token(token, ptr)) == CParser::TT_EMPTY) return cxxConc::OK;
+
+        // Check for saturation index
+        if (!(std::istringstream(token) >> this->phase_si))
+        {
+                parser.error_msg("Expected saturation index.", CParser::OT_CONTINUE);
+                return cxxConc::ERROR;
+        }
+        return cxxConc::OK;
+}
+#endif
+
+#ifdef SKIP
+void cxxConc::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        unsigned int i;
+        std::string indent0("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+
+        s_oss << indent0;
+        s_oss << "<soln_total" ;
+
+        s_oss << " conc_desc=\"" << this->description << "\"" ;
+
+        s_oss << " conc_moles=\"" << this->moles << "\"" ;
+
+        s_oss << "\">" << std::endl;
+}
+#endif

Conc.h

@@ -0,0 +1,70 @@
+#if !defined(CONC_H_INCLUDED)
+#define CONC_H_INCLUDED
+
+//#include "Parser.h"
+#include "Utils.h"
+
+#include <string>
+#include <map>     // std::map
+#include <vector>
+#include <set>
+#include "char_star.h"
+
+// forward declarations
+class cxxISolution;  // reqd for read and dump_xml
+
+class cxxConc
+{
+public:
+        cxxConc(void);
+        cxxConc(struct conc *conc_ptr);
+        ~cxxConc(void);
+
+        enum STATUS_TYPE {
+                ERROR  = 0,
+                OK     = 1
+        };
+
+public:
+
+        //STATUS_TYPE read(CParser& parser, CSolution& sol);
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        double get_input_conc()const {return this->input_conc;}
+        void set_input_conc(double input_conc) {this->input_conc = input_conc;}
+
+        std::string get_equation_name()const {return this->equation_name;}
+        void set_equation_name(char * equation_name) {this->equation_name = equation_name;}
+
+        std::string get_description()const {return this->description;}
+        void set_description(char * description) {this->description = description;}
+
+        std::string get_units()const {return this->units;}
+        void set_units(char * units) {this->units = units;}
+
+        int get_n_pe()const {return this->n_pe;}
+        void set_n_pe(int n_pe) {this->n_pe = n_pe;}
+
+        //bool operator<(const cxxConc& conc)const    { return (this->description < conc.description); }
+        bool operator<(const cxxConc& conc)const    { return ::strcmp(this->description, conc.description) < 0; }
+
+        //static struct conc * concarray(std::map<char *, double, CHARSTAR_LESS> &t );
+
+        static struct conc * cxxConc2conc(const std::set<cxxConc> &t );
+
+private:
+        char * description;
+        double moles;
+        double input_conc;
+        char * units;
+        char * equation_name;
+        //struct phase *phase;
+        double phase_si;
+        int n_pe;
+        char * as;
+        double gfw;
+        //int skip;
+};
+
+#endif // CONC_H_INCLUDED

ExchComp.cxx

@@ -0,0 +1,554 @@
+// ExchComp.cxx: implementation of the cxxExchComp class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "ExchComp.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include "output.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxExchComp::cxxExchComp()
+        //
+        // default constructor for cxxExchComp 
+        //
+{
+        moles                   = 0.0;
+        la                      = 0.0;
+        charge_balance          = 0.0;
+        phase_name              = NULL;
+        phase_proportion        = 0.0;
+        rate_name               = NULL;
+        totals.type             = cxxNameDouble::ND_ELT_MOLES;
+        formula_totals.type     = cxxNameDouble::ND_ELT_MOLES;
+}
+
+cxxExchComp::cxxExchComp(struct exch_comp *exch_comp_ptr)
+        //
+        // constructor for cxxExchComp from struct exch_comp
+        //
+: 
+formula_totals(exch_comp_ptr->formula_totals),
+totals(exch_comp_ptr->totals)
+{
+        formula                  = exch_comp_ptr->formula;
+        moles                    = exch_comp_ptr->moles;
+        // totals in constructor
+        //formula_totals in constructor
+        la                       = exch_comp_ptr->la;
+        charge_balance           = exch_comp_ptr->charge_balance;
+        phase_name               = exch_comp_ptr->phase_name;
+        phase_proportion         = exch_comp_ptr->phase_proportion;
+        rate_name                = exch_comp_ptr->rate_name;
+        formula_z                = exch_comp_ptr->formula_z;
+}
+
+cxxExchComp::~cxxExchComp()
+{
+}
+
+struct master *cxxExchComp::get_master()
+{       
+        struct master *master_ptr = NULL;
+        for (std::map <char *, double, CHARSTAR_LESS>::iterator it = totals.begin(); it != totals.end(); it++) {
+
+                /* Find master species */
+                char *eltName = it->first;
+                struct element *elt_ptr = element_store(eltName);
+                if (elt_ptr->master == NULL) {
+                        std::ostringstream error_oss;
+                        error_oss << "Master species not in data base for " << elt_ptr->name << std::endl;
+                        //Utilities::error_msg(error_oss.str(), STOP);
+			error_msg(error_oss.str().c_str(), CONTINUE);
+			return(NULL);
+                }
+                if (elt_ptr->master->type != EX) continue;
+                master_ptr = elt_ptr->master;
+                break;
+        }
+        if (master_ptr == NULL) {
+                std::ostringstream error_oss;
+                error_oss << "Exchange formula does not contain an exchange master species, " << this->formula << std::endl;
+                //Utilities::error_msg(error_oss.str(), CONTINUE);
+		error_msg(error_oss.str().c_str(), CONTINUE);
+        }
+        return(master_ptr);
+}
+
+struct exch_comp *cxxExchComp::cxxExchComp2exch_comp(std::list<cxxExchComp>& el)
+        //
+        // Builds exch_comp structure from of cxxExchComp 
+        //
+{
+        struct exch_comp *exch_comp_ptr = (struct exch_comp *) PHRQ_malloc((size_t) (el.size() * sizeof(struct exch_comp)));
+        if (exch_comp_ptr == NULL) malloc_error();
+
+        int i = 0;
+        for (std::list<cxxExchComp>::iterator it = el.begin(); it != el.end(); ++it) {
+                exch_comp_ptr[i].formula                =  it->formula;
+                exch_comp_ptr[i].formula_z              =  it->formula_z;
+                exch_comp_ptr[i].totals                 =  it->totals.elt_list();
+                exch_comp_ptr[i].moles                  =  it->moles;
+                exch_comp_ptr[i].formula_totals         =  it->formula_totals.elt_list();
+                exch_comp_ptr[i].la                     =  it->la;
+                exch_comp_ptr[i].charge_balance         =  it->charge_balance;
+                exch_comp_ptr[i].phase_name             =  it->phase_name;
+                exch_comp_ptr[i].phase_proportion       =  it->phase_proportion;
+                exch_comp_ptr[i].rate_name              =  it->rate_name;
+                exch_comp_ptr[i].master                 =  it->get_master();
+                i++;
+        }
+        return(exch_comp_ptr);
+}
+
+void cxxExchComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing exch_comp message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Exch_Comp element and attributes
+
+        s_oss << indent0 << "formula=\"" << this->formula << "\"" << std::endl;
+        s_oss << indent0 << "moles=\"" << this->moles  << "\"" << std::endl;
+        s_oss << indent0 << "la=\"" << this->la     << "\"" << std::endl;
+        s_oss << indent0 << "charge_balance=\"" << this->charge_balance << "\"" << std::endl;
+        if (this->phase_name != NULL) {
+                s_oss << indent0 << "phase_name=\"" << this->phase_name << "\"" << std::endl;
+        }
+        if (this->rate_name != NULL) {
+                s_oss << indent0 << "rate_name=\"" << this->rate_name << "\"" << std::endl;
+        }
+        s_oss << indent0 << "phase_proportion=\"" << this->phase_proportion  << "\"" << std::endl;
+
+        // totals
+        s_oss << indent0;
+        s_oss << "<totals " << std::endl;
+        this->totals.dump_xml(s_oss, indent + 1);
+
+        // formula_totals
+        s_oss << indent0;
+        s_oss << "<formula_totals " << std::endl;
+        this->formula_totals.dump_xml(s_oss, indent + 1);
+}
+
+void cxxExchComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing exch_comp message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Exch_Comp element and attributes
+
+        s_oss << indent0 << "-formula               " << this->formula << std::endl;
+        s_oss << indent0 << "-moles                 " << this->moles  << std::endl;
+        s_oss << indent0 << "-la                    " << this->la     << std::endl;
+        s_oss << indent0 << "-charge_balance        " << this->charge_balance << std::endl;
+        if (this->phase_name != NULL) {
+                s_oss << indent0 << "-phase_name            " << this->phase_name << std::endl;
+        }
+        if (this->rate_name != NULL) {
+                s_oss << indent0 << "-rate_name             " << this->rate_name << std::endl;
+        }
+        s_oss << indent0 << "-phase_proportion              " << this->phase_proportion  << std::endl;
+        s_oss << indent0 << "-formula_z                     " << this->formula_z  << std::endl;
+
+        // totals
+        s_oss << indent0;
+        s_oss << "-totals" << std::endl;
+        this->totals.dump_raw(s_oss, indent + 1);
+
+        // formula_totals
+        s_oss << indent0;
+        s_oss << "-formula_totals" << std::endl;
+        this->formula_totals.dump_raw(s_oss, indent + 1);
+}
+
+void cxxExchComp::read_raw(CParser& parser)
+{
+        std::string str;
+        
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(10);
+                vopts.push_back("formula");                   // 0 
+                vopts.push_back("moles");                     // 1
+                vopts.push_back("la");                        // 2 
+                vopts.push_back("charge_balance");            // 3 
+                vopts.push_back("phase_name");                // 4 
+                vopts.push_back("rate_name");                 // 5 
+                vopts.push_back("formula_z");                 // 6
+                vopts.push_back("phase_proportion");          // 7 
+                vopts.push_back("totals");                    // 8
+                vopts.push_back("formula_totals");            // 9
+        }
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        int opt_save;
+
+        opt_save = CParser::OPT_ERROR;
+        bool formula_defined(false); 
+        bool moles_defined(false); 
+        bool la_defined(false); 
+        bool charge_balance_defined(false); 
+        bool formula_z_defined(false);
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_KEYWORD;
+                        // Allow return to Exchange for more processing
+                        //parser.error_msg("Unknown input in EXCH_COMP read.", CParser::OT_CONTINUE);
+                        //parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // formula
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->formula = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for formula.", CParser::OT_CONTINUE);
+                        } else {
+                                this->formula = string_hsave(str.c_str());
+                        }
+                        formula_defined = true;
+                        break;
+
+                case 1: // moles
+                        if (!(parser.get_iss() >> this->moles))
+                        {
+                                this->moles = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for moles.", CParser::OT_CONTINUE);
+                        }
+                        moles_defined = true;
+                        break;
+
+                case 2: // la
+                        if (!(parser.get_iss() >> this->la))
+                        {
+                                this->la = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for la.", CParser::OT_CONTINUE);
+                        }
+                        la_defined = true;
+                        break;
+
+                case 3: // charge_balance
+                        if (!(parser.get_iss() >> this->charge_balance))
+                        {
+                                this->charge_balance = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for charge_balance.", CParser::OT_CONTINUE);
+                        }
+                        charge_balance_defined = true;
+                        break;
+
+                case 4: // phase_name
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->phase_name = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for phase_name.", CParser::OT_CONTINUE);
+                        } else {
+                                this->phase_name = string_hsave(str.c_str());
+                        }
+                        break;
+
+                case 5: // rate_name
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->rate_name = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for rate_name.", CParser::OT_CONTINUE);
+                        } else {
+                                this->rate_name = string_hsave(str.c_str());
+                        }
+                        break;
+
+                case 6: // formula_z
+                        if (!(parser.get_iss() >> this->formula_z))
+                        {
+                                this->formula_z = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for formula_z.", CParser::OT_CONTINUE);
+                        }
+                        formula_z_defined = true;
+                        break;
+
+                case 7: // phase_proportion
+                        if (!(parser.get_iss() >> this->phase_proportion))
+                        {
+                                this->phase_proportion = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for phase_proportion.", CParser::OT_CONTINUE);
+                        }
+                        break;
+
+                case 8: // totals
+                        if ( this->totals.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected element name and molality for ExchComp totals.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 8;
+                        break;
+
+                case 9: // formula_totals
+                        if ( this->formula_totals.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected element name and molality for ExchComp formula totals.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 9;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (formula_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Formula not defined for ExchComp input.", CParser::OT_CONTINUE);
+        }
+        if (moles_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Moles not defined for ExchComp input.", CParser::OT_CONTINUE);
+        }
+        if (la_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("La not defined for ExchComp input.", CParser::OT_CONTINUE);
+        }
+        if (charge_balance_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Charge_balance not defined for ExchComp input.", CParser::OT_CONTINUE);
+        }
+        if (formula_z_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Formula_z not defined for ExchComp input.", CParser::OT_CONTINUE);
+        }
+}
+
+#ifdef SKIP
+cxxExchComp& cxxExchComp::read(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(11);
+                vopts.push_back("temp");         // 0
+                vopts.push_back("temperature");  // 1
+                vopts.push_back("dens");         // 2
+                vopts.push_back("density");      // 3
+                vopts.push_back("units");        // 4
+                vopts.push_back("redox");        // 5
+                vopts.push_back("ph");           // 6
+                vopts.push_back("pe");           // 7
+                vopts.push_back("unit");         // 8
+                vopts.push_back("isotope");      // 9
+                vopts.push_back("water");        // 10
+        }
+        // const int count_opt_list = vopts.size();
+
+        cxxExchComp numkey;
+
+        // Read exch_comp number and description
+        numkey.read_number_description(parser);
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        CParser::TOKEN_TYPE j;
+        
+        //cxxExchComp& sol = s_map[numkey.n_user()];
+        int default_pe = 0;
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPTION_DEFAULT)
+                {
+                        ptr = next_char;
+                        if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
+                                opt = 9;
+                        }
+                }
+
+                switch (opt)
+                {
+                case CParser::OPTION_EOF:
+                        break;
+                case CParser::OPTION_KEYWORD:
+                        break;
+                case CParser::OPTION_ERROR:
+                        opt = CParser::OPTION_EOF;
+                        parser.error_msg("Unknown input in EXCH_COMP keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // temp
+                case 1: // temperature                  
+                        if (!(parser.get_iss() >> sol.tc))
+                        {
+                                sol.tc = 25;
+                        }
+                        break;
+
+                case 2: // dens
+                case 3: // density
+                        parser.get_iss() >> sol.density;
+                        break;
+
+                case 4: // units
+                case 8: // unit
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
+                                sol.units = token;                              
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 5: // redox
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.parse_couple(token) == CParser::OK) {
+                                default_pe = cxxPe_Data::store(sol.pe, token);
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 6: // ph
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.ph = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("H(1)");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 7: // pe
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.exch_comp_pe = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("E");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 9: // isotope
+                        {
+                                cxxIsotope isotope;
+                                if (isotope.read(parser) == cxxIsotope::OK) {
+                                        sol.add(isotope);
+                                }
+                        }
+                        break;
+
+                case 10: // water
+                        j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) {
+                                sol.mass_water = 1.0;
+                        } else if (j != CParser::TT_DIGIT) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for mass of water in exch_comp.", CParser::OT_CONTINUE);
+                        } else {
+                                std::istringstream(token) >> sol.mass_water;
+                        }
+                        break;
+
+                case CParser::OPTION_DEFAULT:
+                        {
+                                //  Read concentration
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                } else {
+                                        sol.add(conc);
+                                }
+                        }
+                        break;
+                }
+                if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
+        }
+#ifdef SKIP
+        //
+        // Sort totals by description
+        //
+        std::sort(sol.totals.begin(), sol.totals.end());
+#endif
+
+        //
+        // fix up default units and default pe
+        //
+        std::string token1;
+        std::vector<cxxConc>::iterator iter = sol.totals.begin();
+        for (; iter != sol.totals.end(); ++iter)
+        {
+                token = (*iter).get_description();
+                Utilities::str_tolower(token);
+                if ((*iter).get_units().empty()) {
+                        (*iter).set_units(sol.units);
+                } else {
+                        bool alk = false;
+                        if (token.find("alk") == 0) alk = true;
+                        token1 = (*iter).get_units();
+                        if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
+                                parser.incr_input_error();
+                        } else {
+                                (*iter).set_units(token1);
+                        }
+                }
+                if ((*iter).get_n_pe() < 0) {
+                        (*iter).set_n_pe(default_pe);
+                }
+        }
+        sol.default_pe = default_pe;
+        return sol;
+}
+#endif
+

ExchComp.h

@@ -0,0 +1,52 @@
+#if !defined(EXCHCOMP_H_INCLUDED)
+#define EXCHCOMP_H_INCLUDED
+
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxExchComp 
+{
+
+public:
+        cxxExchComp();
+        cxxExchComp(struct exch_comp *);
+        ~cxxExchComp();
+
+
+        struct master *get_master();
+        char *get_phase_name()const {return this->phase_name;}
+        char *get_rate_name()const {return this->rate_name;}
+
+        static struct exch_comp *cxxExchComp2exch_comp(std::list<cxxExchComp>& el);
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+        char * formula;
+        double moles;
+        cxxNameDouble formula_totals;
+        cxxNameDouble totals; 
+        double la;
+        double charge_balance;
+        char   *phase_name;
+        double phase_proportion;
+        char   *rate_name;
+        double formula_z;                         // charge on formula
+
+public:
+
+};
+
+#endif // !defined(EXCHCOMP_H_INCLUDED)

Exchange.cxx

@@ -0,0 +1,413 @@
+// Exchange.cxx: implementation of the cxxExchange class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "Exchange.h"
+#include "ExchComp.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxExchange::cxxExchange()
+        //
+        // default constructor for cxxExchange 
+        //
+: cxxNumKeyword()
+{
+        pitzer_exchange_gammas  = false;
+}
+
+cxxExchange::cxxExchange(struct exchange *exchange_ptr)
+        //
+        // constructor for cxxExchange from struct exchange
+        //
+: 
+cxxNumKeyword()
+
+{
+        int i;
+
+        this->set_description(exchange_ptr->description);
+        n_user                       = exchange_ptr->n_user;     
+        n_user_end                   = exchange_ptr->n_user_end;  
+        pitzer_exchange_gammas       = (exchange_ptr->pitzer_exchange_gammas == TRUE);
+        for (i = 0; i < exchange_ptr->count_comps; i++) {
+                cxxExchComp ec(&(exchange_ptr->comps[i]));
+                exchComps.push_back(ec);
+        }
+
+
+
+
+}
+
+cxxExchange::~cxxExchange()
+{
+}
+
+bool cxxExchange::get_related_phases()
+{       
+        for (std::list<cxxExchComp>::const_iterator it = this->exchComps.begin(); it != this->exchComps.end(); ++it) {
+                if (it->get_phase_name() == NULL) continue;
+                return(true);
+        }
+        return(false);
+}
+
+bool cxxExchange::get_related_rate()
+{       
+        for (std::list<cxxExchComp>::const_iterator it = this->exchComps.begin(); it != this->exchComps.end(); ++it) {
+                if (it->get_rate_name() == NULL) continue;
+                return(true);
+        }
+        return(false);
+}
+
+struct exchange *cxxExchange::cxxExchange2exchange()
+        //
+        // Builds a exchange structure from instance of cxxExchange 
+        //
+{
+        struct exchange *exchange_ptr = exchange_alloc();
+        
+        exchange_ptr->description                 = this->get_description();  
+        exchange_ptr->n_user                      = this->n_user;            
+        exchange_ptr->n_user_end                  = this->n_user_end;        
+        exchange_ptr->new_def                     = FALSE;                    
+        exchange_ptr->solution_equilibria         = FALSE;
+        exchange_ptr->n_solution                  = -2;
+        exchange_ptr->related_phases              = (int) this->get_related_phases();
+        exchange_ptr->related_rate                = (int) this->get_related_rate();
+        exchange_ptr->pitzer_exchange_gammas      = (int) this->pitzer_exchange_gammas;
+        exchange_ptr->count_comps = this->exchComps.size();
+        exchange_ptr->comps = (struct exch_comp *) free_check_null(exchange_ptr->comps);
+        exchange_ptr->comps = cxxExchComp::cxxExchComp2exch_comp(this->exchComps);
+        return(exchange_ptr);
+}
+
+void cxxExchange::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing exchange message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Exchange element and attributes
+        s_oss << indent0;
+        s_oss << "<exchange " << std::endl;
+
+        s_oss << indent1;
+        s_oss << "pitzer_exchange_gammas=\"" << this->pitzer_exchange_gammas << "\"" << std::endl;
+
+        // components
+        s_oss << indent1;
+        s_oss << "<component " << std::endl;
+        for (std::list<cxxExchComp>::const_iterator it = exchComps.begin(); it != exchComps.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+
+        return;
+}
+
+void cxxExchange::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing exchange message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Exchange element and attributes
+        s_oss << indent0;
+        s_oss << "EXCHANGE_RAW       " << this->n_user  << " " << this->description << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-pitzer_exchange_gammas " << this->pitzer_exchange_gammas << std::endl;
+
+        // exchComps structures
+        for (std::list<cxxExchComp>::const_iterator it = exchComps.begin(); it != exchComps.end(); ++it) {
+                s_oss << indent1;
+                s_oss << "-component" << std::endl;
+                it->dump_raw(s_oss, indent + 2);
+        }
+
+        return;
+}
+
+void cxxExchange::read_raw(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(15);
+                vopts.push_back("pitzer_exchange_gammas");     // 0
+                vopts.push_back("component");                  // 1
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read exchange number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_ERROR;
+        bool pitzer_exchange_gammas_defined(false); 
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in EXCH_COMP_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case 0: // pitzer_exchange_gammas
+                        if (!(parser.get_iss() >> this->pitzer_exchange_gammas))
+                        {
+                                this->pitzer_exchange_gammas = false;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected boolean value for pitzer_exchange_gammas.", CParser::OT_CONTINUE);
+                        }
+                        pitzer_exchange_gammas_defined = true;
+                        useLastLine = false;
+                        break;
+                case 1: // component
+                        {
+                                cxxExchComp ec;
+                                ec.read_raw(parser);
+                                this->exchComps.push_back(ec);
+                        }
+                        useLastLine = true;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (pitzer_exchange_gammas_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Pitzer_exchange_gammsa not defined for EXCHANGE_RAW input.", CParser::OT_CONTINUE);
+        }
+}
+#ifdef SKIP
+cxxExchange& cxxExchange::read(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(11);
+                vopts.push_back("temp");         // 0
+                vopts.push_back("temperature");  // 1
+                vopts.push_back("dens");         // 2
+                vopts.push_back("density");      // 3
+                vopts.push_back("units");        // 4
+                vopts.push_back("redox");        // 5
+                vopts.push_back("ph");           // 6
+                vopts.push_back("pe");           // 7
+                vopts.push_back("unit");         // 8
+                vopts.push_back("isotope");      // 9
+                vopts.push_back("water");        // 10
+        }
+        // const int count_opt_list = vopts.size();
+
+        cxxExchange numkey;
+
+        // Read exchange number and description
+        numkey.read_number_description(parser);
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        CParser::TOKEN_TYPE j;
+        
+        //cxxExchange& sol = s_map[numkey.n_user()];
+        int default_pe = 0;
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPTION_DEFAULT)
+                {
+                        ptr = next_char;
+                        if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
+                                opt = 9;
+                        }
+                }
+
+                switch (opt)
+                {
+                case CParser::OPTION_EOF:
+                        break;
+                case CParser::OPTION_KEYWORD:
+                        break;
+                case CParser::OPTION_ERROR:
+                        opt = CParser::OPTION_EOF;
+                        parser.error_msg("Unknown input in EXCHANGE keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // temp
+                case 1: // temperature                  
+                        if (!(parser.get_iss() >> sol.tc))
+                        {
+                                sol.tc = 25;
+                        }
+                        break;
+
+                case 2: // dens
+                case 3: // density
+                        parser.get_iss() >> sol.density;
+                        break;
+
+                case 4: // units
+                case 8: // unit
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
+                                sol.units = token;                              
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 5: // redox
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.parse_couple(token) == CParser::OK) {
+                                default_pe = cxxPe_Data::store(sol.pe, token);
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 6: // ph
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.ph = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("H(1)");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 7: // pe
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.exchange_pe = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("E");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 9: // isotope
+                        {
+                                cxxIsotope isotope;
+                                if (isotope.read(parser) == cxxIsotope::OK) {
+                                        sol.add(isotope);
+                                }
+                        }
+                        break;
+
+                case 10: // water
+                        j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) {
+                                sol.mass_water = 1.0;
+                        } else if (j != CParser::TT_DIGIT) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for mass of water in exchange.", CParser::OT_CONTINUE);
+                        } else {
+                                std::istringstream(token) >> sol.mass_water;
+                        }
+                        break;
+
+                case CParser::OPTION_DEFAULT:
+                        {
+                                //  Read concentration
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                } else {
+                                        sol.add(conc);
+                                }
+                        }
+                        break;
+                }
+                if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
+        }
+#ifdef SKIP
+        //
+        // Sort totals by description
+        //
+        std::sort(sol.totals.begin(), sol.totals.end());
+#endif
+
+        //
+        // fix up default units and default pe
+        //
+        std::string token1;
+        std::vector<cxxConc>::iterator iter = sol.totals.begin();
+        for (; iter != sol.totals.end(); ++iter)
+        {
+                token = (*iter).get_description();
+                Utilities::str_tolower(token);
+                if ((*iter).get_units().empty()) {
+                        (*iter).set_units(sol.units);
+                } else {
+                        bool alk = false;
+                        if (token.find("alk") == 0) alk = true;
+                        token1 = (*iter).get_units();
+                        if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
+                                parser.incr_input_error();
+                        } else {
+                                (*iter).set_units(token1);
+                        }
+                }
+                if ((*iter).get_n_pe() < 0) {
+                        (*iter).set_n_pe(default_pe);
+                }
+        }
+        sol.default_pe = default_pe;
+        return sol;
+}
+#endif

Exchange.h

@@ -0,0 +1,47 @@
+#if !defined(EXCHANGE_H_INCLUDED)
+#define EXCHANGE_H_INCLUDED
+
+#include "NumKeyword.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+#include "ExchComp.h"
+
+class cxxExchange : public cxxNumKeyword
+{
+
+public:
+        cxxExchange();
+        cxxExchange(struct exchange *);
+        ~cxxExchange();
+
+        struct exchange *cxxExchange2exchange();
+
+        struct exch_comp *cxxExchComp2exch_comp();
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+        bool get_related_phases(void);
+
+        bool get_related_rate(void);
+
+protected:
+        std::list<cxxExchComp> exchComps;
+        bool pitzer_exchange_gammas;
+
+public:
+        //static std::map<int, cxxExchange>& map;
+
+};
+
+#endif // !defined(EXCHANGE_H_INCLUDED)

GasPhase.cxx

@@ -0,0 +1,474 @@
+// GasPhase.cxx: implementation of the cxxGasPhase class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "GasPhase.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxGasPhase::cxxGasPhase()
+        //
+        // default constructor for cxxGasPhase 
+        //
+: cxxNumKeyword()
+{
+        total_p                     = 0;
+	volume                      = 0;
+        gasPhaseComps.type          = cxxNameDouble::ND_NAME_COEF;
+}
+
+cxxGasPhase::cxxGasPhase(struct gas_phase *gas_phase_ptr)
+        //
+        // constructor for cxxGasPhase from struct gas_phase
+        //
+: 
+cxxNumKeyword()
+{
+        int i;
+
+        this->set_description(gas_phase_ptr->description);
+        n_user                       = gas_phase_ptr->n_user;     
+        n_user_end                   = gas_phase_ptr->n_user_end;  
+	if (gas_phase_ptr->type == PRESSURE) {
+		type                 = cxxGasPhase::GP_PRESSURE;
+	} else {
+		type                 = cxxGasPhase::GP_VOLUME;
+	}	
+        total_p                      = gas_phase_ptr->total_p; 
+        volume                       = gas_phase_ptr->volume; 
+
+        // gas_phase components
+        for (i = 0; i < gas_phase_ptr->count_comps; i++) {
+		gasPhaseComps[gas_phase_ptr->comps[i].name] = gas_phase_ptr->comps[i].moles;
+        }
+}
+
+cxxGasPhase::~cxxGasPhase()
+{
+}
+
+struct gas_comp * cxxGasPhase::cxxGasPhaseComp2gas_comp()
+{
+	struct gas_comp *gas_comp_ptr(NULL);
+	if (this->gasPhaseComps.size() > 0) {
+		int i = 0;
+		int n;
+		gas_comp_ptr = (struct gas_comp *) PHRQ_malloc((size_t) (this->gasPhaseComps.size() * sizeof(struct gas_comp)));
+		if (gas_comp_ptr == NULL) malloc_error();
+		for (cxxNameDouble::iterator it = this->gasPhaseComps.begin(); it != this->gasPhaseComps.end(); it++) {
+			gas_comp_ptr[i].name = it->first;
+			gas_comp_ptr[i].phase = phase_bsearch(it->first, &n, TRUE);
+			gas_comp_ptr[i].p_read = 0;
+			gas_comp_ptr[i].moles = it->second;
+			gas_comp_ptr[i].initial_moles = 0;
+			i++;
+		}
+	}
+	return(gas_comp_ptr);
+}
+
+struct gas_phase *cxxGasPhase::cxxGasPhase2gas_phase()
+        //
+        // Builds a gas_phase structure from instance of cxxGasPhase 
+        //
+{
+        struct gas_phase *gas_phase_ptr = gas_phase_alloc();
+        
+        gas_phase_ptr->description                 = this->get_description();  
+        gas_phase_ptr->n_user                      = this->n_user;            
+        gas_phase_ptr->n_user_end                  = this->n_user_end;        
+        gas_phase_ptr->new_def                     = FALSE;
+        gas_phase_ptr->solution_equilibria         = FALSE;
+        gas_phase_ptr->n_solution                  = -2;
+	if (this->type == cxxGasPhase::GP_PRESSURE) {
+		gas_phase_ptr->type                = PRESSURE;
+	} else {
+		gas_phase_ptr->type                = VOLUME;
+	}
+        gas_phase_ptr->total_p                     = this->total_p;
+        gas_phase_ptr->volume                      = this->volume;
+        gas_phase_ptr->temperature                 = 273.15;
+
+        // comps
+        gas_phase_ptr->count_comps                 = this->gasPhaseComps.size();
+        gas_phase_ptr->comps                       = (struct gas_comp *) free_check_null(gas_phase_ptr->comps);
+	gas_phase_ptr->comps                       = this->cxxGasPhaseComp2gas_comp();
+
+        return(gas_phase_ptr);
+}
+
+#ifdef SKIP
+void cxxGasPhase::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing gas_phase message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // GasPhase element and attributes
+        s_oss << indent0;
+        s_oss << "<gas_phase " << std::endl;
+
+        s_oss << indent1;
+        s_oss << "pitzer_gas_phase_gammas=\"" << this->pitzer_gas_phase_gammas << "\"" << std::endl;
+
+        // components
+        s_oss << indent1;
+        s_oss << "<component " << std::endl;
+        for (std::list<cxxGasPhaseComp>::const_iterator it = gas_phaseComps.begin(); it != gas_phaseComps.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+
+        return;
+}
+#endif
+
+void cxxGasPhase::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing gas_phase message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // GasPhase element and attributes
+        s_oss << indent0;
+        s_oss << "GAS_PHASE_RAW       " << this->n_user  << " " << this->description << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-type               " << this->type  << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-total_p            " << this->total_p  << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-volume             " << this->volume  << std::endl;
+
+        // gasPhaseComps 
+	s_oss << indent1;
+	s_oss << "-component" << std::endl;
+	this->gasPhaseComps.dump_raw(s_oss, indent + 2);
+}
+
+void cxxGasPhase::read_raw(CParser& parser)
+{
+
+	int i;
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(15);
+                vopts.push_back("type");                  //0
+                vopts.push_back("total_p");               //1
+                vopts.push_back("volume");                //2
+                vopts.push_back("component");             //3
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read gas_phase number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_ERROR;
+        bool type_defined(false); 
+        bool total_p_defined(false); 
+        bool volume_defined(false); 
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in GAS_PHASE_COMP_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case 0: // type
+			if (!(parser.get_iss() >> i))
+                        //if (!(parser.get_iss() >> (cxxGasPhase::GP_TYPE) this->type))
+                        {
+                                this->type = cxxGasPhase::GP_PRESSURE;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected enum for type.", CParser::OT_CONTINUE);
+                        } else {
+				this->type = (cxxGasPhase::GP_TYPE) i;
+			}
+                        type_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 1: // total_p
+                        if (!(parser.get_iss() >> this->total_p))
+                        {
+                                this->total_p = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for total_p.", CParser::OT_CONTINUE);
+                        }
+                        total_p_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 2: // volume
+                        if (!(parser.get_iss() >> this->volume))
+                        {
+                                this->volume = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for volume.", CParser::OT_CONTINUE);
+                        }
+                        volume_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 3: // component
+                        if ( this->gasPhaseComps.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected gas component name and moles for gasPhaseComps.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 3;
+                        useLastLine = false;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (type_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Type not defined for GAS_PHASE_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (total_p_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Total_p not defined for GAS_PHASE_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (volume_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Volume not defined for GAS_PHASE_RAW input.", CParser::OT_CONTINUE);
+        }
+}
+#ifdef SKIP
+cxxGasPhase& cxxGasPhase::read(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(11);
+                vopts.push_back("temp");         // 0
+                vopts.push_back("temperature");  // 1
+                vopts.push_back("dens");         // 2
+                vopts.push_back("density");      // 3
+                vopts.push_back("units");        // 4
+                vopts.push_back("redox");        // 5
+                vopts.push_back("ph");           // 6
+                vopts.push_back("pe");           // 7
+                vopts.push_back("unit");         // 8
+                vopts.push_back("isotope");      // 9
+                vopts.push_back("water");        // 10
+        }
+        // const int count_opt_list = vopts.size();
+
+        cxxGasPhase numkey;
+
+        // Read gas_phase number and description
+        numkey.read_number_description(parser);
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        CParser::TOKEN_TYPE j;
+        
+        //cxxGasPhase& sol = s_map[numkey.n_user()];
+        int default_pe = 0;
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPTION_DEFAULT)
+                {
+                        ptr = next_char;
+                        if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
+                                opt = 9;
+                        }
+                }
+
+                switch (opt)
+                {
+                case CParser::OPTION_EOF:
+                        break;
+                case CParser::OPTION_KEYWORD:
+                        break;
+                case CParser::OPTION_ERROR:
+                        opt = CParser::OPTION_EOF;
+                        parser.error_msg("Unknown input in GAS_PHASE keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // temp
+                case 1: // temperature                  
+                        if (!(parser.get_iss() >> sol.tc))
+                        {
+                                sol.tc = 25;
+                        }
+                        break;
+
+                case 2: // dens
+                case 3: // density
+                        parser.get_iss() >> sol.density;
+                        break;
+
+                case 4: // units
+                case 8: // unit
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
+                                sol.units = token;                              
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 5: // redox
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.parse_couple(token) == CParser::OK) {
+                                default_pe = cxxPe_Data::store(sol.pe, token);
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 6: // ph
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.ph = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("H(1)");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 7: // pe
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.gas_phase_pe = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("E");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 9: // isotope
+                        {
+                                cxxIsotope isotope;
+                                if (isotope.read(parser) == cxxIsotope::OK) {
+                                        sol.add(isotope);
+                                }
+                        }
+                        break;
+
+                case 10: // water
+                        j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) {
+                                sol.mass_water = 1.0;
+                        } else if (j != CParser::TT_DIGIT) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for mass of water in gas_phase.", CParser::OT_CONTINUE);
+                        } else {
+                                std::istringstream(token) >> sol.mass_water;
+                        }
+                        break;
+
+                case CParser::OPTION_DEFAULT:
+                        {
+                                //  Read concentration
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                } else {
+                                        sol.add(conc);
+                                }
+                        }
+                        break;
+                }
+                if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
+        }
+#ifdef SKIP
+        //
+        // Sort totals by description
+        //
+        std::sort(sol.totals.begin(), sol.totals.end());
+#endif
+
+        //
+        // fix up default units and default pe
+        //
+        std::string token1;
+        std::vector<cxxConc>::iterator iter = sol.totals.begin();
+        for (; iter != sol.totals.end(); ++iter)
+        {
+                token = (*iter).get_description();
+                Utilities::str_tolower(token);
+                if ((*iter).get_units().empty()) {
+                        (*iter).set_units(sol.units);
+                } else {
+                        bool alk = false;
+                        if (token.find("alk") == 0) alk = true;
+                        token1 = (*iter).get_units();
+                        if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
+                                parser.incr_input_error();
+                        } else {
+                                (*iter).set_units(token1);
+                        }
+                }
+                if ((*iter).get_n_pe() < 0) {
+                        (*iter).set_n_pe(default_pe);
+                }
+        }
+        sol.default_pe = default_pe;
+        return sol;
+}
+#endif

GasPhase.h

@@ -0,0 +1,50 @@
+#if !defined(GASPHASE_H_INCLUDED)
+#define GASPHASE_H_INCLUDED
+
+#include "NumKeyword.h"
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxGasPhase : public cxxNumKeyword
+{
+
+public:
+        cxxGasPhase();
+        cxxGasPhase(struct gas_phase *);
+        ~cxxGasPhase();
+
+        enum GP_TYPE {
+                GP_PRESSURE     = 0,
+                GP_VOLUME       = 1
+        };
+
+        struct gas_phase *cxxGasPhase2gas_phase();
+
+        struct gas_comp *cxxGasPhaseComp2gas_comp();
+
+        //void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+
+protected:
+        cxxNameDouble gasPhaseComps;
+	GP_TYPE type;
+        double total_p;
+        double volume;
+public:
+        //static std::map<int, cxxGasPhase>& map;
+
+};
+
+#endif // !defined(GASPHASE_H_INCLUDED)

ISolution.cxx

@@ -0,0 +1,334 @@
+// ISolution.cxx: implementation of the cxxSolutionxx class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "ISolution.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+//static std::map<int, cxxISolution> ss_map;
+//std::map<int, cxxISolution>& cxxISolution::s_map = ss_map;
+
+cxxISolution::cxxISolution()
+: 
+units("mMol/kgw")
+{
+        density     = 1.0;
+        default_pe  = -1;
+}
+
+cxxISolution::cxxISolution(struct solution *solution_ptr)
+: cxxSolution(solution_ptr)
+        //, pe(cxxPe_Data::alloc())
+{
+        density     = solution_ptr->density;
+        units       = solution_ptr->units;
+        // totals
+        for (int i = 0; solution_ptr->totals[i].description != NULL; i++) {
+                cxxConc c(&(solution_ptr->totals[i]));
+                concs.insert(c);
+        }
+        default_pe  = solution_ptr->default_pe;
+        // pe_data
+        pes = pe_data_dup(solution_ptr->pe);
+}
+
+cxxISolution::~cxxISolution()
+{
+        pe_data_free(this->pes);
+}
+
+struct solution *cxxISolution::cxxISolution2solution()
+        //
+        // Builds a solution structure from instance of cxxISolution 
+        //
+{
+        struct solution *soln_ptr    = this->cxxSolution2solution();
+        soln_ptr->new_def            = TRUE;
+        soln_ptr->density            = this->density;
+        soln_ptr->units              = string_hsave(this->units.c_str());
+        soln_ptr->default_pe         = this->default_pe;
+        // pe
+        soln_ptr->pe = (struct pe_data *) pe_data_free(soln_ptr->pe);
+        soln_ptr->pe = pe_data_dup(this->pes);
+        // totals
+        soln_ptr->totals = (struct conc *) free_check_null(soln_ptr->totals);
+        soln_ptr->totals = cxxConc::cxxConc2conc(this->concs);
+        return(soln_ptr);
+}
+#ifdef SKIP
+cxxISolution& cxxISolution::read(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(11);
+                vopts.push_back("temp");         // 0
+                vopts.push_back("temperature");  // 1
+                vopts.push_back("dens");         // 2
+                vopts.push_back("density");      // 3
+                vopts.push_back("units");        // 4
+                vopts.push_back("redox");        // 5
+                vopts.push_back("ph");           // 6
+                vopts.push_back("pe");           // 7
+                vopts.push_back("unit");         // 8
+                vopts.push_back("isotope");      // 9
+                vopts.push_back("water");        // 10
+        }
+        // const int count_opt_list = vopts.size();
+
+        cxxISolution numkey;
+
+        // Read solution number and description
+        numkey.read_number_description(parser);
+
+        // Malloc space for solution data
+        //// g_solution_map[numkey.n_user()] = numkey;
+        s_map[numkey.n_user()] = numkey;
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        CParser::TOKEN_TYPE j;
+        
+        cxxISolution& sol = s_map[numkey.n_user()];
+        int default_pe = 0;
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPTION_DEFAULT)
+                {
+                        ptr = next_char;
+                        if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
+                                opt = 9;
+                        }
+                }
+
+                switch (opt)
+                {
+                case CParser::OPTION_EOF:
+                        break;
+                case CParser::OPTION_KEYWORD:
+                        break;
+                case CParser::OPTION_ERROR:
+                        opt = CParser::OPTION_EOF;
+                        parser.error_msg("Unknown input in SOLUTION keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // temp
+                case 1: // temperature                  
+                        if (!(parser.get_iss() >> sol.tc))
+                        {
+                                sol.tc = 25;
+                        }
+                        break;
+
+                case 2: // dens
+                case 3: // density
+                        parser.get_iss() >> sol.density;
+                        break;
+
+                case 4: // units
+                case 8: // unit
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
+                                sol.units = token;                              
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 5: // redox
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.parse_couple(token) == CParser::OK) {
+                                default_pe = cxxPe_Data::store(sol.pe, token);
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 6: // ph
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.ph = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("H(1)");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 7: // pe
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.solution_pe = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("E");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 9: // isotope
+                        {
+                                cxxIsotope isotope;
+                                if (isotope.read(parser) == cxxIsotope::OK) {
+                                        sol.add(isotope);
+                                }
+                        }
+                        break;
+
+                case 10: // water
+                        j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) {
+                                sol.mass_water = 1.0;
+                        } else if (j != CParser::TT_DIGIT) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for mass of water in solution.", CParser::OT_CONTINUE);
+                        } else {
+                                std::istringstream(token) >> sol.mass_water;
+                        }
+                        break;
+
+                case CParser::OPTION_DEFAULT:
+                        {
+                                //  Read concentration
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                } else {
+                                        sol.add(conc);
+                                }
+                        }
+                        break;
+                }
+                if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
+        }
+#ifdef SKIP
+        //
+        // Sort totals by description
+        //
+        std::sort(sol.totals.begin(), sol.totals.end());
+#endif
+
+        //
+        // fix up default units and default pe
+        //
+        std::string token1;
+        std::vector<cxxConc>::iterator iter = sol.totals.begin();
+        for (; iter != sol.totals.end(); ++iter)
+        {
+                token = (*iter).get_description();
+                Utilities::str_tolower(token);
+                if ((*iter).get_units().empty()) {
+                        (*iter).set_units(sol.units);
+                } else {
+                        bool alk = false;
+                        if (token.find("alk") == 0) alk = true;
+                        token1 = (*iter).get_units();
+                        if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
+                                parser.incr_input_error();
+                        } else {
+                                (*iter).set_units(token1);
+                        }
+                }
+                if ((*iter).get_n_pe() < 0) {
+                        (*iter).set_n_pe(default_pe);
+                }
+        }
+        sol.default_pe = default_pe;
+        return sol;
+}
+#endif
+#ifdef SKIP
+void cxxISolution::dump_xml(std::ostream& os, unsigned int indent)const
+{
+        unsigned int i;
+
+        for(i = 0; i < indent; ++i) os << Utilities::INDENT;            
+        os << "<solution>\n";
+
+        cxxNumKeyword::dump_xml(os, indent);
+
+        for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+        os << "<temp>" << this->get_tc() << "</temp>" << "\n";
+
+        for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+        os << "<pH>" << this->get_ph() << "</pH>" << "\n";
+
+        for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+        os << "<pe>" << this->get_solution_pe() << "</pe>" << "\n";
+
+        assert(this->pe.size() > 0);
+        assert(this->default_pe >= 0);
+        assert(this->pe.size() > (unsigned int) this->default_pe);
+        //this->pe[this->default_pe].dump_xml(os, indent + 1);
+
+        for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+        os << "<units>" << this->get_units() << "</units>" << "\n";
+
+        for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+        os << "<density>" << this->get_density() << "</density>" << "\n";
+
+        // foreach conc
+        if (!this->totals.empty())
+        {
+                for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+                os << "<totals>\n";
+
+                std::vector<cxxConc>::const_iterator iter = this->totals.begin();
+                for(; iter != this->totals.end(); ++iter)
+                {
+                        (*iter).dump_xml(*this, os, indent + 2);
+                }
+
+                for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+                os << "</totals>\n";
+        }
+
+        // foreach isotope
+        if (!this->isotopes.empty())
+        {
+                for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+                os << "<isotopes>\n";
+
+                std::list<cxxIsotope>::const_iterator iter = this->isotopes.begin();
+                for(; iter != this->isotopes.end(); ++iter)
+                {
+                        (*iter).dump_xml(os, indent + 2);
+                }
+
+                for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+                os << "</isotopes>\n";
+        }
+
+        for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;                
+        os << "<water>" << this->get_mass_water() << "</water>" << "\n";
+
+        for(i = 0; i < indent; ++i) os << Utilities::INDENT;            
+        os << "</solution>" << "\n";
+}
+#endif

ISolution.h

@@ -0,0 +1,56 @@
+#if !defined(ISOLUTION_H_INCLUDED)
+#define ISOLUTION_H_INCLUDED
+
+//#include "Parser.h"
+#include "NumKeyword.h"
+#include "Solution.h"
+#include "Conc.h"
+//#include "Isotope.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+#include <set>     // std::set
+
+
+class cxxISolution : public cxxSolution
+{
+
+public:
+        cxxISolution();
+        cxxISolution(struct solution *);
+        //cxxISolution(const cxxISolution&);
+        ~cxxISolution();
+
+        //static cxxISolution& read(CParser& parser);
+
+        //void add(cxxConc conc)       { this->concs.push_back(conc); }
+
+        struct solution *cxxISolution2solution();
+
+        double get_density()const {return this->density;}
+        void set_density(double density) {this->density = density;}
+
+        std::string get_units()const {return units;}
+        void set_units(std::string units) {units = units;}
+
+        //char * get_redox()const {return this->pe[this->default_pe].get_name();}
+
+        //void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+protected:
+        friend class cxxConc; // for this->pe access
+        double density;
+        std::string units;
+        std::set<cxxConc> concs; 
+        //std::map <char *, struct reaction *> pe;
+        struct pe_data *pes;
+        int default_pe;
+
+public:
+        //static std::map<int, cxxISolution>& map;
+
+};
+
+#endif // !defined(ISOLUTION_H_INCLUDED)

Isotope.cxx

@@ -0,0 +1,241 @@
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+#include "Isotope.h"
+#include "Utils.h"
+#include "Parser.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>
+#include <sstream>                       // std::ostrstream
+
+cxxIsotope::cxxIsotope(void)
+: isotope_number(0.0)
+{
+}
+
+cxxIsotope::cxxIsotope(struct isotope *isotope_ptr)
+{
+        isotope_number          = isotope_ptr->isotope_number;
+        elt_name                = isotope_ptr->elt_name;
+        isotope_name            = isotope_ptr->isotope_name;
+        total                   = isotope_ptr->total;
+        ratio                   = isotope_ptr->ratio;
+        ratio_uncertainty       = isotope_ptr->ratio_uncertainty;
+}
+
+cxxIsotope::~cxxIsotope(void)
+{
+}
+
+struct isotope *cxxIsotope::list2isotope(std::list <cxxIsotope> &isolist)
+        // takes a std::list of cxxIsotope structures
+        // returns array of isotope structures
+{
+        struct isotope *iso;
+        if (isolist.size() <= 0) {
+                return NULL;
+        } else {
+                iso = (struct isotope *) PHRQ_malloc((size_t) ((isolist.size()) * sizeof(struct isotope)));
+                if (iso == NULL) malloc_error();
+                int i = 0;
+                for (std::list <cxxIsotope>::iterator it = isolist.begin(); it != isolist.end(); ++it) {
+                        iso[i].isotope_number          = it->isotope_number;
+                        iso[i].elt_name                = it->elt_name;
+                        iso[i].total                   = it->total;
+                        iso[i].ratio                   = it->ratio;
+                        iso[i].ratio_uncertainty       = it->ratio_uncertainty;
+                        iso[i].master                  = it->master();
+                        iso[i].primary                 = it->primary();
+                        i++;
+                }                       
+        }
+        return(iso);
+}
+
+#ifdef SKIP
+std::string cxxIsotope::get_name()const
+{
+        std::ostringstream oss;
+        //std::ostrstream oss;
+        oss << this->isotope_number << this->elt_name;
+        return oss.str();
+}
+#endif
+
+void cxxIsotope::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        unsigned int i;
+
+        std::string indent0(""), indent1("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+
+        s_oss << indent0;
+        s_oss << "<soln_isotope=\""  << std::endl;
+
+        s_oss << indent1;
+        s_oss << "iso_isotope_number=\"" << this->isotope_number << "\"" << std::endl;
+
+        s_oss << indent1;
+        s_oss << "iso_elt_name=\"" << this->elt_name << "\"" << std::endl;
+
+        s_oss << indent1;
+        s_oss << "iso_isotope_name=\"" << this->isotope_name << "\"" << std::endl;
+
+        s_oss << indent1;
+        s_oss << "iso_total=\"" << this->total << "\"" << std::endl;
+
+        s_oss << indent1;
+        s_oss << "iso_ratio=\"" << this->ratio << "\"" << std::endl;
+
+        if (this->ratio_uncertainty != NAN) {
+                s_oss << indent1;
+                s_oss << "iso_ratio_uncertainty=\"" << this->ratio_uncertainty << "\"" << std::endl;
+        }
+        s_oss << indent0;
+        s_oss << "\">" << std::endl;
+}
+
+void cxxIsotope::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        unsigned int i;
+
+        std::string indent0("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+
+        s_oss << indent0;
+        s_oss << this->isotope_name << " ";
+        s_oss << this->isotope_number << " ";
+        s_oss << this->elt_name << " ";
+        s_oss << this->total << " ";
+        s_oss << this->ratio << " ";
+        if (this->ratio_uncertainty != NAN) {
+                s_oss << this->ratio_uncertainty << " ";
+        }
+        s_oss << std::endl;
+}
+
+CParser::STATUS_TYPE cxxIsotope::read_raw(CParser& parser)
+{
+        std::string token;
+        std::istream::pos_type next_char;
+        CParser::TOKEN_TYPE j;
+
+        // isotope_name
+        j = parser.copy_token(token, next_char);
+
+        if (j == CParser::TT_EMPTY) {
+                this->isotope_name = NULL;
+                return(CParser::PARSER_OK);
+        }
+        this->isotope_name  = string_hsave(token.c_str());
+
+        // isotope_number
+        if( !(parser.get_iss() >> isotope_number)) {
+                return CParser::PARSER_ERROR;
+        }
+
+        // elt_name
+        if( !(parser.get_iss() >> token)) {
+                return CParser::PARSER_ERROR;
+        }
+        this->elt_name  = string_hsave(token.c_str());
+
+        // total
+        if( !(parser.get_iss() >> this->total)) {
+                return CParser::PARSER_ERROR;
+        }
+
+        // ratio
+        if( !(parser.get_iss() >> this->ratio)) {
+                return CParser::PARSER_ERROR;
+        }
+
+        // ratio_uncertainty
+        j = parser.copy_token(token, next_char);
+        if (j == CParser::TT_EMPTY) {
+                this->ratio_uncertainty = NAN;
+        } else if (j != CParser::TT_DIGIT) {
+                parser.incr_input_error();
+                parser.error_msg("Expected numeric value for mass of water in solution.", CParser::OT_CONTINUE);
+        } else {
+                std::istringstream(token) >> this->ratio_uncertainty;
+        }
+
+        return CParser::PARSER_OK;
+}
+
+bool cxxIsotope::operator<(const cxxIsotope& isotope)const
+{
+        int i = Utilities::strcmp_nocase(this->elt_name, isotope.elt_name);
+        if (i != 0) return (i < 0);
+        return ( this->isotope_number < isotope.isotope_number );
+}
+
+struct master *cxxIsotope::master(void)
+{
+        return (master_bsearch(this->elt_name));
+}
+
+struct master *cxxIsotope::primary(void)
+{
+        return (master_bsearch_primary(this->elt_name));
+}
+
+#ifdef SKIP
+cxxIsotope::STATUS cxxIsotope::read(CParser& parser)
+{
+        if ( !(parser.get_iss() >> this->isotope_number) ) {
+                assert(parser.get_iss().fail());
+                parser.incr_input_error();
+                parser.error_msg("Expected isotope name to"
+                        " begin with an isotopic number.", CParser::OT_CONTINUE);
+                return ERROR;
+        }
+        assert(parser.get_iss().good() || parser.get_iss().eof());
+
+        // read and save element name
+        std::istringstream::int_type c = parser.get_iss().peek();
+        if ( c == std::char_traits<char>::eof() || !(::isupper(c)) ) {
+                parser.error_msg("Expecting element name.", CParser::OT_CONTINUE);
+                parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                parser.incr_input_error();
+                return ERROR;
+        }
+        assert(parser.get_iss().good() || parser.get_iss().eof());
+        if ( !(parser.get_iss() >> this->elt_name) ) {
+                // should never get here
+                return ERROR;
+        }
+        assert(parser.get_iss().good() || parser.get_iss().eof());
+        assert(!this->elt_name.empty() && ::isupper(this->elt_name[0]));
+
+        // read and store isotope ratio
+        if ( !(parser.get_iss() >> this->ratio) ) {
+                assert(parser.get_iss().fail());
+                parser.incr_input_error();
+                parser.error_msg("Expected numeric value for isotope ratio.", CParser::OT_CONTINUE);
+                return ERROR;
+        }
+        assert(parser.get_iss().good() || parser.get_iss().eof());
+
+        // read and store isotope ratio
+        this->ratio_uncertainty_defined = false;
+        if ( !(parser.get_iss() >> this->ratio_uncertainty)) {
+                if ( !parser.get_iss().eof() ) {
+                        parser.incr_input_error();
+                        parser.error_msg("Expected numeric value for uncertainty in isotope ratio.", CParser::OT_CONTINUE);
+                        return ERROR;
+                }
+        } else {
+                this->ratio_uncertainty_defined = true;
+        }
+        assert(parser.get_iss().good() || parser.get_iss().eof());
+        return OK;
+}
+
+
+#endif

Isotope.h

@@ -0,0 +1,56 @@
+#if !defined(ISOTOPE_H_INCLUDED)
+#define ISOTOPE_H_INCLUDED
+
+#include "Parser.h"
+#include <ostream>   // std::ostream
+#include <string>    // std::string
+#include <list>    // std::list
+
+class cxxIsotope
+{
+public:
+        cxxIsotope(void);
+        cxxIsotope(struct isotope *isotope_ptr);
+        ~cxxIsotope(void);
+
+        enum STATUS {
+                ERROR = 0,
+                OK    = 1
+        };
+
+        //cxxIsotope::STATUS read(CParser& parser);
+        static struct isotope * list2isotope(std::list<cxxIsotope> &t);
+
+        void dump_xml(std::ostream& os, unsigned int indent)const;
+        void dump_raw(std::ostream& os, unsigned int indent)const;
+
+        CParser::STATUS_TYPE cxxIsotope::read_raw(CParser& parser);
+
+        char * get_isotope_name()const          { return this->isotope_name;}
+        void   set_isotope_name(char * cstring) { this->isotope_name = cstring;}
+        char * get_elt_name()const              { return this->elt_name;}
+        void   set_elt_name(char * cstring)     { this->elt_name = cstring;}
+
+        double get_ratio()const              { return this->ratio; }
+
+        double get_ratio_uncertainty()const  { return this->ratio_uncertainty; }
+
+        bool get_ratio_uncertainty_defined()const  { return this->ratio_uncertainty_defined; }
+
+        bool operator<(const cxxIsotope& conc)const;
+        
+        struct master *master(void);
+        struct master *primary(void);
+
+private:
+        double       isotope_number;
+        char *       elt_name;
+        char *       isotope_name;
+        double       total;
+        double       ratio;
+        double       ratio_uncertainty;
+        //struct master *master;
+        //struct master *primary;
+        bool         ratio_uncertainty_defined;
+};
+#endif // ISOTOPE_H_INCLUDED

KineticsComp.cxx

@@ -0,0 +1,504 @@
+// KineticsComp.cxx: implementation of the cxxKineticsComp class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "KineticsComp.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxKineticsComp::cxxKineticsComp()
+        //
+        // default constructor for cxxKineticsComp 
+        //
+{
+        rate_name                     = NULL;
+        tol                           = 1e-8;
+        m                             = 0.0;
+        m0                            = 0.0;
+        moles                         = 0.0;
+        namecoef.type                 = cxxNameDouble::ND_NAME_COEF;
+}
+
+cxxKineticsComp::cxxKineticsComp(struct kinetics_comp *kinetics_comp_ptr)
+        //
+        // constructor for cxxKineticsComp from struct kinetics_comp
+        //
+: 
+namecoef(kinetics_comp_ptr->list, kinetics_comp_ptr->count_list, cxxNameDouble::ND_NAME_COEF)
+{
+        rate_name                    = kinetics_comp_ptr->rate_name;
+        tol                          = kinetics_comp_ptr->tol;
+        m                            = kinetics_comp_ptr->m;
+        m0                           = kinetics_comp_ptr->m0;
+        moles                        = kinetics_comp_ptr->moles;
+        for (int i = 0; i < kinetics_comp_ptr->count_d_params; i++) {
+                this->d_params.push_back(kinetics_comp_ptr->d_params[i]);
+        }
+}
+
+cxxKineticsComp::~cxxKineticsComp()
+{
+}
+
+struct kinetics_comp *cxxKineticsComp::cxxKineticsComp2kinetics_comp(std::list<cxxKineticsComp>& el)
+        //
+        // Builds kinetics_comp structure from of cxxKineticsComp 
+        //
+{
+        struct kinetics_comp *kinetics_comp_ptr = (struct kinetics_comp *) PHRQ_malloc((size_t) (el.size() * sizeof(struct kinetics_comp)));
+        if (kinetics_comp_ptr == NULL) malloc_error();
+
+        int i = 0;
+        for (std::list<cxxKineticsComp>::iterator it = el.begin(); it != el.end(); ++it) {
+                kinetics_comp_ptr[i].rate_name              =  it->rate_name;
+                kinetics_comp_ptr[i].list                   =  it->namecoef.name_coef();
+                kinetics_comp_ptr[i].count_list             =  it->namecoef.size();
+                kinetics_comp_ptr[i].tol                    =  it->tol;
+                kinetics_comp_ptr[i].m                      =  it->m;
+                kinetics_comp_ptr[i].initial_moles          =  0.;
+                kinetics_comp_ptr[i].m0                     =  it->m0;
+                kinetics_comp_ptr[i].moles                  =  it->moles;
+                kinetics_comp_ptr[i].count_c_params         =  0;
+                kinetics_comp_ptr[i].c_params               =  NULL;
+/*
+                kinetics_comp_ptr[i].count_d_params         =  0;
+                kinetics_comp_ptr[i].d_params               =  NULL;
+*/
+
+                kinetics_comp_ptr[i].count_d_params         =  it->d_params.size();
+                kinetics_comp_ptr[i].d_params               =  NULL;
+                if (it->d_params.size() > 0) {
+                        kinetics_comp_ptr[i].d_params = (double *) PHRQ_malloc((size_t) (it->d_params.size() * sizeof(double)));
+                        if (kinetics_comp_ptr[i].d_params == NULL) malloc_error();
+                        std::copy(it->d_params.begin(), it->d_params.end(), kinetics_comp_ptr[i].d_params);
+                }
+		i++;
+        }
+        return(kinetics_comp_ptr);
+}
+#ifdef SKIP
+void cxxKineticsComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing kinetics_comp message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Kinetics_Comp element and attributes
+
+        s_oss << indent0 << "formula=\"" << this->formula << "\"" << std::endl;
+        s_oss << indent0 << "moles=\"" << this->moles  << "\"" << std::endl;
+        s_oss << indent0 << "la=\"" << this->la     << "\"" << std::endl;
+        s_oss << indent0 << "charge_balance=\"" << this->charge_balance << "\"" << std::endl;
+        if (this->phase_name != NULL) {
+                s_oss << indent0 << "phase_name=\"" << this->phase_name << "\"" << std::endl;
+        }
+        if (this->rate_name != NULL) {
+                s_oss << indent0 << "rate_name=\"" << this->rate_name << "\"" << std::endl;
+        }
+        s_oss << indent0 << "phase_proportion=\"" << this->phase_proportion  << "\"" << std::endl;
+
+        // totals
+        s_oss << indent0;
+        s_oss << "<totals " << std::endl;
+        this->totals.dump_xml(s_oss, indent + 1);
+
+        // formula_totals
+        s_oss << indent0;
+        s_oss << "<formula_totals " << std::endl;
+        this->formula_totals.dump_xml(s_oss, indent + 1);
+}
+#endif
+void cxxKineticsComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing kinetics_comp message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Kinetics_Comp element and attributes
+
+        s_oss << indent0 << "-rate_name             " << this->rate_name << std::endl;
+        s_oss << indent0 << "-tol                   " << this->tol  << std::endl;
+        s_oss << indent0 << "-m                     " << this->m     << std::endl;
+        s_oss << indent0 << "-m0                    " << this->m0  << std::endl;
+        s_oss << indent0 << "-moles                 " << this->moles  << std::endl;
+
+        // namecoef
+        s_oss << indent0;
+        s_oss << "-namecoef" << std::endl;
+        this->namecoef.dump_raw(s_oss, indent + 1);
+
+        // d_params
+        s_oss << indent0;
+        s_oss << "-d_params" << std::endl;
+        {
+                int i = 0;
+                s_oss << indent1;
+                for (std::vector<double>::const_iterator it = d_params.begin(); it != d_params.end(); it++) {
+                        if (i++ == 5) {
+                                s_oss << std::endl;
+                                s_oss << indent1;
+                                i = 0;
+                        }
+                        s_oss << *it << " ";
+                }
+                s_oss << std::endl;
+        }
+}
+
+void cxxKineticsComp::read_raw(CParser& parser)
+{
+        std::string str;
+        double d;
+
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(10);
+                vopts.push_back("rate_name");                  // 0
+                vopts.push_back("tol");                        // 1
+                vopts.push_back("m");                          // 2
+                vopts.push_back("m0");                         // 3
+                vopts.push_back("moles");                      // 4
+                vopts.push_back("namecoef");                   // 5
+                vopts.push_back("d_params");                   // 6
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        int opt_save;
+
+        opt_save = CParser::OPT_ERROR;
+        bool rate_name_defined(false); 
+        bool tol_defined(false); 
+        bool m_defined(false); 
+        bool m0_defined(false);
+        bool moles_defined(false);
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_KEYWORD;
+                        // Allow return to Kinetics for more processing
+                        //parser.error_msg("Unknown input in KINETICS_COMP read.", CParser::OT_CONTINUE);
+                        //parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // rate_name
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->rate_name = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for rate_name.", CParser::OT_CONTINUE);
+                        } else {
+                                this->rate_name = string_hsave(str.c_str());
+                        }
+                        rate_name_defined = true;
+                        break;
+
+                case 1: // tol
+                        if (!(parser.get_iss() >> this->tol))
+                        {
+                                this->tol = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for tol.", CParser::OT_CONTINUE);
+                        }
+                        tol_defined = true;
+                        break;
+
+                case 2: // m
+                        if (!(parser.get_iss() >> this->m))
+                        {
+                                this->m = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for m.", CParser::OT_CONTINUE);
+                        }
+                        m_defined = true;
+                        break;
+
+                case 3: // m0
+                        if (!(parser.get_iss() >> this->m0))
+                        {
+                                this->m0 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for m0.", CParser::OT_CONTINUE);
+                        }
+                        m0_defined = true;
+                        break;
+
+
+                case 4: // moles
+                        if (!(parser.get_iss() >> this->moles))
+                        {
+                                this->moles = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for moles.", CParser::OT_CONTINUE);
+                        }
+                        moles_defined = true;
+                        break;
+
+
+                case 5: // namecoef
+                        if ( this->namecoef.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected element name and molality for namecoef.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 5;
+                        break;
+
+                case 6: // d_params
+                        while (parser.copy_token(token, next_char) == CParser::TT_DIGIT) {
+                                sscanf(token.c_str(), "%lf", &d);
+                                this->d_params.push_back(d);
+                        }
+                        opt_save = 6;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (rate_name_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Rate_name not defined for KineticsComp input.", CParser::OT_CONTINUE);
+        }
+        if (tol_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Tol not defined for KineticsComp input.", CParser::OT_CONTINUE);
+        }
+        if (m_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("M not defined for KineticsComp input.", CParser::OT_CONTINUE);
+        }
+        if (m0_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("M0 not defined for KineticsComp input.", CParser::OT_CONTINUE);
+        }
+        if (moles_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Moles not defined for KineticsComp input.", CParser::OT_CONTINUE);
+        }
+}
+
+#ifdef SKIP
+cxxKineticsComp& cxxKineticsComp::read(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(11);
+                vopts.push_back("temp");         // 0
+                vopts.push_back("temperature");  // 1
+                vopts.push_back("dens");         // 2
+                vopts.push_back("density");      // 3
+                vopts.push_back("units");        // 4
+                vopts.push_back("redox");        // 5
+                vopts.push_back("ph");           // 6
+                vopts.push_back("pe");           // 7
+                vopts.push_back("unit");         // 8
+                vopts.push_back("isotope");      // 9
+                vopts.push_back("water");        // 10
+        }
+        // const int count_opt_list = vopts.size();
+
+        cxxKineticsComp numkey;
+
+        // Read kinetics_comp number and description
+        numkey.read_number_description(parser);
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        CParser::TOKEN_TYPE j;
+        
+        //cxxKineticsComp& sol = s_map[numkey.n_user()];
+        int default_pe = 0;
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPTION_DEFAULT)
+                {
+                        ptr = next_char;
+                        if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
+                                opt = 9;
+                        }
+                }
+
+                switch (opt)
+                {
+                case CParser::OPTION_EOF:
+                        break;
+                case CParser::OPTION_KEYWORD:
+                        break;
+                case CParser::OPTION_ERROR:
+                        opt = CParser::OPTION_EOF;
+                        parser.error_msg("Unknown input in KINETICS_COMP keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // temp
+                case 1: // temperature                  
+                        if (!(parser.get_iss() >> sol.tc))
+                        {
+                                sol.tc = 25;
+                        }
+                        break;
+
+                case 2: // dens
+                case 3: // density
+                        parser.get_iss() >> sol.density;
+                        break;
+
+                case 4: // units
+                case 8: // unit
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
+                                sol.units = token;                              
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 5: // redox
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.parse_couple(token) == CParser::OK) {
+                                default_pe = cxxPe_Data::store(sol.pe, token);
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 6: // ph
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.ph = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("H(1)");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 7: // pe
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.kinetics_comp_pe = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("E");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 9: // isotope
+                        {
+                                cxxIsotope isotope;
+                                if (isotope.read(parser) == cxxIsotope::OK) {
+                                        sol.add(isotope);
+                                }
+                        }
+                        break;
+
+                case 10: // water
+                        j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) {
+                                sol.mass_water = 1.0;
+                        } else if (j != CParser::TT_DIGIT) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for mass of water in kinetics_comp.", CParser::OT_CONTINUE);
+                        } else {
+                                std::istringstream(token) >> sol.mass_water;
+                        }
+                        break;
+
+                case CParser::OPTION_DEFAULT:
+                        {
+                                //  Read concentration
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                } else {
+                                        sol.add(conc);
+                                }
+                        }
+                        break;
+                }
+                if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
+        }
+#ifdef SKIP
+        //
+        // Sort totals by description
+        //
+        std::sort(sol.totals.begin(), sol.totals.end());
+#endif
+
+        //
+        // fix up default units and default pe
+        //
+        std::string token1;
+        std::vector<cxxConc>::iterator iter = sol.totals.begin();
+        for (; iter != sol.totals.end(); ++iter)
+        {
+                token = (*iter).get_description();
+                Utilities::str_tolower(token);
+                if ((*iter).get_units().empty()) {
+                        (*iter).set_units(sol.units);
+                } else {
+                        bool alk = false;
+                        if (token.find("alk") == 0) alk = true;
+                        token1 = (*iter).get_units();
+                        if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
+                                parser.incr_input_error();
+                        } else {
+                                (*iter).set_units(token1);
+                        }
+                }
+                if ((*iter).get_n_pe() < 0) {
+                        (*iter).set_n_pe(default_pe);
+                }
+        }
+        sol.default_pe = default_pe;
+        return sol;
+}
+#endif
+

KineticsComp.h

@@ -0,0 +1,44 @@
+#if !defined(KINETICSCOMP_H_INCLUDED)
+#define KINETICSCOMP_H_INCLUDED
+
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxKineticsComp 
+{
+
+public:
+        cxxKineticsComp();
+        cxxKineticsComp(struct kinetics_comp *);
+        ~cxxKineticsComp();
+
+        static struct kinetics_comp *cxxKineticsComp2kinetics_comp(std::list<cxxKineticsComp>& el);
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+        char * rate_name;
+        cxxNameDouble namecoef;
+        double tol;
+        double m;
+        double m0;
+        double moles;
+        std::vector<double> d_params;
+
+public:
+
+};
+
+#endif // !defined(KINETICSCOMP_H_INCLUDED)

KineticsCxx.cxx

@@ -0,0 +1,538 @@
+// Kinetics.cxx: implementation of the cxxKinetics class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "KineticsCxx.h"
+#include "KineticsComp.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxKinetics::cxxKinetics()
+        //
+        // default constructor for cxxKinetics 
+        //
+: cxxNumKeyword()
+{
+        step_divide                 = 1.0;
+        rk                          = 3;
+        bad_step_max                = 500;
+        use_cvode                   = false;
+        totals.type                 = cxxNameDouble::ND_ELT_MOLES;
+}
+
+cxxKinetics::cxxKinetics(struct kinetics *kinetics_ptr)
+        //
+        // constructor for cxxKinetics from struct kinetics
+        //
+: 
+cxxNumKeyword(),
+totals(kinetics_ptr->totals)
+{
+        int i;
+
+        this->set_description(kinetics_ptr->description);
+        n_user                       = kinetics_ptr->n_user;     
+        n_user_end                   = kinetics_ptr->n_user_end;  
+        step_divide                  = kinetics_ptr->step_divide; 
+        rk                           = kinetics_ptr->rk; 
+        bad_step_max                 = kinetics_ptr->bad_step_max; 
+        use_cvode                    = (kinetics_ptr->use_cvode == TRUE); 
+
+        // kinetics components
+        for (i = 0; i < kinetics_ptr->count_comps; i++) {
+                cxxKineticsComp ec(&(kinetics_ptr->comps[i]));
+                this->kineticsComps.push_back(ec);
+        }
+
+        // steps
+        for (i = 0; i < kinetics_ptr->count_steps; i++) {
+                this->steps.push_back(kinetics_ptr->steps[i]);
+        }
+}
+
+cxxKinetics::~cxxKinetics()
+{
+}
+
+struct kinetics *cxxKinetics::cxxKinetics2kinetics()
+        //
+        // Builds a kinetics structure from instance of cxxKinetics 
+        //
+{
+        struct kinetics *kinetics_ptr = kinetics_alloc();
+        
+        kinetics_ptr->description                 = this->get_description();  
+        kinetics_ptr->n_user                      = this->n_user;            
+        kinetics_ptr->n_user_end                  = this->n_user_end;        
+        kinetics_ptr->step_divide                 = this->step_divide;
+        kinetics_ptr->rk                          = this->rk;
+        kinetics_ptr->bad_step_max                = this->bad_step_max;
+        kinetics_ptr->use_cvode                   = (int) this->use_cvode;
+
+        // totals
+        kinetics_ptr->totals                      = this->totals.elt_list();
+
+        // comps
+        kinetics_ptr->count_comps             = this->kineticsComps.size();
+        kinetics_ptr->comps                   = (struct kinetics_comp *) free_check_null(kinetics_ptr->comps);
+        kinetics_ptr->comps                   = cxxKineticsComp::cxxKineticsComp2kinetics_comp(this->kineticsComps);
+
+        // steps
+    kinetics_ptr->count_steps                     = this->steps.size();
+    kinetics_ptr->steps                       = (double *) free_check_null(kinetics_ptr->steps);
+        if (this->steps.size() > 0) {
+                kinetics_ptr->steps = (double *) PHRQ_malloc((size_t) (this->steps.size() * sizeof(double)));
+                if (kinetics_ptr->steps == NULL) malloc_error();
+                std::copy(this->steps.begin(), this->steps.end(), kinetics_ptr->steps);
+                /*
+                int i = 0;
+                for (std::vector<double>::iterator it = this->steps.begin(); it != this->steps.end(); it++) {
+                        kinetics_ptr->steps[i] = *it;
+                }
+                */
+        }
+        return(kinetics_ptr);
+}
+
+#ifdef SKIP
+void cxxKinetics::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing kinetics message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Kinetics element and attributes
+        s_oss << indent0;
+        s_oss << "<kinetics " << std::endl;
+
+        s_oss << indent1;
+        s_oss << "pitzer_kinetics_gammas=\"" << this->pitzer_kinetics_gammas << "\"" << std::endl;
+
+        // components
+        s_oss << indent1;
+        s_oss << "<component " << std::endl;
+        for (std::list<cxxKineticsComp>::const_iterator it = kineticsComps.begin(); it != kineticsComps.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+
+        return;
+}
+#endif
+
+void cxxKinetics::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing kinetics message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Kinetics element and attributes
+        s_oss << indent0;
+        s_oss << "KINETICS_RAW       " << this->n_user  << " " << this->description << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-step_divide       " << this->step_divide  << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-rk                " << this->rk  << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-bad_step_max      " << this->bad_step_max  << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-use_cvode         " << this->use_cvode  << std::endl;
+
+        // kineticsComps structures
+        for (std::list<cxxKineticsComp>::const_iterator it = kineticsComps.begin(); it != kineticsComps.end(); ++it) {
+                s_oss << indent1;
+                s_oss << "-component" << std::endl;
+                it->dump_raw(s_oss, indent + 2);
+        }
+
+        // totals
+        s_oss << indent1;
+        s_oss << "-totals         "  << std::endl;
+        this->totals.dump_raw(s_oss, indent + 2);
+
+        // steps
+        s_oss << indent1;
+        s_oss << "-steps         "  << std::endl;
+        {
+                int i = 0;
+                s_oss << indent2;
+                for (std::vector<double>::const_iterator it = this->steps.begin(); it != this->steps.end(); it++) {
+                        if (i++ == 5) {
+                                s_oss << std::endl;
+                                s_oss << indent2;
+                                i = 0;
+                        }
+                        s_oss << *it << " ";
+                }
+                s_oss << std::endl;
+        }       
+        return;
+}
+
+void cxxKinetics::read_raw(CParser& parser)
+{
+
+        double d;
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(15);
+                vopts.push_back("step_divide");     
+                vopts.push_back("rk");                  
+                vopts.push_back("bad_step_max");                
+                vopts.push_back("use_cvode");           
+                vopts.push_back("component");           
+                vopts.push_back("totals");              
+                vopts.push_back("steps");               
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read kinetics number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_ERROR;
+        bool step_divide_defined(false); 
+        bool rk_defined(false); 
+        bool bad_step_max_defined(false); 
+        bool use_cvode_defined(false); 
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in KINETICS_COMP_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case 0: // step_divide
+                        if (!(parser.get_iss() >> this->step_divide))
+                        {
+                                this->step_divide = 1.0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for step_divide.", CParser::OT_CONTINUE);
+                        }
+                        step_divide_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 1: // rk
+                        if (!(parser.get_iss() >> this->rk))
+                        {
+                                this->rk = 3;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected integer value for rk.", CParser::OT_CONTINUE);
+                        }
+                        rk_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 2: // bad_step_max
+                        if (!(parser.get_iss() >> this->bad_step_max))
+                        {
+                                this->bad_step_max = 500;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected integer value for bad_step_max.", CParser::OT_CONTINUE);
+                        }
+                        bad_step_max_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 3: // use_cvode
+                        if (!(parser.get_iss() >> this->use_cvode))
+                        {
+                                this->use_cvode = false;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected boolean value for use_cvode.", CParser::OT_CONTINUE);
+                        }
+                        use_cvode_defined = true;
+                        useLastLine = false;
+                        break;
+
+                case 4: // component
+                        {
+                                cxxKineticsComp kc;
+                                kc.read_raw(parser);
+                                this->kineticsComps.push_back(kc);
+                        }
+                        useLastLine = true;
+                        break;
+
+                case 5: // totals
+                        if ( this->totals.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected element name and molality for KineticsComp totals.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 5;
+                        useLastLine = false;
+
+                case 6: // steps
+                        while (parser.copy_token(token, next_char) == CParser::TT_DIGIT) {
+                                //sscanf(token.c_str(), "%lf", &d);
+                                //this->steps.push_back(d);
+				std::istringstream iss(token);
+				if (!(iss >> d)) {
+					parser.incr_input_error();
+					parser.error_msg("Expected numeric value for steps.", CParser::OT_CONTINUE);
+				} else {
+					this->steps.push_back(d);
+				}
+                        }
+                        opt_save = 6;
+                        useLastLine = false;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (step_divide_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Step_divide not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (rk_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Rk not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (bad_step_max_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Bad_step_max not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (use_cvode_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Use_cvode not defined for KINETICS_RAW input.", CParser::OT_CONTINUE);
+        }
+}
+#ifdef SKIP
+cxxKinetics& cxxKinetics::read(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(11);
+                vopts.push_back("temp");         // 0
+                vopts.push_back("temperature");  // 1
+                vopts.push_back("dens");         // 2
+                vopts.push_back("density");      // 3
+                vopts.push_back("units");        // 4
+                vopts.push_back("redox");        // 5
+                vopts.push_back("ph");           // 6
+                vopts.push_back("pe");           // 7
+                vopts.push_back("unit");         // 8
+                vopts.push_back("isotope");      // 9
+                vopts.push_back("water");        // 10
+        }
+        // const int count_opt_list = vopts.size();
+
+        cxxKinetics numkey;
+
+        // Read kinetics number and description
+        numkey.read_number_description(parser);
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        CParser::TOKEN_TYPE j;
+        
+        //cxxKinetics& sol = s_map[numkey.n_user()];
+        int default_pe = 0;
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPTION_DEFAULT)
+                {
+                        ptr = next_char;
+                        if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
+                                opt = 9;
+                        }
+                }
+
+                switch (opt)
+                {
+                case CParser::OPTION_EOF:
+                        break;
+                case CParser::OPTION_KEYWORD:
+                        break;
+                case CParser::OPTION_ERROR:
+                        opt = CParser::OPTION_EOF;
+                        parser.error_msg("Unknown input in KINETICS keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // temp
+                case 1: // temperature                  
+                        if (!(parser.get_iss() >> sol.tc))
+                        {
+                                sol.tc = 25;
+                        }
+                        break;
+
+                case 2: // dens
+                case 3: // density
+                        parser.get_iss() >> sol.density;
+                        break;
+
+                case 4: // units
+                case 8: // unit
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
+                                sol.units = token;                              
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 5: // redox
+                        if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
+                        if (parser.parse_couple(token) == CParser::OK) {
+                                default_pe = cxxPe_Data::store(sol.pe, token);
+                        } else {
+                                parser.incr_input_error();
+                        }
+                        break;
+
+                case 6: // ph
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.ph = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("H(1)");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 7: // pe
+                        {
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                        break;
+                                }
+                                sol.kinetics_pe = conc.get_input_conc();
+                                if (conc.get_equation_name().empty()) {
+                                        break;
+                                }
+                                conc.set_description("E");
+                                sol.add(conc);
+                        }
+                        break;
+
+                case 9: // isotope
+                        {
+                                cxxIsotope isotope;
+                                if (isotope.read(parser) == cxxIsotope::OK) {
+                                        sol.add(isotope);
+                                }
+                        }
+                        break;
+
+                case 10: // water
+                        j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) {
+                                sol.mass_water = 1.0;
+                        } else if (j != CParser::TT_DIGIT) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for mass of water in kinetics.", CParser::OT_CONTINUE);
+                        } else {
+                                std::istringstream(token) >> sol.mass_water;
+                        }
+                        break;
+
+                case CParser::OPTION_DEFAULT:
+                        {
+                                //  Read concentration
+                                cxxConc conc;
+                                if (conc.read(parser, sol) == cxxConc::ERROR) {
+                                        parser.incr_input_error();
+                                } else {
+                                        sol.add(conc);
+                                }
+                        }
+                        break;
+                }
+                if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
+        }
+#ifdef SKIP
+        //
+        // Sort totals by description
+        //
+        std::sort(sol.totals.begin(), sol.totals.end());
+#endif
+
+        //
+        // fix up default units and default pe
+        //
+        std::string token1;
+        std::vector<cxxConc>::iterator iter = sol.totals.begin();
+        for (; iter != sol.totals.end(); ++iter)
+        {
+                token = (*iter).get_description();
+                Utilities::str_tolower(token);
+                if ((*iter).get_units().empty()) {
+                        (*iter).set_units(sol.units);
+                } else {
+                        bool alk = false;
+                        if (token.find("alk") == 0) alk = true;
+                        token1 = (*iter).get_units();
+                        if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
+                                parser.incr_input_error();
+                        } else {
+                                (*iter).set_units(token1);
+                        }
+                }
+                if ((*iter).get_n_pe() < 0) {
+                        (*iter).set_n_pe(default_pe);
+                }
+        }
+        sol.default_pe = default_pe;
+        return sol;
+}
+#endif

KineticsCxx.h

@@ -0,0 +1,51 @@
+#if !defined(KINETICS_H_INCLUDED)
+#define KINETICS_H_INCLUDED
+
+#include "NumKeyword.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+#include "KineticsComp.h"
+
+class cxxKinetics : public cxxNumKeyword
+{
+
+public:
+        cxxKinetics();
+        cxxKinetics(struct kinetics *);
+        ~cxxKinetics();
+
+        struct kinetics *cxxKinetics2kinetics();
+
+        struct kinetics_comp *cxxKineticsComp2kinetics_comp();
+
+        //void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+        bool get_related_phases(void);
+
+        bool get_related_rate(void);
+
+protected:
+        std::list<cxxKineticsComp> kineticsComps;
+        std::vector<double> steps;
+        cxxNameDouble totals;
+        double step_divide;
+        int rk;
+        int bad_step_max;
+        bool use_cvode;
+public:
+        //static std::map<int, cxxKinetics>& map;
+
+};
+
+#endif // !defined(KINETICS_H_INCLUDED)

Makefile

@@ -0,0 +1,348 @@
+# 
+# Make file for PHREEQC
+#
+# $(CURDIR) is current directory
+TOPDIR:=$(CURDIR)/..
+PROGRAM=phreeqcsax
+EXE=$(TOPDIR)/bin/$(PROGRAM)
+EXE=$(PROGRAM)
+SRC:=$(CURDIR)
+
+# Do not print commands before executing
+#.SILENT:
+
+# Provides compatibility with GNU make
+#.SUFFIXES:
+
+# Change to pawd if using automounter
+PWD=pwd
+
+# Change to C compiler on your system
+CC=gcc
+
+USE_XML=TRUE
+XERCESCROOT=/z/parkplace/home/dlpark/packages/xerces-c-src_2_7_0
+
+# Change to C compiler options on your system
+ifdef OPTIMIZE
+  CCFLAGS=-O3 -Wall -ansi -pedantic -I${XERCESCROOT}/include # -frounding-math  # -pg
+  CCFLAGS_MODEL=-O2 -Wall -ansi -pedantic  # -pg
+else
+  CCFLAGS=-g -Wall -ansi -pedantic -I${XERCESCROOT}/include # -frounding-math  # -pg
+  CCFLAGS_MODEL=-g -Wall -ansi -pedantic  # -pg
+endif
+# Remove the following definition if you do not have 
+# gmp (Gnu Multiple Precision) package on your system
+INVERSE_CL1MP=TRUE
+
+LOADFLAGS= -lm -lxerces-c # -pg
+
+PLATFORM= LINUX
+CXX= g++ -c -D${PLATFORM} -D_REENTRANT -fpic 
+ifdef OPTIMIZE
+  CXXFLAGS= -O3
+else
+  CXXFLAGS= -Wall -g
+endif
+LINK= g++ -D${PLATFORM} -fpic
+PLATFORM_LIB_LINK_OPTIONS=-L/usr/lib -L/usr/local/lib
+EXTRA_LINK_OPTIONS=-lc 
+LIBRARY_NAMES= -lxerces-c
+LIBRARY_SEARCH_PATHS= -L${XERCESCROOT}/lib # -L/home/dlpark/lib #
+INCLUDES= -I${XERCESCROOT}/include 
+
+#.c.o : 
+#	${CC} ${CCFLAGS} -c -o $@ $<
+#%.o : $(SRC)/%.c
+#	${CC} ${CCFLAGS} -c -o $@ $<
+%.o : $(SRC)/%.cpp
+	${CXX} ${CXXFLAGS} $(INCLUDES) -c -o $@ $<
+%.o : $(SRC)/%.cxx
+	${CXX} ${CXXFLAGS} $(INCLUDES) -c -o $@ $<
+
+# Location to copy scripts on installation
+BINDIR=$(HOME)/bin
+
+OBJECTS=	main.o \
+		advection.o \
+		basic.o \
+		basicsubs.o \
+		cl1.o \
+		input.o \
+		integrate.o \
+		inverse.o \
+		isotopes.o \
+		kinetics.o \
+		mainsubs.o \
+		output.o \
+		model.o \
+		p2clib.o \
+		parse.o \
+		phreeqc_files.o \
+		phqalloc.o \
+		prep.o \
+		print.o \
+		read.o \
+		readtr.o \
+		spread.o \
+		step.o \
+		structures.o \
+		tally.o \
+		tidy.o \
+		transport.o \
+		utilities.o \
+		cvdense.o \
+		cvode.o \
+		dense.o \
+		nvector.o \
+		nvector_serial.o \
+		smalldense.o \
+		sundialsmath.o \
+		dw.o \
+		pitzer.o \
+		pitzer_structures.o \
+
+CLASS_OBJECTS=  Conc.o \
+		Exchange.o \
+		ExchComp.o \
+		GasPhase.o \
+		ISolution.o \
+		Isotope.o \
+		KineticsCxx.o \
+		KineticsComp.o \
+		Mix.o \
+		NameDouble.o \
+		NumKeyword.o \
+		Parser.o \
+		PPassemblage.o \
+		PPassemblageComp.o \
+		Reaction.o \
+		ReadClass.o \
+		Solution.o \
+		SSassemblage.o \
+		SSassemblageSS.o \
+		Surface.o \
+		SurfComp.o \
+		SurfCharge.o \
+		Temperature.o \
+		Utils.o
+
+OBJECTS += $(CLASS_OBJECTS)
+
+ifdef USE_XML
+	OBJECTS += SAXPhreeqc.o
+endif
+
+ifdef INVERSE_CL1MP
+	LOADFLAGS += /z/parkplace/usr/lib/libgmp.a 
+	CCFLAGS += -DINVERSE_CL1MP
+	CXXFLAGS += -DINVERSE_CL1MP
+	OBJECTS += cl1mp.o
+endif
+
+all: $(EXE)
+
+install: 
+#
+#    Create directory for binary and scripts if necessary
+#
+	if [ ! -d $(BINDIR) ]; \
+           then \
+              mkdir $(BINDIR); \
+              echo Created directory $(BINDIR); \
+        fi
+#
+#    Put path name of current directory into script for
+#    locating data files, put script in top directory,
+#    put symbolic link in BINDIR
+#
+	cd $(TOPDIR); dir1=`$(PWD)`/bin; cd $(BINDIR); if [ `$(PWD)` = $$dir1 ]; \
+			then \
+				echo "Can not install to $(BINDIR). Choose another directory."; \
+				exit 4 ; \
+			fi
+	cd $(TOPDIR); \
+		rm -f $(BINDIR)/$(PROGRAM); \
+		rm -f $(PROGRAM); \
+		sed "s?TOPDIR=.\{0,80\}?TOPDIR=`$(PWD)`?" bin/$(PROGRAM).orig > $(PROGRAM); \
+		chmod 755 $(PROGRAM)
+	cd $(TOPDIR); dir1=`$(PWD)`; cd $(BINDIR); if [ `$(PWD)` != $$dir1 ]; then \
+			ln -s $$dir1/$(PROGRAM) $(BINDIR); \
+			echo Symbolic link for $(PROGRAM) has been placed in $(BINDIR).	; \
+		fi
+#
+#     Check that all necessary files are in place.
+#
+	if [ -f $(BINDIR)/$(PROGRAM) -a \
+             -f $(TOPDIR)/bin/$(PROGRAM) -a \
+             -f $(TOPDIR)/$(PROGRAM) ]; \
+           then echo "Installation complete."; \
+           else echo "Installation incomplete."; \
+              for FILE in $(BINDIR)/$(PROGRAM) \
+                 $(TOPDIR)/bin/$(PROGRAM) $(TOPDIR)/$(PROGRAM) ; \
+              do \
+                 if [ ! -f $$FILE ]; then echo $$FILE is missing.; fi; \
+              done; \
+           fi
+	echo "Add directory $(BINDIR) to PATH."
+
+clean:
+	rm -f $(BINDIR)/$(PROGRAM)
+	rm -f $(TOPDIR)/bin/$(PROGRAM) 
+	rm -f $(TOPDIR)/src/*.o 
+	rm -f $(SUN_DIR)/bin/$(PROGRAM)
+	rm -f $(SUN_DIR)/src/*.o
+	rm -f $(TOPDIR)/src/$(PROGRAM) 
+	rm -f $(DEBUG_DIR)/src/*.o
+	echo Removed object and executable files generated by make.
+
+$(EXE): $(OBJECTS) 
+	echo $(TOPDIR)
+ifdef USE_XML
+	${LINK} ${PLATFORM_LIB_LINK_OPTIONS} ${OBJECTS} -o $(EXE) ${LIBRARY_SEARCH_PATHS} ${LIBRARY_NAMES} ${EXTRA_LINK_OPTIONS} ${LOADFLAGS}
+else	
+	$(CC) -o $(EXE) $(OBJECTS) $(LOADFLAGS) # -L/z/estespark/home/dlpark/packages/efence -lefence
+endif
+	echo Compilation complete, $(EXE).
+
+advection.o: $(SRC)/advection.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+basic.o: $(SRC)/basic.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/p2c.h
+
+basicsubs.o: $(SRC)/basicsubs.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+cl1.o: $(SRC)/cl1.cpp $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqtype.h
+
+cl1mp.o: $(SRC)/cl1mp.cpp $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqtype.h
+
+cvdense.o: $(SRC)/cvdense.cpp $(SRC)/cvdense.h $(SRC)/cvode.h $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/nvector.h $(SRC)/dense.h $(SRC)/smalldense.h $(SRC)/sundialsmath.h $(SRC)/output.h $(SRC)/phqalloc.h
+
+cvode.o: $(SRC)/cvode.cpp $(SRC)/cvode.h $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/nvector.h $(SRC)/sundialsmath.h $(SRC)/output.h $(SRC)/kinetics.h $(SRC)/phqalloc.h
+
+dense.o: $(SRC)/dense.cpp $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/sundialsmath.h $(SRC)/dense.h $(SRC)/smalldense.h $(SRC)/output.h $(SRC)/phqalloc.h
+
+input.o: $(SRC)/input.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/input.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/phqalloc.h
+
+integrate.o: $(SRC)/integrate.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+inverse.o: $(SRC)/inverse.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+isotopes.o: $(SRC)/isotopes.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+kinetics.o: $(SRC)/kinetics.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/sundialstypes.h $(SRC)/cvode.h $(SRC)/nvector.h $(SRC)/cvdense.h $(SRC)/dense.h $(SRC)/smalldense.h $(SRC)/nvector_serial.h $(SRC)/kinetics.h
+
+main.o: $(SRC)/main.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/input.h
+
+mainsubs.o: $(SRC)/mainsubs.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/input.h
+
+model.o: $(SRC)/model.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+	${CC} $(SRC)/model.cpp ${CCFLAGS_MODEL} -c -o model.o #-ffloat-store 
+
+nvector.o: $(SRC)/nvector.cpp $(SRC)/nvector.h $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/output.h
+
+nvector_serial.o: $(SRC)/nvector_serial.cpp $(SRC)/nvector_serial.h $(SRC)/nvector.h $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/sundialsmath.h $(SRC)/output.h $(SRC)/phqalloc.h
+
+output.o: $(SRC)/output.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/phqalloc.h
+
+p2clib.o: $(SRC)/p2clib.cpp $(SRC)/p2c.h $(SRC)/output.h
+
+parse.o: $(SRC)/parse.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+phqalloc.o: $(SRC)/phqalloc.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/output.h
+
+phreeqc_files.o: $(SRC)/phreeqc_files.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/input.h
+
+pitzer.o: $(SRC)/pitzer.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/pitzer.h
+
+dw.o: $(SRC)/dw.cpp $(SRC)/pitzer.h
+
+pitzer_structures.o: $(SRC)/pitzer_structures.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h $(SRC)/pitzer.h
+
+prep.o: $(SRC)/prep.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+prep.o: $(SRC)/prep.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+print.o: $(SRC)/print.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+read.o: $(SRC)/read.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+readtr.o: $(SRC)/readtr.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+SAXPhreeqc.o: $(SRC)/SAXPhreeqc.cpp $(SRC)/SAXPhreeqc.h $(SRC)/SaxPhreeqcHandlers.h
+	${CXX} ${CXXFLAGS} $(INCLUDES) -o SAXPhreeqc.o $(SRC)/SAXPhreeqc.cpp
+
+smalldense.o: $(SRC)/smalldense.cpp $(SRC)/smalldense.h $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/sundialsmath.h $(SRC)/output.h $(SRC)/phqalloc.h
+
+spread.o: $(SRC)/spread.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+step.o: $(SRC)/step.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+structures.o: $(SRC)/structures.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+sundialsmath.o: $(SRC)/sundialsmath.cpp $(SRC)/sundialsmath.h $(SRC)/sundialstypes.h $(SRC)/phrqtype.h $(SRC)/output.h
+
+tally.o: $(SRC)/tally.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+tidy.o: $(SRC)/tidy.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+transport.o: $(SRC)/transport.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+utilities.o: $(SRC)/utilities.cpp $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/output.h $(SRC)/phrqproto.h
+
+Conc.o: $(SRC)/Conc.cxx $(SRC)/Conc.h $(SRC)/Utils.h $(SRC)/char_star.h $(SRC)/ISolution.h $(SRC)/NumKeyword.h \
+  $(SRC)/Parser.h $(SRC)/Solution.h $(SRC)/Isotope.h $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h \
+  $(SRC)/phrqproto.h $(SRC)/phqalloc.h
+Exchange.o: $(SRC)/Exchange.cxx $(SRC)/Utils.h $(SRC)/Exchange.h $(SRC)/NumKeyword.h Parser.h \
+  $(SRC)/char_star.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/ExchComp.h $(SRC)/NameDouble.h $(SRC)/phqalloc.h \
+  $(SRC)/phrqproto.h
+ExchComp.o: $(SRC)/ExchComp.cxx $(SRC)/Utils.h $(SRC)/ExchComp.h $(SRC)/NameDouble.h $(SRC)/global.h \
+  $(SRC)/phrqtype.h $(SRC)/char_star.h $(SRC)/Parser.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+GasPhase.o: $(SRC)/GasPhase.cxx $(SRC)/Utils.h $(SRC)/GasPhase.h $(SRC)/NumKeyword.h $(SRC)/Parser.h \
+  $(SRC)/char_star.h $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+ISolution.o: $(SRC)/ISolution.cxx $(SRC)/ISolution.h $(SRC)/NumKeyword.h $(SRC)/Parser.h $(SRC)/char_star.h \
+  $(SRC)/Solution.h $(SRC)/Isotope.h $(SRC)/Conc.h $(SRC)/Utils.h $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h \
+  $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+Isotope.o: $(SRC)/Isotope.cxx $(SRC)/Isotope.h $(SRC)/Parser.h $(SRC)/char_star.h $(SRC)/Utils.h $(SRC)/global.h \
+  $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+KineticsComp.o: $(SRC)/KineticsComp.cxx $(SRC)/Utils.h $(SRC)/KineticsComp.h $(SRC)/NameDouble.h \
+  $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/char_star.h $(SRC)/Parser.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+KineticsCxx.o: $(SRC)/KineticsCxx.cxx $(SRC)/Utils.h $(SRC)/KineticsCxx.h $(SRC)/NumKeyword.h $(SRC)/Parser.h \
+  $(SRC)/char_star.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/KineticsComp.h $(SRC)/NameDouble.h $(SRC)/phqalloc.h \
+  $(SRC)/phrqproto.h
+Mix.o: $(SRC)/Mix.cxx $(SRC)/Utils.h $(SRC)/Mix.h $(SRC)/NumKeyword.h $(SRC)/Parser.h $(SRC)/char_star.h $(SRC)/global.h \
+  $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h 
+NameDouble.o: $(SRC)/NameDouble.cxx $(SRC)/Utils.h $(SRC)/Conc.h $(SRC)/char_star.h $(SRC)/NameDouble.h \
+  $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/Parser.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+NumKeyword.o: $(SRC)/NumKeyword.cxx $(SRC)/NumKeyword.h $(SRC)/Parser.h $(SRC)/char_star.h
+Reaction.o: $(SRC)/Reaction.cxx $(SRC)/Utils.h $(SRC)/Reaction.h $(SRC)/NumKeyword.h $(SRC)/Parser.h \
+  $(SRC)/char_star.h $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+ReadClass.o: $(SRC)/ReadClass.cpp
+Parser.o: $(SRC)/Parser.cxx $(SRC)/Parser.h $(SRC)/char_star.h $(SRC)/Utils.h
+PPassemblageComp.o: $(SRC)/PPassemblageComp.cxx $(SRC)/Utils.h $(SRC)/NameDouble.h \
+  $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/char_star.h $(SRC)/Parser.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+PPassemblage.o: $(SRC)/PPassemblage.cxx $(SRC)/Utils.h $(SRC)/PPassemblage.h $(SRC)/NumKeyword.h \
+  $(SRC)/Parser.h $(SRC)/char_star.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/PPassemblageComp.h \
+  $(SRC)/NameDouble.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+Solution.o: $(SRC)/Solution.cxx $(SRC)/Utils.h $(SRC)/Solution.h $(SRC)/NumKeyword.h $(SRC)/Parser.h \
+  $(SRC)/char_star.h $(SRC)/Isotope.h $(SRC)/Conc.h $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h \
+  $(SRC)/phqalloc.h $(SRC)/phrqproto.h $(SRC)/ISolution.h
+SSassemblage.o: $(SRC)/SSassemblage.cxx $(SRC)/Utils.h $(SRC)/SSassemblage.h $(SRC)/NumKeyword.h \
+  $(SRC)/Parser.h $(SRC)/char_star.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/SSassemblageSS.h \
+  $(SRC)/NameDouble.h $(SRC)/SSassemblageSS.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+SSassemblageSS.o: $(SRC)/SSassemblageSS.cxx $(SRC)/Utils.h $(SRC)/SSassemblageSS.h \
+  $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/char_star.h $(SRC)/Parser.h $(SRC)/phqalloc.h \
+  $(SRC)/phrqproto.h
+Surface.o: $(SRC)/Surface.cxx $(SRC)/Utils.h $(SRC)/Surface.h $(SRC)/NumKeyword.h $(SRC)/Parser.h \
+  $(SRC)/char_star.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/SurfComp.h $(SRC)/NameDouble.h $(SRC)/phqalloc.h \
+  $(SRC)/phrqproto.h
+SurfComp.o: $(SRC)/SurfComp.cxx $(SRC)/Utils.h $(SRC)/SurfComp.h $(SRC)/NameDouble.h $(SRC)/global.h \
+  $(SRC)/phrqtype.h $(SRC)/char_star.h $(SRC)/Parser.h $(SRC)/phqalloc.h $(SRC)/phrqproto.h
+
+Temperature.o: $(SRC)/Temperature.cxx $(SRC)/Utils.h $(SRC)/Temperature.h $(SRC)/NumKeyword.h \
+  $(SRC)/Parser.h $(SRC)/char_star.h $(SRC)/NameDouble.h $(SRC)/global.h $(SRC)/phrqtype.h $(SRC)/phqalloc.h \
+  $(SRC)/phrqproto.h
+Utils.o: $(SRC)/Utils.cxx $(SRC)/Utils.h $(SRC)/Parser.h $(SRC)/char_star.h
+
+-include $(SRC)/distribution.mk
+
+

Mix.cxx

@@ -0,0 +1,200 @@
+// Mix.cxx: implementation of the cxxMix class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "Mix.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxMix::cxxMix()
+        //
+        // default constructor for cxxMix 
+        //
+: cxxNumKeyword()
+{
+}
+
+cxxMix::cxxMix(struct mix *mix_ptr)
+        //
+        // constructor for cxxMix from struct mix
+        //
+: 
+cxxNumKeyword()
+{
+        int i;
+
+        this->set_description(mix_ptr->description);
+        this->n_user                       = mix_ptr->n_user;     
+        this->n_user_end                   = mix_ptr->n_user_end;  
+	// comps
+	if (mix_ptr->count_comps > 0) {
+		for (i = 0; i < mix_ptr->count_comps; i++) {
+			this->mixComps[mix_ptr->comps[i].n_solution] = mix_ptr->comps[i].fraction;
+		}
+	} 
+}
+
+cxxMix::~cxxMix()
+{
+}
+
+
+struct mix *cxxMix::cxxMix2mix()
+        //
+        // Builds a mix structure from instance of cxxMix 
+        //
+{
+        struct mix *mix_ptr;
+	mix_ptr = (struct mix *) PHRQ_malloc(sizeof (struct mix));
+        if (mix_ptr == NULL) malloc_error();
+
+        mix_ptr->description                 = this->get_description();  
+        mix_ptr->n_user                      = this->n_user;            
+        mix_ptr->n_user_end                  = this->n_user_end;        
+
+	// comps
+	mix_ptr->comps = NULL;
+        if (this->mixComps.size() > 0) {
+		int i = 0;
+                mix_ptr->comps = (struct mix_comp *) PHRQ_malloc((size_t) (this->mixComps.size() * sizeof(struct mix_comp)));
+                if (mix_ptr->comps == NULL) malloc_error();
+		for (std::map<int, double>::iterator it = mixComps.begin(); it != mixComps.end(); it++) {
+			mix_ptr->comps[i].n_solution = it->first;
+			mix_ptr->comps[i].fraction = it->second;
+			i++;
+		}
+	}
+	mix_ptr->count_comps = this->mixComps.size();
+        return(mix_ptr);
+}
+
+#ifdef SKIP
+void cxxMix::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing mix message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Mix element and attributes
+        s_oss << indent0;
+        s_oss << "<mix " << std::endl;
+
+        s_oss << indent1;
+        s_oss << "pitzer_mix_gammas=\"" << this->pitzer_mix_gammas << "\"" << std::endl;
+
+        // components
+        s_oss << indent1;
+        s_oss << "<component " << std::endl;
+        for (std::list<cxxMixComp>::const_iterator it = mixComps.begin(); it != mixComps.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+
+        return;
+}
+#endif
+
+void cxxMix::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing mix message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Mix element and attributes
+        s_oss << indent0;
+        s_oss << "MIX        " << this->n_user  << " " << this->description << std::endl;
+
+	for (std::map<int, double>::const_iterator it = this->mixComps.begin(); it != this->mixComps.end(); it++) {
+		s_oss << indent1 << it->first << "     " << it->second << std::endl;
+	}
+}
+
+void cxxMix::read_raw(CParser& parser)
+{
+
+	int i;
+        double d;
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(15);
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read mix number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_DEFAULT;
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in MIX_COMP_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case CParser::OPT_DEFAULT:  // solution number, mix fraction
+                        if (parser.copy_token(token, next_char) != CParser::TT_EMPTY) {
+				std::istringstream iss(token);
+				if (!(iss >> i))
+					{
+						parser.incr_input_error();
+						parser.error_msg("Expected integer value for solution number.", CParser::OT_CONTINUE);
+						break;
+					}
+				if (!(parser.get_iss() >> d))
+					{
+						parser.incr_input_error();
+						parser.error_msg("Expected numeric value for solution fraction.", CParser::OT_CONTINUE);
+						break;
+					}
+				this->mixComps[i] = d;
+			}
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+}

Mix.h

@@ -0,0 +1,39 @@
+#if !defined(MIX_H_INCLUDED)
+#define MIX_H_INCLUDED
+
+#include "NumKeyword.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxMix : public cxxNumKeyword
+{
+
+public:
+        cxxMix();
+        cxxMix(struct mix *);
+        ~cxxMix();
+
+        struct mix *cxxMix2mix();
+
+        //void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+	std::map<int, double> mixComps;
+
+public:
+        //static std::map<int, cxxMix>& map;
+
+};
+
+#endif // !defined(MIX_H_INCLUDED)

NameDouble.cxx

@@ -0,0 +1,259 @@
+// NameDouble.cxx: implementation of the cxxNameDouble class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "Conc.h"
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+#include <map>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxNameDouble::cxxNameDouble() 
+        //
+        // default constructor for cxxNameDouble 
+        //
+{
+}
+
+cxxNameDouble::cxxNameDouble(struct elt_list *elt_list_ptr)
+        //
+        // constructor for cxxNameDouble from list of elt_list
+        //
+{
+        int i;
+        if (elt_list_ptr != NULL) {
+                for (i = 0; elt_list_ptr[i].elt != NULL; i++) {
+                        (*this)[elt_list_ptr[i].elt->name] = elt_list_ptr[i].coef;
+                }
+        }
+        this->type = ND_ELT_MOLES;
+}
+cxxNameDouble::cxxNameDouble(struct conc *tots)
+        //
+        // constructor for cxxNameDouble from list of elt_list
+        //
+{
+        int i;
+        for (i = 0; tots[i].description != NULL; i++) {
+                (*this)[tots[i].description] = tots[i].moles;
+        }
+        this->type = ND_ELT_MOLES;
+}
+cxxNameDouble::cxxNameDouble(struct master_activity *ma, int count, cxxNameDouble::ND_TYPE)
+        //
+        // constructor for cxxNameDouble from list of elt_list
+        //
+{
+        int i;
+        for (i = 0; i < count; i++) {
+                if (ma[i].description == NULL) continue;
+                (*this)[ma[i].description] = ma[i].la;
+        }
+        this->type = ND_SPECIES_LA;
+}
+cxxNameDouble::cxxNameDouble(struct name_coef *nc, int count, cxxNameDouble::ND_TYPE)
+        //
+        // constructor for cxxNameDouble from list of elt_list
+        //
+{
+        int i;
+        for (i = 0; i < count; i++) {
+                if (nc[i].name == NULL) continue;
+                (*this)[nc[i].name] = nc[i].coef;
+        }
+        this->type = ND_NAME_COEF;
+}
+cxxNameDouble::~cxxNameDouble()
+{
+}
+
+struct elt_list *cxxNameDouble::elt_list()
+        //
+        // Builds a exch_comp structure from instance of cxxNameDouble 
+        //
+{
+        assert (this->type == cxxNameDouble::ND_ELT_MOLES);
+        struct elt_list *elt_list_ptr = (struct elt_list *) PHRQ_malloc((size_t)((this->size() + 1) *sizeof(struct elt_list)));
+        if (elt_list_ptr == NULL) malloc_error();
+        int i = 0;
+        for (iterator it = this->begin(); it != this->end(); ++it) {
+                elt_list_ptr[i].elt = element_store(it->first);
+                elt_list_ptr[i].coef = it->second;
+                i++;
+        }
+        elt_list_ptr[i].elt = NULL;
+        elt_list_ptr[i].coef = 0;
+        return(elt_list_ptr);
+}
+
+struct master_activity *cxxNameDouble::master_activity()const
+        //
+        // Builds a list of master_activity structures from instance of cxxNameDouble 
+        //
+{
+        int i = 0;
+        assert (this->type == cxxNameDouble::ND_SPECIES_LA || this->type == cxxNameDouble::ND_SPECIES_GAMMA);
+        struct master_activity *master_activity_ptr = NULL;
+        switch ((*this).type) {
+        case cxxNameDouble::ND_SPECIES_LA:
+                {
+                master_activity_ptr= (struct master_activity *) PHRQ_malloc((size_t) (((*this).size() + 1) * sizeof(struct master_activity)));
+                if (master_activity_ptr == NULL) malloc_error();
+                for (const_iterator it = (*this).begin(); it != (*this).end(); it++) {
+                        master_activity_ptr[i].description = (char *)it->first;
+                        master_activity_ptr[i].la = it->second;
+                        i++;
+                }
+                }
+                master_activity_ptr[i].description = NULL;
+                break;
+        case cxxNameDouble::ND_SPECIES_GAMMA:
+                {
+                if ((*this).size() > 0) {
+                        master_activity_ptr = (struct master_activity *) PHRQ_malloc((size_t) (((*this).size()) * sizeof(struct master_activity)));
+                        if (master_activity_ptr == NULL) malloc_error();
+                        for (const_iterator it = (*this).begin(); it != (*this).end(); it++) {
+                                master_activity_ptr[i].description = (char *)it->first;
+                                master_activity_ptr[i].la = it->second;
+                                i++;
+                        }
+                }
+                }
+                break;
+        case cxxNameDouble::ND_ELT_MOLES:
+        case cxxNameDouble::ND_NAME_COEF:
+                break;
+        }
+        return(master_activity_ptr);
+}
+
+struct conc *cxxNameDouble::conc()const
+        // for Solutions, not ISolutions
+        // takes a map of (elt name, moles)
+        // returns list of conc structures
+{
+        struct conc *c;
+        assert (this->type == cxxNameDouble::ND_ELT_MOLES);
+        c = (struct conc *) PHRQ_malloc((size_t) (((*this).size() + 1) * sizeof(struct conc)));
+        if (c == NULL) malloc_error();
+        int i = 0;
+        for (const_iterator it = (*this).begin(); it != (*this).end(); ++it) {
+                c[i].description         = (char *)it->first;
+                c[i].moles               = it->second;
+                c[i].input_conc          = it->second;
+                c[i].units               = NULL;
+                c[i].equation_name       = NULL;
+                c[i].phase_si            = 0.0;
+                c[i].n_pe                = 0;
+                c[i].as                  = NULL;
+                c[i].gfw                 = 0.0;
+                //c[i].skip                = 0;
+                c[i].phase               = NULL;
+                i++;
+        }                       
+        c[i].description = NULL;
+        return(c);
+}
+
+struct name_coef *cxxNameDouble::name_coef()const
+        //
+        // Builds a name_coef structure from instance of cxxNameDouble 
+        //
+{
+        assert (this->type == cxxNameDouble::ND_NAME_COEF);
+        struct name_coef *name_coef_ptr = (struct name_coef *) PHRQ_malloc((size_t)((this->size()) *sizeof(struct name_coef)));
+        if (name_coef_ptr == NULL) malloc_error();
+        int i = 0;
+        for (const_iterator it = (*this).begin(); it != (*this).end(); ++it) {
+                name_coef_ptr[i].name = it->first;
+                name_coef_ptr[i].coef = it->second;
+                i++;
+        }
+        return(name_coef_ptr);
+}
+
+void cxxNameDouble::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing exch_comp message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        std::string xmlElement, xmlAtt1, xmlAtt2;
+
+        switch ((*this).type) {
+        case cxxNameDouble::ND_SPECIES_LA:
+                xmlElement = "<soln_m_a ";
+                xmlAtt1 = " m_a_desc=\"";
+                xmlAtt1 = " m_a_la=\"";
+                break;
+        case cxxNameDouble::ND_SPECIES_GAMMA:
+                xmlElement = "<soln_s_g ";
+                xmlAtt1 = " m_a_desc=\"";
+                xmlAtt1 = " m_a_la=\"";
+                break;
+        case cxxNameDouble::ND_ELT_MOLES:
+                xmlElement = "<soln_total ";
+                xmlAtt1 = " conc_desc=\"";
+                xmlAtt1 = " conc_moles=\"";
+                break;
+        case cxxNameDouble::ND_NAME_COEF:
+                xmlElement = "<NameCoef ";
+                xmlAtt1 = " name=\"";
+                xmlAtt1 = " coef=\"";
+		break;
+        }
+        
+        for (const_iterator it = (*this).begin(); it != (*this).end(); it++) {
+                s_oss << indent0;
+                s_oss << xmlElement << xmlAtt1 << it->first << xmlAtt2 << it->second << "/>" << std::endl;
+        }
+}
+
+void cxxNameDouble::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing exch_comp message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        
+        for (const_iterator it = (*this).begin(); it != (*this).end(); it++) {
+                s_oss << indent0;
+                s_oss << it->first << "   " << it->second << std::endl;
+        }
+}
+CParser::STATUS_TYPE cxxNameDouble::read_raw(CParser& parser, std::istream::pos_type& pos)
+{
+        std::string token;
+        char * ctoken;
+        double d;
+
+        CParser::TOKEN_TYPE j;
+
+        //m_line_iss.seekg(pos);        
+
+        j = parser.copy_token(token, pos);
+
+        if (j == CParser::TT_EMPTY) return CParser::PARSER_OK;
+
+        if( !(parser.get_iss() >> d)) {
+                return CParser::PARSER_ERROR;
+        }
+        ctoken = string_hsave(token.c_str());
+        (*this)[ctoken] = d;
+        return CParser::PARSER_OK;
+}

NameDouble.h

@@ -0,0 +1,57 @@
+#if !defined(NAMEDOUBLE_H_INCLUDED)
+#define NAMEDOUBLE_H_INCLUDED
+
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+#include "Parser.h"
+class cxxNameDouble : public std::map <char *, double, CHARSTAR_LESS> 
+{
+
+public:
+        enum ND_TYPE {
+                ND_ELT_MOLES     = 1,
+                ND_SPECIES_LA    = 2,
+                ND_SPECIES_GAMMA = 3,
+                ND_NAME_COEF     = 4
+        };
+
+        cxxNameDouble();
+        cxxNameDouble(struct elt_list *);
+        cxxNameDouble(struct conc *);
+        cxxNameDouble(struct master_activity *ma, int count, ND_TYPE);
+        cxxNameDouble(struct name_coef *nc, int count, ND_TYPE);
+        ~cxxNameDouble();
+
+        struct elt_list *elt_list();
+
+        struct master_activity *master_activity()const;
+
+        struct conc *conc()const;
+
+        struct name_coef *name_coef()const;
+
+        void cxxNameDouble::dump_xml(std::ostream& s_oss, unsigned int indent)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        CParser::STATUS_TYPE read_raw(CParser& parser, std::istream::pos_type& pos);
+
+        enum ND_TYPE type;
+
+protected:
+        //std::map <char *, double, CHARSTAR_LESS> totals; 
+
+
+public:
+        //static std::map<int, cxxNameDouble>& map;
+
+};
+
+#endif // !defined(NAMEDOUBLE_H_INCLUDED)

NumKeyword.cxx

@@ -0,0 +1,138 @@
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+// NumKeyword.cxx: implementation of the cxxNumKeyword class.
+//
+//////////////////////////////////////////////////////////////////////
+
+#include "NumKeyword.h"
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxNumKeyword::cxxNumKeyword()
+{
+}
+
+cxxNumKeyword::~cxxNumKeyword()
+{
+}
+
+void cxxNumKeyword::dump_xml(std::ostream& os, unsigned int indent)const
+{
+        unsigned int i;
+
+        for(i = 0; i < indent + 1; ++i) os << "  ";             
+        os << "<n_user>" << this->n_user << "</n_user>" << "\n";
+
+        for(i = 0; i < indent + 1; ++i) os << "  ";             
+        os << "<n_user_end>" << this->n_user_end << "</n_user_end>" << "\n";
+
+        for(i = 0; i < indent + 1; ++i) os << "  ";             
+        os << "<Description>" << this->description << "</Description>" << "\n";
+}
+
+void cxxNumKeyword::read_number_description(CParser& parser)
+{
+        std::string keyword;
+        std::istream::pos_type ptr;
+
+        // skip keyword
+        parser.copy_token(keyword, ptr);
+
+        std::istream::pos_type ptr1 = ptr;
+        std::string::size_type pos;
+        std::string token;
+        if (parser.copy_token(token, ptr) != CParser::TT_DIGIT)
+        {
+                this->n_user = 1;
+                this->n_user_end = 1;
+        } else {
+                std::istringstream iss(token);
+                iss >> this->n_user;
+                this->n_user_end = this->n_user;
+                std::string token1;
+                iss >> token1;
+                if ( (pos = token1.find_first_of("-")) != std::string::npos ) {
+                        token1.replace(pos, 1, " ");
+                        std::istringstream iss1(token1);
+                        iss1 >> this->n_user_end;
+                        //      ptr1 = ptr;
+                }
+        }
+        /*
+        else if ( (pos = token.find_first_of("-")) != std::string::npos )
+        {
+                token.replace(pos, 1, " ");
+                std::istringstream iss(token);
+                if (!(iss >> this->n_user >> this->n_user_end))
+                {
+                        std::ostringstream err_oss;
+                        if (parser.next_keyword() >= 0)
+                        {
+                                err_oss << "Reading number range for " << keyword << ".";
+                        }
+                        else
+                        {
+                                err_oss << "Reading number range for keyword.";
+                        }
+                        parser.error_msg(err_oss, CParser::OT_CONTINUE);
+                        parser.incr_input_error();
+                }
+                ptr1 = ptr;
+        }
+        else
+        {
+                std::istringstream iss(token);
+                iss >> this->n_user;
+                this->n_user_end = this->n_user;
+                ptr1 = ptr;
+        }
+        */
+        // reset get position
+        //parser.get_iss().seekg(ptr1);
+
+        // skip whitespace
+        while (::isspace(parser.get_iss().peek())) parser.get_iss().ignore();
+
+        // copy description
+        std::getline(parser.get_iss(), this->description);
+}
+
+
+void cxxNumKeyword::read_number_description(std::istream& is)
+{
+        // KEYWORD [[1[-20]] [This is the description]]
+
+        // eat keyword
+        std::string token;
+        is >> token;
+
+        // skip whitespace
+        while (::isspace(is.peek())) is.ignore();
+
+        if (::isdigit(is.peek()))
+        {
+                is >> this->n_user;
+                char ch = is.peek();
+                if (ch == '-')
+                {
+                        is >> ch;  // eat '-'
+                        is >> this->n_user_end;
+                }
+                else
+                {
+                        this->n_user_end = this->n_user;
+                }
+        }
+        else
+        {
+                this->n_user = this->n_user_end = 1;
+        }
+
+        while (::isspace(is.peek())) is.ignore();
+
+        std::getline(is, this->description);
+}
+

NumKeyword.h

@@ -0,0 +1,43 @@
+#if !defined(NUMKEYWORD_H_INCLUDED)
+#define NUMKEYWORD_H_INCLUDED
+
+#include "Parser.h"
+#include <ostream>  // std::ostream
+#include <string>   // std::string
+//#define EXTERNAL extern
+//#include "global.h"
+//#include "phrqproto.h"
+extern char *string_duplicate(const char *);
+
+class cxxNumKeyword
+{
+public:
+        cxxNumKeyword();
+        virtual ~cxxNumKeyword();
+
+
+        char * get_description()const { return string_duplicate(this->description.c_str()); }
+        void set_description(std::string str) { this->description = str; }
+        void set_description(char * str) { if (str != NULL) this->description = str; }
+
+        int get_n_user()const         { return this->n_user; }
+        void set_n_user(int user) { this->n_user = user; }
+
+        int get_n_user_end()const                { return this->n_user_end; }
+        void set_n_user_end(int user_end)    { this->n_user_end = user_end; }
+
+        bool operator<(const cxxNumKeyword& key)const    { return (this->n_user < key.n_user); }
+
+        virtual void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void read_number_description(CParser& parser);
+
+protected:
+        int n_user;
+        int n_user_end;
+        std::string description;
+
+private:
+        void read_number_description(std::istream& is);
+};
+#endif // !defined(NUMKEYWORD_H_INCLUDED)

PPassemblage.cxx

@@ -0,0 +1,191 @@
+// PPassemblage.cxx: implementation of the cxxPPassemblage class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "PPassemblage.h"
+#include "PPassemblageComp.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxPPassemblage::cxxPPassemblage()
+        //
+        // default constructor for cxxPPassemblage 
+        //
+: cxxNumKeyword()
+{
+        eltList.type                    = cxxNameDouble::ND_ELT_MOLES;
+}
+
+cxxPPassemblage::cxxPPassemblage(struct pp_assemblage *pp_assemblage_ptr)
+        //
+        // constructor for cxxPPassemblage from struct PPassemblage
+        //
+: 
+cxxNumKeyword(),
+eltList(pp_assemblage_ptr->next_elt)
+{
+        int i;
+
+        this->set_description(pp_assemblage_ptr->description);
+        n_user                       = pp_assemblage_ptr->n_user;        
+        n_user_end                   = pp_assemblage_ptr->n_user_end;  
+        for (i = 0; i < pp_assemblage_ptr->count_comps; i++) {
+                cxxPPassemblageComp ppComp(&(pp_assemblage_ptr->pure_phases[i]));
+                ppAssemblageComps.push_back(ppComp);
+        }
+}
+
+cxxPPassemblage::~cxxPPassemblage()
+{
+}
+
+struct pp_assemblage *cxxPPassemblage::cxxPPassemblage2pp_assemblage()
+        //
+        // Builds a pp_assemblage structure from instance of cxxPPassemblage 
+        //
+{
+        struct pp_assemblage *pp_assemblage_ptr = pp_assemblage_alloc();
+        
+        pp_assemblage_ptr->description                 = this->get_description();  
+        pp_assemblage_ptr->n_user                      = this->n_user;               
+        pp_assemblage_ptr->n_user_end                  = this->n_user_end;           
+        pp_assemblage_ptr->new_def                     = FALSE;                    
+        pp_assemblage_ptr->count_comps                 = this->ppAssemblageComps.size();
+        pp_assemblage_ptr->pure_phases                 = (struct pure_phase *) free_check_null(pp_assemblage_ptr->pure_phases);
+        pp_assemblage_ptr->pure_phases                 = cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(this->ppAssemblageComps);
+        pp_assemblage_ptr->next_elt                    = this->eltList.elt_list();
+        return(pp_assemblage_ptr);
+}
+
+void cxxPPassemblage::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing PPassemblage message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // PPassemblage element and attributes
+        s_oss << indent0;
+        s_oss << "<EQUILIBRIUM_PHASES " << std::endl;
+
+        // eltList
+        this->eltList.dump_xml(s_oss, indent + 1);
+
+        // ppAssemblageComps
+        s_oss << indent1;
+        s_oss << "<pure_phases " << std::endl;
+        for (std::list<cxxPPassemblageComp>::const_iterator it = ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+}
+
+void cxxPPassemblage::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing PPassemblage message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // PPassemblage element and attributes
+        s_oss << indent0;
+        s_oss << "EQUILIBRIUM_PHASES_RAW       " << this->n_user  << " " << this->description << std::endl;
+
+        // eltList
+        
+        s_oss << indent1;
+        s_oss << "-eltList       " << std::endl;
+        this->eltList.dump_raw(s_oss, indent + 2);
+
+        // ppAssemblagComps
+        for (std::list<cxxPPassemblageComp>::const_iterator it = ppAssemblageComps.begin(); it != ppAssemblageComps.end(); ++it) {
+                s_oss << indent1;
+                s_oss << "-component" << std::endl;
+                it->dump_raw(s_oss, indent + 2);
+        }
+}
+
+void cxxPPassemblage::read_raw(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(15);
+                vopts.push_back("eltlist");                    // 0
+                vopts.push_back("component");                  // 1
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read PPassemblage number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_ERROR;
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in EQUILIBRIUM_PHASES_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case 0: // eltList
+                        if ( this->eltList.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected element name and moles for totals.", CParser::OT_CONTINUE);
+                        }                       
+                        opt_save = 0;
+                        break;
+
+                case 1: // component
+                        {
+                                cxxPPassemblageComp ppComp;
+                                ppComp.read_raw(parser);
+                                this->ppAssemblageComps.push_back(ppComp);
+                        }
+                        useLastLine = true;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+}

PPassemblage.h

@@ -0,0 +1,43 @@
+#if !defined(PPASSEMBLAGE_H_INCLUDED)
+#define PPASSEMBLAGE_H_INCLUDED
+
+#include "NumKeyword.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+#include "PPassemblageComp.h"
+
+class cxxPPassemblage : public cxxNumKeyword
+{
+
+public:
+        cxxPPassemblage();
+        cxxPPassemblage(struct pp_assemblage *);
+        ~cxxPPassemblage();
+
+        struct pp_assemblage *cxxPPassemblage2pp_assemblage();
+
+        struct pure_phase *cxxPPassemblageComp2pure_phase();
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+        std::list<cxxPPassemblageComp> ppAssemblageComps;
+        cxxNameDouble eltList;
+
+public:
+        //static std::map<int, cxxPPassemblage>& map;
+
+};
+
+#endif // !defined(PPASSEMBLAGE_H_INCLUDED)

PPassemblageComp.cxx

@@ -0,0 +1,278 @@
+// PPassemblageComp.cxx: implementation of the cxxPPassemblageComp class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "PPassemblageComp.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxPPassemblageComp::cxxPPassemblageComp()
+        //
+        // default constructor for cxxPPassemblageComp 
+        //
+{
+        name                             = NULL;
+        add_formula                      = NULL;
+        si                               = 0;
+        moles                            = 0;
+        delta                            = 0;
+        initial_moles                    = 0;
+        dissolve_only                    = false;
+}
+
+cxxPPassemblageComp::cxxPPassemblageComp(struct pure_phase *pure_phase_ptr)
+        //
+        // constructor for cxxPPassemblageComp from struct pure_phase
+        //
+
+{
+        name                      = pure_phase_ptr->name;
+        add_formula               = pure_phase_ptr->add_formula;
+        si                        = pure_phase_ptr->si;
+        moles                     = pure_phase_ptr->moles;
+        delta                     = pure_phase_ptr->delta;
+        initial_moles             = pure_phase_ptr->initial_moles;
+        dissolve_only             = ( pure_phase_ptr->dissolve_only == TRUE);
+}
+
+cxxPPassemblageComp::~cxxPPassemblageComp()
+{
+}
+
+struct phase *cxxPPassemblageComp::get_phase() {
+        int i;
+        return phase_bsearch(this->name, &i, FALSE);
+}
+
+struct pure_phase *cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(std::list<cxxPPassemblageComp>& el)
+        //
+        // Builds pure_phase structure from of cxxPPassemblageComp 
+        //
+{
+        struct pure_phase *pure_phase_ptr = (struct pure_phase *) PHRQ_malloc((size_t) (el.size() * sizeof(struct pure_phase)));
+        if (pure_phase_ptr == NULL) malloc_error();
+
+        int i = 0;
+        for (std::list<cxxPPassemblageComp>::iterator it = el.begin(); it != el.end(); ++it) {
+                pure_phase_ptr[i].phase                 =  it->get_phase();
+                pure_phase_ptr[i].name                  =  it->name;
+                pure_phase_ptr[i].add_formula           =  it->add_formula;
+                pure_phase_ptr[i].si                    =  it->si;
+                pure_phase_ptr[i].moles                 =  it->moles;
+                pure_phase_ptr[i].delta                 =  it->delta;
+                pure_phase_ptr[i].initial_moles         =  it->initial_moles;
+                pure_phase_ptr[i].dissolve_only         =  (int) it->dissolve_only;
+                i++;
+        }
+        return(pure_phase_ptr);
+}
+
+void cxxPPassemblageComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing pure_phase message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Pure_Phase element and attributes
+
+        s_oss << indent0 << "name=\"" << this->name << "\"" << std::endl;
+        s_oss << indent0 << "add_formula=\"" << this->add_formula  << "\"" << std::endl;
+        s_oss << indent0 << "si=\"" << this->si     << "\"" << std::endl;
+        s_oss << indent0 << "moles=\"" << this->moles << "\"" << std::endl;
+        s_oss << indent0 << "delta=\"" << this->delta << "\"" << std::endl;
+        s_oss << indent0 << "initial_moles=\"" << this->initial_moles << "\"" << std::endl;
+        s_oss << indent0 << "dissolve_only=\"" << this->dissolve_only  << "\"" << std::endl;
+
+}
+
+void cxxPPassemblageComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing pure_phase message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Pure_Phase element and attributes
+
+        if (this->name != NULL) s_oss << indent0 << "-name                  " << this->name << std::endl;
+        if (this->add_formula != NULL) s_oss << indent0 << "-add_formula           " << this->add_formula  << std::endl;
+        s_oss << indent0 << "-si                    " << this->si     << std::endl;
+        s_oss << indent0 << "-moles                 " << this->moles << std::endl;
+        s_oss << indent0 << "-delta                 " << this->delta << std::endl;
+        s_oss << indent0 << "-initial_moles         " << this->initial_moles << std::endl;
+        s_oss << indent0 << "-dissolve_only         " << this->dissolve_only  << std::endl;
+}
+
+void cxxPPassemblageComp::read_raw(CParser& parser)
+{
+        std::string str;
+        
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(10);
+                vopts.push_back("name");                     // 0                 
+                vopts.push_back("add_formula");              // 1
+                vopts.push_back("si");                       // 2
+                vopts.push_back("moles");                    // 3
+                vopts.push_back("delta");                    // 4
+                vopts.push_back("initial_moles");            // 5     
+                vopts.push_back("dissolve_only");            // 6
+        }
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        int opt_save;
+
+        opt_save = CParser::OPT_ERROR;
+        bool name_defined(false); 
+        bool si_defined(false);
+        bool moles_defined(false); 
+        bool delta_defined(false); 
+        bool initial_moles_defined(false); 
+        bool dissolve_only_defined(false);
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_KEYWORD;
+                        // Allow return to Exchange for more processing
+                        //parser.error_msg("Unknown input in PURE_PHASE read.", CParser::OT_CONTINUE);
+                        //parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // name
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->name = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for name.", CParser::OT_CONTINUE);
+                        } else {
+                                this->name = string_hsave(str.c_str());
+                        }
+                        name_defined = true;
+                        break;
+
+                case 1: // add_formula
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->add_formula = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for add_formula.", CParser::OT_CONTINUE);
+                        } else {
+                                this->add_formula = string_hsave(str.c_str());
+                        }
+                        break;
+
+                case 2: // si
+                        if (!(parser.get_iss() >> this->si))
+                        {
+                                this->si = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for si.", CParser::OT_CONTINUE);
+                        }
+                        si_defined = true;
+                        break;
+
+                case 3: // moles
+                        if (!(parser.get_iss() >> this->moles))
+                        {
+                                this->moles = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for moles.", CParser::OT_CONTINUE);
+                        }
+                        moles_defined = true;
+                        break;
+
+                case 4: // delta
+                        if (!(parser.get_iss() >> this->delta))
+                        {
+                                this->delta = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for delta.", CParser::OT_CONTINUE);
+                        }
+                        delta_defined = true;
+                        break;
+
+                case 5: // initial_moles
+                        if (!(parser.get_iss() >> this->initial_moles))
+                        {
+                                this->initial_moles = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for initial_moles.", CParser::OT_CONTINUE);
+                        }
+                        initial_moles_defined = true;
+                        break;
+
+
+                case 6: // dissolve_only
+                        if (!(parser.get_iss() >> this->dissolve_only))
+                        {
+                                this->dissolve_only = false;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected boolean value for dissolve_only.", CParser::OT_CONTINUE);
+                        }
+                        dissolve_only_defined = true;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (name_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Name not defined for PPassemblageComp input.", CParser::OT_CONTINUE);
+        }
+        if (si_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Si not defined for PPassemblageComp input.", CParser::OT_CONTINUE);
+        }
+        if (moles_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Moles not defined for PPassemblageComp input.", CParser::OT_CONTINUE);
+        }
+        if (delta_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Delta not defined for PPassemblageComp input.", CParser::OT_CONTINUE);
+        }
+        if (initial_moles_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Initial_moles not defined for PPassemblageComp input.", CParser::OT_CONTINUE);
+        }
+        if (dissolve_only_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Dissolve_only not defined for PPassemblageComp input.", CParser::OT_CONTINUE);
+        }
+}
+

PPassemblageComp.h

@@ -0,0 +1,47 @@
+#if !defined(PPASSEMBLAGECOMP_H_INCLUDED)
+#define PPASSEMBLAGECOMP_H_INCLUDED
+
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxPPassemblageComp 
+{
+
+public:
+        cxxPPassemblageComp();
+        cxxPPassemblageComp(struct pure_phase *);
+        ~cxxPPassemblageComp();
+
+
+        static struct pure_phase *cxxPPassemblageComp2pure_phase(std::list<cxxPPassemblageComp>& el);
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+        struct phase *get_phase();
+
+protected:
+        char * name;
+        char *add_formula;
+        double si;
+        double moles;
+        double delta;
+        double initial_moles;
+        bool dissolve_only;
+
+public:
+
+};
+
+#endif // !defined(PPASSEMBLAGECOMP_H_INCLUDED)

Parser.h

@@ -0,0 +1,205 @@
+#if !defined(PARSER_H_INCLUDED)
+#define PARSER_H_INCLUDED
+
+#include <string>   // std::string
+#include <map>      // std::map
+#include <vector>   // std::vector
+#include <sstream>  // std::istringstream std::ostringstream
+#include <ostream>  // std::ostream
+#include <istream>  // std::istream
+#include "char_star.h"
+
+class CParser
+{
+public:
+        CParser(std::istream& input);
+        CParser(std::istream& input, std::ostream& output);
+        CParser(std::istream& input, std::ostream& output, std::ostream& error);
+
+        virtual ~CParser();
+
+        enum LINE_TYPE {
+                LT_EOF          = -1,
+                LT_OK           = 1,
+                LT_EMPTY        = 2,
+                LT_KEYWORD      = 3,
+                LT_OPTION       = 8
+        };
+
+        enum TOKEN_TYPE {
+                TT_EMPTY        = 2,
+                TT_UPPER        = 4,
+                TT_LOWER        = 5,
+                TT_DIGIT        = 6,
+                TT_UNKNOWN      = 7
+        };
+
+        enum FIND_TYPE {
+                FT_OK           = 0,
+                FT_ERROR        = 1
+        };
+
+        enum KEY_TYPE {
+                KT_NONE         = -1,
+                KT_END          =  0,
+                KT_EOF          =  1,
+                KT_SOLUTION     =  4,
+                KT_SOLUTION_RAW     =  5
+        };
+
+        enum OPT_TYPE {
+                OPT_DEFAULT  = -4,
+                OPT_ERROR    = -3,
+                OPT_KEYWORD  = -2,
+                OPT_EOF      = -1
+        };
+
+        enum ONERROR_TYPE {
+                OT_CONTINUE     = 0,
+                OT_STOP         = 1,
+        };
+
+        enum STATUS_TYPE {
+                PARSER_ERROR    = 0,
+                PARSER_OK       = 1
+        };
+
+        /**
+                Function gets a new line and checks for empty, eof, and keywords.
+
+                Arguments:
+                        string        Input, character string used in printing error message
+                        allow_empty   Input, True or false, if a blank line is accepable
+                                      if false, another line is read
+                        allow_eof     Input, True or false, if EOF is acceptable
+                        allow_keyword Input, True or false, if a keyword is acceptable
+
+                Returns:
+                        LT_EMPTY         if empty line read and allow_empty == true
+                        LT_KEYWORD       if line begins with keyword
+                        LT_EOF           if eof and allow_eof == true
+                        LT_OK            otherwise
+                        LT_OPTION        if line begins with -[alpha]
+
+           Terminates       if EOF and allow_eof == false.
+        */
+        LINE_TYPE check_line(const std::string& str, bool allow_empty, bool allow_eof, bool allow_keyword, bool print);
+
+        /**
+                Read a line from input file put in "line".
+                Copy of input line is stored in "line_save".
+                Characters after # are discarded in line but retained in "line_save"
+
+                Arguments:
+                        None
+                Returns:
+                        LT_EMPTY,
+                        LT_EOF,
+                        LT_KEYWORD,
+                        LT_OK,
+                        LT_OPTION
+        */
+        LINE_TYPE get_line();
+
+        // bool check_key(const std::string::iterator ptr);
+        bool check_key(std::string::iterator begin, std::string::iterator end);
+
+        STATUS_TYPE check_units(std::string& tot_units, bool alkalinity, bool check_compatibility,
+                const std::string& default_units, bool print);
+
+
+        KEY_TYPE next_keyword()const { return m_next_keyword; }
+        int get_option(const std::vector<std::string>& opt_list, std::string::iterator& next_char);
+        int get_option(const std::vector<std::string>& opt_list, std::istream::pos_type& next_pos);
+        int getOptionFromLastLine(const std::vector<std::string>& opt_list, std::string::iterator& next_char);
+        int getOptionFromLastLine(const std::vector<std::string>& opt_list, std::istream::pos_type& next_pos);
+
+
+        std::string& line()            {return m_line;}
+        std::istringstream& get_iss()  {return m_line_iss;}
+        int incr_input_error()         {return ++m_input_error;}
+        std::ostream& get_output()     {return m_output_stream;}
+        int get_input_error()          {return m_input_error;}
+
+
+        /**
+                Copies from begin to token until first space is encountered.
+
+                Arguments:
+                        token    output, the token
+                        begin    input, begin iterator
+                        end      input, end iterator
+
+                Returns:
+                        TT_EMPTY
+                        TT_UPPER
+                        TT_LOWER
+                        TT_DIGIT
+                        TT_UNKNOWN
+        */
+        static TOKEN_TYPE copy_token(std::string& token, std::string::iterator& begin, std::string::iterator& end);
+        static TOKEN_TYPE token_type(const std::string& token);
+        static TOKEN_TYPE copy_token(std::string& token, std::istream& is);
+        TOKEN_TYPE copy_token(std::string& token, std::istream::pos_type& pos);
+        CParser::TOKEN_TYPE peek_token();
+
+        /**
+                Function reads an element name out of the equation string.
+                An element name is composed of a capital letter followed by any number
+                of lower case characters.
+
+                Arguments:
+                        begin    input, points to position in the equation to begin
+                                        output, points to next character of equation after
+                                        element name.
+                        end      input, points to last position in the equation
+                        element  input pointer to place to return element character string
+        */
+        STATUS_TYPE get_elt(std::string::iterator& begin, const std::string::iterator end, std::string& element);
+
+
+        /**
+                Compares a string value to match beginning letters of a list of options
+
+                Arguments:
+                        item    entry: pointer to string to compare
+                        n       exit:  item in list that was matched
+                        list    entry: pointer to list of character values, assumed to
+                                be lower case
+                        count_list entry: number of character values in list
+
+                Returns:
+                        OK      item matched
+                        ERROR   item not matched
+                        n       -1      item not matched
+                                i       position of match in list
+        */
+        static FIND_TYPE find_option(const std::string& item, int *n, const std::vector<std::string>& list, bool exact);
+
+
+        int error_msg(const std::ostringstream& err_str, ONERROR_TYPE stop)    {return error_msg(err_str.str().c_str(), stop);}
+        int error_msg(const char *err_str, ONERROR_TYPE stop);
+        int warning_msg(const char *err_str);
+
+
+        STATUS_TYPE parse_couple(std::string& token);
+
+        STATUS_TYPE addPair(std::map<char *, double, CHARSTAR_LESS> &totals, std::istream::pos_type& pos);
+        STATUS_TYPE addPair(std::map<char *, double> &totals, std::istream::pos_type& pos);
+
+protected:
+        LINE_TYPE get_logical_line();
+
+private:
+        std::istream&        m_input_stream;
+        std::ostream&        m_output_stream;
+        std::ostream&        m_error_stream;
+        int                  m_input_error;
+        KEY_TYPE             m_next_keyword;
+        std::string          m_line;
+        std::string          m_line_save;
+        std::istringstream   m_line_iss;
+        LINE_TYPE            m_line_type;
+};
+
+#endif // PARSER_H_INCLUDED

Pe_Data.cxx

@@ -0,0 +1,45 @@
+#include "Pe_Data.h"
+#include "Utilities.h"
+#include <ostream>     // std::ostream
+
+cxxPe_Data::cxxPe_Data()
+: name("")
+{
+}
+
+cxxPe_Data::cxxPe_Data(const std::string& name)
+: name(name)
+{
+}
+
+cxxPe_Data::~cxxPe_Data()
+{
+}
+
+int cxxPe_Data::store(std::vector<cxxPe_Data>& vec_pe_data, const std::string& token)
+{
+        unsigned int i = 0;
+        unsigned int size = vec_pe_data.size();
+        for (; i < size; ++i) {
+                if (vec_pe_data[i].name.compare(token) == 0)
+                        return i;
+        }
+        vec_pe_data.push_back(token);
+        return i;
+}
+
+std::vector<cxxPe_Data> cxxPe_Data::alloc()
+{
+        std::vector<cxxPe_Data> vec;
+        vec.push_back(cxxPe_Data("pe"));
+        // TODO: see pe_data_alloc
+        return vec;
+}
+
+void cxxPe_Data::dump_xml(std::ostream& os, unsigned int indent)const
+{
+        unsigned int i;
+        for(i = 0; i < indent; ++i) os << Utilities::INDENT;
+        os << "<redox>" << this->name << "</redox>\n";
+}
+

Pe_Data.h

@@ -0,0 +1,28 @@
+#if !defined(PE_DATA_H_INCLUDED)
+#define PE_DATA_H_INCLUDED
+
+#include <string>
+#include <vector>
+
+class cxxPe_Data
+{
+public:
+        cxxPe_Data();
+        cxxPe_Data(struct pe *pe_ptr);
+        cxxPe_Data(const std::string& name);
+
+        ~cxxPe_Data();
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        std::string get_name()const {return this->name;};
+        void set_name(std::string name) {this->name = name;};
+
+        static int store(std::vector<cxxPe_Data>& vec, const std::string& token);
+        static std::vector<cxxPe_Data> cxxPe_Data::alloc();
+
+private:
+        std::string name;
+};
+
+#endif // PE_DATA_H_INCLUDED

Reaction.cxx

@@ -0,0 +1,323 @@
+// Reaction.cxx: implementation of the cxxReaction class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "Reaction.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxReaction::cxxReaction()
+        //
+        // default constructor for cxxReaction 
+        //
+: cxxNumKeyword()
+{
+        units                       = string_hsave("Mol");
+	countSteps                  = 0;
+	equalIncrements             = false;
+        reactantList.type           = cxxNameDouble::ND_NAME_COEF;
+        elementList.type            = cxxNameDouble::ND_ELT_MOLES;
+}
+
+cxxReaction::cxxReaction(struct irrev *irrev_ptr)
+        //
+        // constructor for cxxReaction from struct irrev
+        //
+: 
+cxxNumKeyword(),
+reactantList(irrev_ptr->list, irrev_ptr->count_list, cxxNameDouble::ND_NAME_COEF),
+elementList(irrev_ptr->elts)
+{
+        int i;
+
+        this->set_description(irrev_ptr->description);
+        this->n_user                       = irrev_ptr->n_user;     
+        this->n_user_end                   = irrev_ptr->n_user_end;  
+        this->units                        = irrev_ptr->units;  
+	// steps
+	if (irrev_ptr->count_steps < 0) {
+		for (i = 0; i < 1; i++) {
+			this->steps.push_back(irrev_ptr->steps[i]);
+		}
+		this->countSteps           = -irrev_ptr->count_steps;
+		this->equalIncrements      = true;
+	} else {
+		for (i = 0; i < irrev_ptr->count_steps; i++) {
+			this->steps.push_back(irrev_ptr->steps[i]);
+		}
+		this->countSteps           = irrev_ptr->count_steps;
+		this->equalIncrements      = false;
+	}
+}
+
+cxxReaction::~cxxReaction()
+{
+}
+
+
+struct irrev *cxxReaction::cxxReaction2irrev()
+        //
+        // Builds a irrev structure from instance of cxxReaction 
+        //
+{
+        struct irrev *irrev_ptr;
+	irrev_ptr = (struct irrev *) PHRQ_malloc(sizeof (struct irrev));
+        if (irrev_ptr == NULL) malloc_error();
+
+        irrev_ptr->description                 = this->get_description();  
+        irrev_ptr->n_user                      = this->n_user;            
+        irrev_ptr->n_user_end                  = this->n_user_end;        
+
+        irrev_ptr->list                        = this->reactantList.name_coef();
+        irrev_ptr->count_list                  = this->reactantList.size();
+	if (this->elementList.size() > 0) {
+		irrev_ptr->elts                        = this->elementList.elt_list();
+	} else {
+		// NULL value causes reaction stoichiometry to be calculated
+		irrev_ptr->elts = NULL; 
+	}
+	// steps
+	irrev_ptr->steps = NULL;
+        if (this->steps.size() > 0) {
+                irrev_ptr->steps = (double *) PHRQ_malloc((size_t) (this->steps.size() * sizeof(double)));
+                if (irrev_ptr->steps == NULL) malloc_error();
+                std::copy(this->steps.begin(), this->steps.end(), irrev_ptr->steps);
+        }
+	if (this->equalIncrements) {
+		irrev_ptr->count_steps         = -this->countSteps;
+	} else {
+		irrev_ptr->count_steps         = this->steps.size();
+	}
+        irrev_ptr->units                       = this->units;
+        return(irrev_ptr);
+}
+
+#ifdef SKIP
+void cxxReaction::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing irrev message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Reaction element and attributes
+        s_oss << indent0;
+        s_oss << "<irrev " << std::endl;
+
+        s_oss << indent1;
+        s_oss << "pitzer_irrev_gammas=\"" << this->pitzer_irrev_gammas << "\"" << std::endl;
+
+        // components
+        s_oss << indent1;
+        s_oss << "<component " << std::endl;
+        for (std::list<cxxReactionComp>::const_iterator it = irrevComps.begin(); it != irrevComps.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+
+        return;
+}
+#endif
+
+void cxxReaction::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing irrev message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // Reaction element and attributes
+        s_oss << indent0;
+        s_oss << "REACTION_RAW        " << this->n_user  << " " << this->description << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-units              " << this->units << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-reactant_list      " << std::endl;
+	this->reactantList.dump_raw(s_oss, indent + 2);
+
+        s_oss << indent1;
+        s_oss << "-element_list       " << std::endl;
+	this->elementList.dump_raw(s_oss, indent + 2);
+
+        s_oss << indent1;
+        s_oss << "-steps              "  << std::endl;
+        {
+                int i = 0;
+                s_oss << indent2;
+                for (std::vector<double>::const_iterator it = this->steps.begin(); it != this->steps.end(); it++) {
+                        if (i++ == 5) {
+                                s_oss << std::endl;
+                                s_oss << indent2;
+                                i = 0;
+                        }
+                        s_oss << *it << " ";
+                }
+                s_oss << std::endl;
+        }       
+
+        s_oss << indent1;
+        s_oss << "-equal_increments   " << this->equalIncrements << std::endl;
+
+        s_oss << indent1;
+        s_oss << "-count_steps        " << this->countSteps << std::endl;
+
+
+}
+
+void cxxReaction::read_raw(CParser& parser)
+{
+
+	int j;
+        double d;
+	CParser::TOKEN_TYPE k;
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(15);
+                vopts.push_back("units");                  //0
+                vopts.push_back("reactant_list");          //1
+                vopts.push_back("element_list");           //2
+                vopts.push_back("steps");                  //3
+                vopts.push_back("equal_increments");       //4
+                vopts.push_back("count_steps");            //5
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read irrev number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_ERROR;
+        bool units_defined(false); 
+        bool equalIncrements_defined(false); 
+        bool countSteps_defined(false); 
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in IRREV_COMP_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case 0: // units
+			j = parser.copy_token(token, next_char);
+                        if (j == CParser::TT_EMPTY) break;
+			this->units = string_hsave(token.c_str());
+                        opt_save = CParser::OPT_DEFAULT;
+                        useLastLine = false;
+                        units_defined = true;
+                        break;
+
+                case 1: // reactant_list
+                        if ( this->reactantList.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected reactant formula and coefficient.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 1;
+                        useLastLine = false;
+                        break;
+
+                case 2: // element_list
+                        if ( this->elementList.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected element formula and coefficient.", CParser::OT_CONTINUE);
+                        }                               
+                        opt_save = 2;
+                        useLastLine = false;
+                        break;
+
+                case 3: // steps
+                        while ((k = parser.copy_token(token, next_char)) == CParser::TT_DIGIT) {
+				std::istringstream iss(token);
+				if (!(iss >> d)) {
+					parser.incr_input_error();
+					parser.error_msg("Expected numeric value for steps.", CParser::OT_CONTINUE);
+				} else {
+					this->steps.push_back(d);
+				}
+                        }
+                        opt_save = 3;
+                        useLastLine = false;
+                        break;
+
+                case 4: // equal_increments
+                        if (!(parser.get_iss() >> this->equalIncrements))
+                        {
+                                this->equalIncrements = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected boolean value for equalIncrements.", CParser::OT_CONTINUE);
+                        }
+                        opt_save = CParser::OPT_DEFAULT;
+                        useLastLine = false;
+                        equalIncrements_defined = true;
+                        break;
+
+                case 5: // countSteps
+                        if (!(parser.get_iss() >> this->countSteps))
+                        {
+                                this->countSteps = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected integer value for countSteps.", CParser::OT_CONTINUE);
+                        }
+                        opt_save = CParser::OPT_DEFAULT;
+                        useLastLine = false;
+                        countSteps_defined = true;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (units_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Units not defined for REACTION_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (equalIncrements_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Equal_increments not defined for REACTION_RAW input.", CParser::OT_CONTINUE);
+        }
+        if (countSteps_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Count_steps not defined for REACTION_RAW input.", CParser::OT_CONTINUE);
+        }
+}

Reaction.h

@@ -0,0 +1,45 @@
+#if !defined(REACTION_H_INCLUDED)
+#define REACTION_H_INCLUDED
+
+#include "NumKeyword.h"
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxReaction : public cxxNumKeyword
+{
+
+public:
+        cxxReaction();
+        cxxReaction(struct irrev *);
+        ~cxxReaction();
+
+        struct irrev *cxxReaction2irrev();
+
+        //void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+        cxxNameDouble reactantList;
+        cxxNameDouble elementList;
+	std::vector<double> steps;
+	int countSteps;
+	bool equalIncrements;
+	char *units;
+
+public:
+        //static std::map<int, cxxReaction>& map;
+
+};
+
+#endif // !defined(REACTION_H_INCLUDED)

ReadClass.cpp

@@ -0,0 +1,701 @@
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+#include "Parser.h"
+#include "Solution.h"
+#include "Exchange.h"
+#include "Surface.h"
+#include "PPassemblage.h"
+#include "KineticsCxx.h"
+#include "SSassemblage.h"
+#include "GasPhase.h"
+#include "Reaction.h"
+#include "Mix.h"
+#include "Temperature.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "output.h"
+#include "phrqproto.h"
+
+extern int check_line(const char *string, int allow_empty, int allow_eof, int allow_keyword,
+		      int print);
+
+/* ---------------------------------------------------------------------- */
+int read_solution_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads SOLUTION_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("solution_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+
+	cxxSolution sol;
+	sol.read_raw(parser);
+	struct solution *soln_ptr = sol.cxxSolution2solution();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (solution_bsearch(soln_ptr->n_user, &n, FALSE) != NULL) {
+		solution_free(solution[n]);
+	} else {
+		n=count_solution++;
+		if (count_solution >= max_solution) {
+			space ((void **) ((void *) &(solution)), count_solution, &max_solution, sizeof (struct solution *) );
+		}
+	}
+	solution[n] = soln_ptr;
+
+
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_exchange_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads EXCHANGE_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("exchange_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxExchange ex;
+	ex.read_raw(parser);
+	struct exchange *exchange_ptr = ex.cxxExchange2exchange();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (exchange_bsearch(exchange_ptr->n_user, &n) != NULL) {
+		exchange_free(&exchange[n]);
+	} else {
+		n=count_exchange++;
+		if (count_exchange >= max_exchange) {
+			space ((void **) ((void *) &(exchange)), count_exchange, &max_exchange, sizeof (struct exchange *) );
+		}
+	}
+	exchange_copy(exchange_ptr, &exchange[n], exchange_ptr->n_user);
+	exchange_free(exchange_ptr);
+	free_check_null(exchange_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_surface_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads SURFACE_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("surface_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxSurface ex;
+	ex.read_raw(parser);
+	struct surface *surface_ptr = ex.cxxSurface2surface();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (surface_bsearch(surface_ptr->n_user, &n) != NULL) {
+		surface_free(&surface[n]);
+	} else {
+		n=count_surface++;
+		if (count_surface >= max_surface) {
+			space ((void **) ((void *) &(surface)), count_surface, &max_surface, sizeof (struct surface *) );
+		}
+	}
+	surface_copy(surface_ptr, &surface[n], surface_ptr->n_user);
+	surface_free(surface_ptr);
+	free_check_null(surface_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_equilibrium_phases_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads EQUILIBRIUM_PHASES_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("equilibrium_phases_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxPPassemblage ex;
+	ex.read_raw(parser);
+	struct pp_assemblage *pp_assemblage_ptr = ex.cxxPPassemblage2pp_assemblage();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (pp_assemblage_bsearch(pp_assemblage_ptr->n_user, &n) != NULL) {
+		pp_assemblage_free(&pp_assemblage[n]);
+	} else {
+		n=count_pp_assemblage++;
+		if (count_pp_assemblage >= max_pp_assemblage) {
+			space ((void **) ((void *) &(pp_assemblage)), count_pp_assemblage, &max_pp_assemblage, sizeof (struct pp_assemblage *) );
+		}
+	}
+	pp_assemblage_copy(pp_assemblage_ptr, &pp_assemblage[n], pp_assemblage_ptr->n_user);
+	pp_assemblage_free(pp_assemblage_ptr);
+	free_check_null(pp_assemblage_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_kinetics_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads KINETICS_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("kinetics_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxKinetics ex;
+	ex.read_raw(parser);
+	struct kinetics *kinetics_ptr = ex.cxxKinetics2kinetics();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (kinetics_bsearch(kinetics_ptr->n_user, &n) != NULL) {
+		kinetics_free(&kinetics[n]);
+	} else {
+		n=count_kinetics++;
+		if (count_kinetics >= max_kinetics) {
+			space ((void **) ((void *) &(kinetics)), count_kinetics, &max_kinetics, sizeof (struct kinetics *) );
+		}
+	}
+	kinetics_copy(kinetics_ptr, &kinetics[n], kinetics_ptr->n_user);
+	kinetics_free(kinetics_ptr);
+	free_check_null(kinetics_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_solid_solutions_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads SOLID_SOLUTION_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("solid_solution_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxSSassemblage ex;
+	ex.read_raw(parser);
+	struct s_s_assemblage *s_s_assemblage_ptr = ex.cxxSSassemblage2s_s_assemblage();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (s_s_assemblage_bsearch(s_s_assemblage_ptr->n_user, &n) != NULL) {
+		s_s_assemblage_free(&s_s_assemblage[n]);
+	} else {
+		n=count_s_s_assemblage++;
+		if (count_s_s_assemblage >= max_s_s_assemblage) {
+			space ((void **) ((void *) &(s_s_assemblage)), count_s_s_assemblage, &max_s_s_assemblage, sizeof (struct s_s_assemblage *) );
+		}
+	}
+	s_s_assemblage_copy(s_s_assemblage_ptr, &s_s_assemblage[n], s_s_assemblage_ptr->n_user);
+	s_s_assemblage_free(s_s_assemblage_ptr);
+	free_check_null(s_s_assemblage_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_gas_phase_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads GAS_PHASE_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("solid_solution_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxGasPhase ex;
+	ex.read_raw(parser);
+	struct gas_phase *gas_phase_ptr = ex.cxxGasPhase2gas_phase();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (gas_phase_bsearch(gas_phase_ptr->n_user, &n) != NULL) {
+		gas_phase_free(&gas_phase[n]);
+	} else {
+		n=count_gas_phase++;
+		if (count_gas_phase >= max_gas_phase) {
+			space ((void **) ((void *) &(gas_phase)), count_gas_phase, &max_gas_phase, sizeof (struct gas_phase *) );
+		}
+	}
+	gas_phase_copy(gas_phase_ptr, &gas_phase[n], gas_phase_ptr->n_user);
+	gas_phase_free(gas_phase_ptr);
+	free_check_null(gas_phase_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_reaction_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads REACTION_RAW data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("solid_solution_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxReaction ex;
+	ex.read_raw(parser);
+	struct irrev *irrev_ptr = ex.cxxReaction2irrev();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (irrev_bsearch(irrev_ptr->n_user, &n) != NULL) {
+		irrev_free(&irrev[n]);
+	} else {
+		n=count_irrev++;
+		irrev = (struct irrev *) PHRQ_realloc(irrev, (size_t) count_irrev * sizeof (struct irrev));
+		if (irrev == NULL) malloc_error();
+	}
+	irrev_copy(irrev_ptr, &irrev[n], irrev_ptr->n_user);
+	irrev_free(irrev_ptr);
+	free_check_null(irrev_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_mix_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads MIX (_RAW) data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("solid_solution_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxMix ex;
+	ex.read_raw(parser);
+	struct mix *mix_ptr = ex.cxxMix2mix();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (mix_bsearch(mix_ptr->n_user, &n) != NULL) {
+		mix_free(&mix[n]);
+	} else {
+		n=count_mix++;
+		mix = (struct mix *) PHRQ_realloc(mix, (size_t) count_mix * sizeof (struct mix));
+		if (mix == NULL) malloc_error();
+	}
+	mix_copy(mix_ptr, &mix[n], mix_ptr->n_user);
+	mix_free(mix_ptr);
+	free_check_null(mix_ptr);
+	return(return_value);
+}
+/* ---------------------------------------------------------------------- */
+int read_temperature_raw (void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads TEMPERATURE (_RAW) data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int return_value;
+	/*
+	 *  Accumulate lines in std string
+	 */
+	std::string keywordLines("");
+
+	keywordLines.append(line);
+	keywordLines.append("\n");
+/*
+ *   Read additonal lines
+ */
+	for (;;) {
+		return_value = check_line("solid_solution_raw",TRUE,TRUE,TRUE,TRUE);
+                                               /* empty, eof, keyword, print */
+		if (return_value == EOF || return_value == KEYWORD ) break;
+		keywordLines.append(line);
+		keywordLines.append("\n");
+	}
+
+	std::istringstream iss_in(keywordLines);
+	std::ostringstream oss_out;
+	std::ostringstream oss_err;
+
+	CParser parser(iss_in, oss_out, oss_err);
+	//For testing, need to read line to get started
+	std::vector<std::string> vopts;
+	std::istream::pos_type next_char;
+	parser.get_option(vopts, next_char);
+
+	cxxTemperature ex;
+	ex.read_raw(parser);
+	struct temperature *temperature_ptr = ex.cxxTemperature2temperature();
+	int n;
+
+	/*
+	 *  This is not quite right, may not produce sort order
+	 */
+
+	if (temperature_bsearch(temperature_ptr->n_user, &n) != NULL) {
+		temperature_free(&temperature[n]);
+	} else {
+		n=count_temperature++;
+		temperature = (struct temperature *) PHRQ_realloc(temperature, (size_t) count_temperature * sizeof (struct temperature));
+		if (temperature == NULL) malloc_error();
+	}
+	temperature_copy(temperature_ptr, &temperature[n], temperature_ptr->n_user);
+	temperature_free(temperature_ptr);
+	free_check_null(temperature_ptr);
+	return(return_value);
+}

SAXPhreeqc.cpp

@@ -0,0 +1,888 @@
+// SAXPhreeqc.cpp
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include <float.h>                         // DBL_DIG
+#include <stdio.h>                         // sprintf
+#include <wctype.h>                        // iswspace
+
+#include <cassert>                         // assert
+//#include <strstream>                       // std::ostrstream
+#include <sstream>
+#include <iostream>                        // std::cerr
+#ifdef SKIP
+#endif
+#ifdef _DEBUG
+#define _CRTDBG_MAP_ALLOC
+#include <crtdbg.h>
+#endif
+
+
+#include <xercesc/framework/StdInInputSource.hpp>
+#include <xercesc/framework/MemoryManager.hpp>
+#include <xercesc/framework/XMLGrammarPool.hpp>
+#include <xercesc/internal/XMLGrammarPoolImpl.hpp>
+#include <xercesc/internal/MemoryManagerImpl.hpp>
+#include <xercesc/validators/common/Grammar.hpp>
+
+//#include <xercesc/parsers/SAXParser.hpp>           // SAXParser
+#include <xercesc/sax/AttributeList.hpp>           // AttributeList
+#include <xercesc/util/XMLUniDefs.hpp>             // Unicode definitions
+#include <xercesc/framework/MemBufInputSource.hpp> // MemBufInputSource
+#include <xercesc/framework/MemoryManager.hpp>
+#include <xercesc/internal/MemoryManagerImpl.hpp>
+#include <xercesc/util/PlatformUtils.hpp>          // XMLPlatformUtils::getCurrentMillis
+#include <xercesc/util/XMLUni.hpp>
+
+#include <xercesc/sax2/SAX2XMLReader.hpp>
+#include <xercesc/sax2/XMLReaderFactory.hpp>
+
+#include "SAXPhreeqc.h"                    // SAX_ functions
+#include "SaxPhreeqcHandlers.h"            // SaxPhreeqcHandlers
+
+//XERCES_CPP_NAMESPACE_USE
+#define xns XERCES_CPP_NAMESPACE
+
+///static char buffer[300000];
+///static std::ostrstream s_oss(buffer, 300000);        // must never go out of scope
+static std::ostringstream s_oss;        // must never go out of scope
+static bool s_bSysIsOpen = false;    // must never go out of scope
+
+#include <math.h>
+// extern routines
+  #include "phqalloc.h"
+  #include "global.h"
+#include "phrqproto.h"
+#include "output.h"
+#ifdef SKIP
+  int conc_init(struct conc *conc_ptr);
+  void *free_check_null(void *ptr);
+  int pe_data_store (struct pe_data **pe, const char *token);
+  struct phase *phase_bsearch (char *ptr, int *j, int print);
+  struct solution *solution_alloc(void);
+  struct solution *solution_bsearch(int k, int *n, int print);
+  int solution_free (struct solution *solution_ptr);
+  void space (void **ptr, int i, int *max, int struct_size);
+  char * string_duplicate (const char *token);
+  char *string_hsave (const char *str);
+  int error_msg (const char *err_str, const int stop);
+  struct master *master_bsearch (const char *ptr);
+  void malloc_error(void);
+#endif
+//}
+
+
+class Initializer
+{
+public:
+  Initializer(){ 
+#if defined(_DEBUG) 
+	int tmpDbgFlag;
+
+	/*
+	* Set the debug-heap flag to keep freed blocks in the
+	* heap's linked list - This will allow us to catch any
+	* inadvertent use of freed memory
+	*/
+	tmpDbgFlag = _CrtSetDbgFlag(_CRTDBG_REPORT_FLAG);
+	//tmpDbgFlag |= _CRTDBG_DELAY_FREE_MEM_DF;
+	tmpDbgFlag |= _CRTDBG_LEAK_CHECK_DF;
+	//tmpDbgFlag |= _CRTDBG_CHECK_ALWAYS_DF;
+	_CrtSetDbgFlag(tmpDbgFlag);
+#endif 
+
+	xns::XMLPlatformUtils::Initialize();
+  }
+};
+
+static Initializer sInit;  // initialize xerces once
+static SaxPhreeqcHandlers s_handler; // one and only instance
+
+void SAX_StartSystem()
+{
+
+  assert(!s_bSysIsOpen);     // system already open and has not been closed
+
+  // init stream
+  //s_oss.freeze(false);
+  s_oss.seekp(0);
+  
+  // write stream
+  // s_oss << "<system>";
+  s_oss << "<?xml version=\"1.0\" ?>";
+  s_oss << "<phast_state nx=\"2\">";
+  s_oss << " <system system_number=\"1\">";
+  s_bSysIsOpen = true;
+
+}
+
+char * stringify_null(char * string) {
+	if (string == NULL) return(string_hsave(""));
+	return(string);
+}
+int SAX_AddSolution(struct solution* solution_ptr)
+{
+	//const char    ERR_MESSAGE[] = "Packing solution message: %s, element not found\n";
+  int i, newd;  
+  assert(s_bSysIsOpen);      // must call SAX_StartSystem first
+	s_oss.precision(DBL_DIG - 1);
+	// Solution element and attributes
+    newd = solution_ptr->new_def;
+	s_oss << "  <solution " << std::endl;
+	s_oss << "   soln_new_def=\"" << solution_ptr->new_def << "\"" << std::endl;
+	s_oss << "   soln_n_user=\"" << solution_ptr->n_user << "\" " << std::endl;
+	s_oss << "   soln_n_user_end=\"" << solution_ptr->n_user_end << "\"" << std::endl;
+	s_oss << "   soln_description=\"" << solution_ptr->description << "\"" << std::endl;
+	s_oss << "   soln_tc=\"" << solution_ptr->tc << "\"" << std::endl;
+	s_oss << "   soln_ph=\"" << solution_ptr->ph << "\"" << std::endl;
+	s_oss << "   soln_solution_pe=\"" << solution_ptr->solution_pe << "\"" << std::endl;
+	s_oss << "   soln_mu=\"" << solution_ptr->mu << "\"" << std::endl;
+	s_oss << "   soln_ah2o=\""	 << solution_ptr->ah2o << "\"" << std::endl;
+	s_oss << "   soln_density=\"" << solution_ptr->density << "\"" << std::endl;
+	s_oss << "   soln_total_h=\"" << solution_ptr->total_h << "\"" << std::endl;
+	s_oss << "   soln_total_o=\"" << solution_ptr->total_o << "\"" << std::endl;
+	s_oss << "   soln_cb=\"" << solution_ptr->cb << "\"" << std::endl;
+	s_oss << "   soln_mass_water=\"" << solution_ptr->mass_water << "\"" << std::endl;
+	s_oss << "   soln_total_alkalinity=\"" << solution_ptr->total_alkalinity << "\"" << std::endl;
+	//s_oss << "   soln_total_co2=\"" << solution_ptr->total_co2 << "\"" << std::endl;
+	s_oss << "   soln_units=\"" << solution_ptr->units << "\"" << std::endl;
+	s_oss << "   soln_default_pe=\"" << solution_ptr->default_pe << "\"" << std::endl;
+	s_oss << "   soln_count_master_activity=\"" << solution_ptr->count_master_activity << "\"" << std::endl;
+	s_oss << "   soln_count_isotopes=\"" << solution_ptr->count_isotopes << "\"" << std::endl;
+	s_oss << "   soln_count_species_gamma=\"" << solution_ptr->count_species_gamma << "\">" << std::endl;
+	// end of solution attributes
+	// pe structures
+	for (i=0; solution_ptr->pe[i].name != NULL; i++) {
+		s_oss << "   <soln_pe soln_pe_name=\"" << solution_ptr->pe[i].name << "\"/>"<< std::endl; 
+	}
+	// soln_total conc structures
+	for (i=0; solution_ptr->totals[i].description != NULL; i++) {
+		struct conc *c = &(solution_ptr->totals[i]);
+		s_oss << "   <soln_total " << std::endl;
+		s_oss << "    conc_desc=\"" << c->description << "\"" << std::endl;
+		s_oss << "    conc_moles=\"" << c->moles << "\"" << std::endl;
+		if (newd == TRUE) {
+			s_oss << "    conc_input_conc=\"" << c->input_conc << "\"" << std::endl;
+			if (c->units != NULL) s_oss << "        conc_units=\"" << c->units << "\"" << std::endl;
+			if (c->equation_name != NULL) {
+				s_oss << "    conc_equation_name=\"" << stringify_null(c->equation_name) << "\"" << std::endl;
+				s_oss << "    conc_phase_si=\"" << c->phase_si << "\"" << std::endl;
+			}
+			if (c->as != NULL) s_oss << "        conc_as=\"" << stringify_null(c->as) << "\"" << std::endl;
+			s_oss << "    conc_gfw=\"" << c->gfw << "\"" << std::endl;
+		}
+		s_oss << "    conc_n_pe=\"" << c->n_pe << "\"" << std::endl;
+		s_oss << "   />" << std::endl; 
+	}
+	// master_activity, master_activity structure
+	
+	for (i=0; i < solution_ptr->count_master_activity; i++) {
+		s_oss << "   <soln_m_a m_a_desc=\"" << stringify_null(solution_ptr->master_activity[i].description) << "\" m_a_la=\"" << solution_ptr->master_activity[i].la << "\"/>" << std::endl;
+	}
+	/*
+	if (solution_ptr->count_master_activity > 0) {
+		s_oss << "      <soln_m_a m_a_list=\"" << std::endl;
+		for (i=0; i < solution_ptr->count_master_activity; i++) {
+			if (solution_ptr->master_activity[i].description != NULL) {
+				s_oss << stringify_null(solution_ptr->master_activity[i].description) << " ";
+				s_oss << solution_ptr->master_activity[i].la << std::endl;
+			} else {
+				s_oss << "null 0.0" << std::endl;
+			}
+		}
+		s_oss << "\"/>" << std::endl;
+	}
+    */
+	// species_gamma, mater_activity structure
+	for (i=0; i < solution_ptr->count_species_gamma; i++) {
+		s_oss << "   <soln_s_g m_a_desc=\"" << stringify_null(solution_ptr->species_gamma[i].description) << "\" m_a_la=\"" << solution_ptr->species_gamma[i].la << "\"/>" << std::endl;
+	}
+	// isotopes, isotope structure
+	for (i=0; solution_ptr->count_isotopes; i++) {
+		s_oss << "   <soln_isotope " << std::endl;
+		s_oss << "    iso_isotope_number=\"" << solution_ptr->isotopes[i].isotope_number << "\"" << std::endl;
+		s_oss << "    iso_elt_name=\"" << solution_ptr->isotopes[i].elt_name << "\"" << std::endl;
+		s_oss << "    iso_isotope_name=\"" << solution_ptr->isotopes[i].isotope_name << "\"" << std::endl;
+		s_oss << "    iso_total=\"" << solution_ptr->isotopes[i].total << "\"" << std::endl;
+		s_oss << "    iso_ratio=\"" << solution_ptr->isotopes[i].ratio << "\"" << std::endl;
+		s_oss << "    iso_ratio_uncertainty=\"" << solution_ptr->isotopes[i].ratio_uncertainty << "\"" << std::endl;
+		s_oss << "    iso_coef=\"" << solution_ptr->isotopes[i].coef << "\"" << std::endl;
+	}
+	// End of solution
+	s_oss << "  </solution>" << std::endl;
+
+  return(OK);
+}
+
+void SAX_EndSystem()
+{
+  assert(s_bSysIsOpen);      // must call SAX_StartSystem first
+
+  s_oss << " </system>" << std::endl;
+  s_oss << "</phast_state>" << std::endl; 
+  s_oss << '\0';
+  
+  s_bSysIsOpen = false;
+  //delete[] s_handler;
+  return;
+}
+
+int SAX_GetXMLLength()
+{
+  assert(!s_bSysIsOpen);      // must call SAX_EndSystem first
+  //return s_oss.pcount();
+  return s_oss.str().size();
+}
+
+const char* SAX_GetXMLStr()
+{
+  assert(!s_bSysIsOpen);      // must call SAX_EndSystem first
+  return s_oss.str().c_str();
+}
+
+void SAX_cleanup()
+{
+   //delete s_handler;
+   //s_oss.freeze(false);
+} 
+
+// utility routines
+
+int XMLCh2Int(const XMLCh* const attValue) {
+		char *string = xns::XMLString::transcode(attValue);
+	    int i = strtol(string, NULL, 10);
+		xns::XMLString::release(&string);
+		return i;
+		//return (xns::XMLString::parseInt(attValue));
+}
+double XMLCh2Double(const XMLCh* const attValue) {
+		char *string = xns::XMLString::transcode(attValue);
+	    double d = strtod(string, NULL);
+		xns::XMLString::release(&string);
+		return d;
+}
+char * XMLCh2String(const XMLCh* const attValue) {
+		char *string = xns::XMLString::transcode(attValue);
+		char *s = string_duplicate(string);
+		xns::XMLString::release(&string);
+		return s;
+}
+char * XMLCh_hsave(const XMLCh* const attValue, bool allow_null) {
+		char *string = xns::XMLString::transcode(attValue);
+	    char *s = string_hsave(string);
+		if (allow_null && strlen(s) == 0) s = NULL;
+		xns::XMLString::release(&string);
+		return s;
+}
+
+
+int SAX_UnpackSolutions(void* pvBuffer, int buf_size)
+{
+  //  Create MemBufferInputSource from the buffer containing the XML
+  //  statements.
+	xns::MemBufInputSource memBufIS((const XMLByte*)pvBuffer, buf_size, "solution_id", false);
+	fprintf(stderr,"%s", (char *) pvBuffer);
+	return 0;
+  //
+  //  Create a SAX2 parser object.
+  //
+	xns::SAX2XMLReader * parser = xns::XMLReaderFactory::createXMLReader();
+	parser->setFeature(xns::XMLUni::fgXercesSchemaFullChecking, false);
+	parser->setFeature(xns::XMLUni::fgSAX2CoreNameSpaces, false);
+	parser->setFeature(xns::XMLUni::fgXercesSchema, false);
+ 	parser->setFeature(xns::XMLUni::fgXercesIdentityConstraintChecking, false); 
+  //
+  //  Create the handler object and install it as the document and error
+  //  handler for the parser. Then parse the MemBufferInputSource and 
+  //  catch any exceptions that propogate out
+  //
+  try
+    {
+      unsigned long duration = 0;
+      parser->setContentHandler(&s_handler);
+      parser->setErrorHandler(&s_handler);      
+      int t = 0;
+      for (; t < 1000; ++t)
+	{
+		const unsigned long startMillis = xns::XMLPlatformUtils::getCurrentMillis();
+		parser->parse(memBufIS);
+		const unsigned long endMillis = xns::XMLPlatformUtils::getCurrentMillis();
+		duration += endMillis - startMillis;
+	}
+      std::cerr << "\nSaxParse time = " << duration << " millis\n";
+    }
+  catch (const xns::SAXException& toCatch)
+    {
+      char* psz = xns::XMLString::transcode(toCatch.getMessage());
+      input_error++;
+      sprintf(error_string, "SAX_UnpackSolutions: %s\n", psz);
+      error_msg(error_string, CONTINUE);
+	  xns::XMLString::release(&psz);
+      return ERROR;
+    }
+  catch (const xns::XMLException& toCatch)
+    {
+      char* psz = xns::XMLString::transcode(toCatch.getMessage());
+      input_error++;
+      sprintf(error_string, "SAX_UnpackSolutions: %s\n", psz);
+      error_msg(error_string, CONTINUE);
+	  xns::XMLString::release(&psz);
+      return ERROR;
+    }
+  catch (...)
+    {
+      input_error++;
+      sprintf(error_string,"SAX_UnpackSolutions: %s\n", "Unknown error occured.");
+      error_msg(error_string, CONTINUE);
+      return ERROR;
+    }
+
+  return(OK);
+}
+
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+// element names
+
+SaxPhreeqcHandlers::SaxPhreeqcHandlers()
+  : eltType(typeNULL), attType(attNULL), totals(), acts(), solution_ptr(NULL)
+{
+	int i;
+
+	int count_elementInfo, count_attributeInfo;
+	struct mapElementInfo {char *key; enum elementType type;};
+	struct mapAttributeInfo {enum attributeType type; char *key;};
+	struct mapElementInfo elementInfo[] = {
+		{"phast_state", typePHAST_STATE},
+		{"system", typeSYSTEM},
+		{"solution", typeSOLUTION},
+		{"soln_pe", typeSOLN_PE},
+		{"soln_total", typeSOLN_TOTAL},
+		{"soln_m_a", typeSOLN_MASTER_ACTIVITY},
+		{"soln_isotope", typeSOLN_ISOTOPE},
+		{"soln_s_g", typeSOLN_SPECIES_GAMMA}
+	};
+	count_elementInfo = sizeof(elementInfo)/sizeof(struct mapElementInfo);
+	struct mapAttributeInfo	attributeInfo[] = {	
+		// Solution structure
+	  {attSOLN_new_def, "soln_new_def"},
+	  {attSOLN_n_user, "soln_n_user"},
+	  {attSOLN_n_user_end, "soln_n_user_end"},
+	  {attSOLN_description, "soln_description"},
+	  {attSOLN_tc, "soln_tc"},
+	  {attSOLN_ph, "soln_ph"},
+	  {attSOLN_solution_pe, "soln_solution_pe"},
+	  {attSOLN_mu, "soln_mu"},
+	  {attSOLN_ah2o, "soln_ah2o"},
+	  {attSOLN_density, "soln_density"},
+	  {attSOLN_total_h, "soln_total_h"},
+	  {attSOLN_total_o, "soln_total_o"},
+	  {attSOLN_cb, "soln_cb"},
+	  {attSOLN_mass_water, "soln_mass_water"},
+	  {attSOLN_total_alkalinity, "soln_total_alkalinity"},
+	  {attSOLN_total_co2, "soln_total_co2"},
+	  {attSOLN_units, "soln_units"},
+	  {attSOLN_default_pe, "soln_default_pe"},
+	  {attSOLN_count_master_activity, "soln_count_master_activity"},
+	  {attSOLN_count_isotopes, "soln_count_isotopes"},
+	  {attSOLN_count_species_gamma, "soln_count_species_gamma"},
+	  {attSOLN_PE_name, "soln_pe_name"},
+		// master_activity structure
+	  {attM_A_description, "m_a_desc"},
+	  {attM_A_la, "m_a_la"},
+	  {attM_A_list, "m_a_list"},
+		// isotope structure
+	  {attISO_isotope_number, "iso_isotope_number"},
+	  {attISO_elt_name, "iso_elt_name"},
+	  {attISO_isotope_name, "iso_isotope_name"},
+	  {attISO_total, "iso_total"},
+	  {attISO_ratio, "iso_ratio"},
+	  {attISO_ratio_uncertainty, "iso_ratio_uncertainty"},
+	  {attISO_x_ratio_uncertainty, "iso_x_ratio_uncertainty"},
+	  {attISO_coef, "iso_coef"},
+		// conc structure
+	  {attCONC_description, "conc_desc"},
+	  {attCONC_moles, "conc_moles"},
+	  {attCONC_input_conc, "conc_input_conc"},
+	  {attCONC_units, "conc_units"},
+	  {attCONC_equation_name, "conc_equation_name"},
+	  {attCONC_phase_si, "conc_phase_si"},
+	  {attCONC_n_pe, "conc_n_pe"},
+	  {attCONC_as, "conc_as"},
+	  {attCONC_gfw, "conc_gfw"},
+
+	};
+
+	count_attributeInfo = sizeof(attributeInfo)/sizeof(struct mapAttributeInfo);
+	for (i = 0; i < count_elementInfo; i++) {
+		// memory freed in destructor
+		this->mapXMLCh2Type[xns::XMLString::transcode(elementInfo[i].key)] = elementInfo[i].type;
+	}
+	for (i = 0; i < count_attributeInfo; i++) {
+		// memory freed in destructor
+		this->mapXMLCh2AttType[xns::XMLString::transcode(attributeInfo[i].key)] = attributeInfo[i].type;
+	}
+
+	this->totals.reserve(50);
+	this->acts.reserve(50);
+}
+
+SaxPhreeqcHandlers::~SaxPhreeqcHandlers()
+{
+	std::map<const XMLCh*, elementType, XMLCH_LESS>::iterator it = this->mapXMLCh2Type.begin();
+	for (; it != this->mapXMLCh2Type.end(); ++it)
+	{
+		XMLCh* p = (XMLCh*)it->first;
+		xns::XMLString::release(&p);
+	}
+	this->mapXMLCh2Type.clear();
+	std::map<const XMLCh*, attributeType, XMLCH_LESS>::iterator ita = this->mapXMLCh2AttType.begin();
+	for (; ita != this->mapXMLCh2AttType.end(); ++ita)
+	{
+		XMLCh* p = (XMLCh*)ita->first;
+		xns::XMLString::release(&p);
+	}
+	this->mapXMLCh2AttType.clear();
+
+}
+
+// -----------------------------------------------------------------------
+//  Implementations of the SAX DocumentHandler interface
+// -----------------------------------------------------------------------
+
+void SaxPhreeqcHandlers::endDocument()
+{
+}
+
+void SaxPhreeqcHandlers::endElement(const XMLCh* const uri, const XMLCh* const name, const XMLCh* const qname)
+{
+  switch (this->mapXMLCh2Type[name])
+    {
+	case typeSOLUTION:
+		// solution is finished now copy into solutions array
+		{
+			int n;
+			// copy vector of conc's to solution
+			this->solution_ptr->totals = (struct conc*) PHRQ_realloc(this->solution_ptr->totals, (size_t) (this->totals.size() + 1) * sizeof(struct conc));
+			std::copy(this->totals.begin(), this->totals.end(), this->solution_ptr->totals);
+			this->solution_ptr->totals[this->totals.size()].description=NULL;
+			this->totals.clear();
+			assert(this->totals.size() == 0);
+
+			// copy vector of master_activities's to solution
+			this->solution_ptr->master_activity = (struct master_activity *) free_check_null(this->solution_ptr->master_activity);
+			if (this->acts.size() > 0) {
+				this->solution_ptr->master_activity = (struct master_activity *) PHRQ_realloc(this->solution_ptr->master_activity, (size_t) (this->acts.size()) * sizeof(struct master_activity));
+				std::copy(this->acts.begin(), this->acts.end(), this->solution_ptr->master_activity);
+			}
+			this->solution_ptr->count_master_activity = this->acts.size();
+			this->acts.clear();
+			assert(this->acts.size() == 0);
+
+			// copy vector of s_gamma's to solution
+			this->solution_ptr->species_gamma = (struct master_activity *) free_check_null(this->solution_ptr->species_gamma);
+			if (this->s_gammas.size() > 0) {
+				this->solution_ptr->species_gamma = (struct master_activity *) PHRQ_realloc(this->solution_ptr->species_gamma, (size_t) (this->s_gammas.size()) * sizeof(struct master_activity));
+				std::copy(this->s_gammas.begin(), this->s_gammas.end(), this->solution_ptr->species_gamma);
+			}
+			this->solution_ptr->count_species_gamma = this->s_gammas.size();
+			this->s_gammas.clear();
+			assert(this->s_gammas.size() == 0);
+
+			// copy vector of isotopes's to solution
+			this->solution_ptr->isotopes = (struct isotope *) free_check_null(this->solution_ptr->isotopes);
+			if (this->isotopes.size() > 0) {
+				this->solution_ptr->isotopes = (struct isotope *) PHRQ_realloc(this->solution_ptr->isotopes, (size_t) (this->isotopes.size()) * sizeof(struct isotope));
+				std::copy(this->isotopes.begin(), this->isotopes.end(), this->solution_ptr->isotopes);
+			}
+			this->solution_ptr->count_isotopes = this->isotopes.size();
+			this->isotopes.clear();
+			assert(this->isotopes.size() == 0);
+
+
+			// store solution for now
+			if (solution_bsearch(this->solution_ptr->n_user, &n, FALSE) != NULL) {
+				solution_free(solution[n]);
+				solution[n] = this->solution_ptr;
+			} else {
+				n = count_solution++;
+				if (count_solution >= max_solution)
+				{
+					space ((void **) &(solution), count_solution, &max_solution, sizeof (struct solution *) );
+				}
+				solution[n] = this->solution_ptr;
+			}
+			this->solution_ptr = NULL;
+		}
+		break;
+    default:
+      break;
+    }
+}
+
+void SaxPhreeqcHandlers::characters(const XMLCh* const chars, const unsigned int length)
+{
+  // skip whitespace
+
+	//XMLCh* pChar = (XMLCh*)chars;
+	//while(pChar && iswspace(*pChar)) ++pChar;
+	//if (*pChar)
+	// {
+/*
+    switch(this->eltType)
+	{
+		case typeSOLN_MASTER_ACTIVITY:
+			//xns::BaseRefVectorOf<XMLCh> *arg = xns::XMLString::tokenizeString(chars);
+			for ( i = 0; i < arg->size() - 1; i+=2 ) {
+				struct master_activity *ma = new master_activity();
+				ma->description = XMLCh_hsave( arg->elementAt(i), true);
+				ma->la = XMLCh2Double( arg->elementAt(i + 1));
+				this->acts.push_back(*ma);
+			}
+			//struct master_activity *ma = new master_activity();
+			//ma->description = NULL;
+			//this->acts.push_back(*ma);
+			break;
+	}
+	*/
+
+}
+
+void SaxPhreeqcHandlers::ignorableWhitespace(const XMLCh* const chars, const unsigned int length)
+{
+}
+
+void SaxPhreeqcHandlers::processingInstruction(const XMLCh* const target, const XMLCh* const data)
+{
+}
+
+void SaxPhreeqcHandlers::startDocument()
+{
+}
+
+void SaxPhreeqcHandlers::startElement(const XMLCh* const uri, const XMLCh* const name, const XMLCh* const qname, const xns::Attributes& attributes)
+{
+	//const char ERR_MSG[] = "Unpacking solution message: %s, element not found\n";
+  char *string;
+
+  int i;
+
+  string = xns::XMLString::transcode(name);
+  this->eltType = this->mapXMLCh2Type[name];
+  xns::XMLString::release(&string);
+  switch (this->eltType)
+    {
+    case typePHAST_STATE:
+		XMLCh *x;
+		x = xns::XMLString::transcode("nx");
+		i = XMLCh2Int(attributes.getValue(x));
+		xns::XMLString::release(&x);
+		break;
+    case typeSOLUTION:
+      assert(this->solution_ptr == NULL);
+      assert(this->totals.size() == 0);
+      assert(this->acts.size() == 0);
+      
+      // allocate space for solution
+      this->solution_ptr = solution_alloc();
+      
+      // process attributes for solution
+	  processSolutionAttributes(attributes);
+	  break;
+    case typeSOLN_PE:
+		assert(this->solution_ptr->pe != NULL);
+		// store pe, no need to clean up at end of solution
+		if ((attributes.getLength() >= 1) && (this->mapXMLCh2AttType[attributes.getLocalName(0)] == attSOLN_PE_name)){
+			string = xns::XMLString::transcode(attributes.getValue((unsigned int) 0));
+			pe_data_store(&(this->solution_ptr->pe), string);
+			xns::XMLString::release(&string);
+		} else {
+			++input_error;
+			sprintf(error_string, "No attribute data for SOLN_PE.\n");
+			error_msg(error_string, CONTINUE);
+		}
+		break;
+    case typeSOLN_TOTAL:
+		{
+			// store in c, push_back on totals
+			// need to copy and clean up at end of </solution>
+			struct conc c;
+			processSolutionTotalAttributes(attributes, &c);
+			this->totals.push_back(c);
+		}
+		break;  
+    case typeSOLN_MASTER_ACTIVITY:
+		{
+			// store in ma, push_back on acts
+			// need to copy and clean up at end of </solution>
+			struct master_activity ma;
+			processMasterActivityAttributes(attributes, &ma);
+			this->acts.push_back(ma);
+			//processMasterActivityAttributes(attributes, &this->acts);
+		}
+		break;
+    case typeSOLN_SPECIES_GAMMA:
+		{
+			// store in ma, push_back on s_gammas
+			// need to copy and clean up at end of </solution>
+			struct master_activity ma;
+			processMasterActivityAttributes(attributes, &ma);
+			this->s_gammas.push_back(ma);
+		}
+		break;
+    case typeSOLN_ISOTOPE:
+		{
+			// store in iso, push_back on isotopes
+			// need to copy and clean up at end of </solution>
+			struct isotope iso;
+			processIsotopeAttributes(attributes, &iso);
+			this->isotopes.push_back(iso);
+		}
+		break;  
+
+    default:
+      break;
+    }
+}
+int SaxPhreeqcHandlers::processSolutionAttributes(const xns::Attributes& attributes)
+{
+	const char ERR_MSG[] = "Unpacking solution attributes: %s, attribute not found\n";	
+	unsigned int i;
+	char *string;
+	attributeType attType;
+	assert(this->eltType == typeSOLUTION);
+	assert(this->solution_ptr != NULL);
+
+	// Get attribute name, map to attribute type, process
+
+	for (i = 0; i < attributes.getLength(); i++) {
+		attType = this->mapXMLCh2AttType[attributes.getLocalName(i)];
+		switch (attType) {
+		case attSOLN_new_def:
+			this->solution_ptr->new_def = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attSOLN_n_user:
+			this->solution_ptr->n_user = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attSOLN_n_user_end:
+			this->solution_ptr->n_user_end = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attSOLN_description:
+			this->solution_ptr->description = XMLCh2String(attributes.getValue(i));
+			break;
+		case attSOLN_tc:
+			this->solution_ptr->tc = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_ph:
+			this->solution_ptr->ph = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_solution_pe:
+			this->solution_ptr->solution_pe = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_mu:
+			this->solution_ptr->mu = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_ah2o:
+			this->solution_ptr->ah2o = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_density:
+			this->solution_ptr->density = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_total_h:
+			this->solution_ptr->total_h = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_total_o:
+			this->solution_ptr->total_o = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_cb:
+			this->solution_ptr->cb = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_mass_water:
+			this->solution_ptr->mass_water = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attSOLN_total_alkalinity:
+			this->solution_ptr->total_alkalinity = XMLCh2Double(attributes.getValue(i));
+			break;
+			//case attSOLN_total_co2:
+			//this->solution_ptr->total_co2 = XMLCh2Double(attributes.getValue(i));
+			//break;
+		case attSOLN_units:
+			this->solution_ptr->units = XMLCh_hsave(attributes.getValue(i), TRUE);
+			break;
+		case attSOLN_default_pe:
+			this->solution_ptr->default_pe = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attSOLN_count_master_activity:
+			this->solution_ptr->count_master_activity = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attSOLN_count_isotopes:
+			this->solution_ptr->count_isotopes = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attSOLN_count_species_gamma:
+			this->solution_ptr->count_species_gamma = XMLCh2Int(attributes.getValue(i));
+			break;
+		default:
+			++input_error;
+			string = xns::XMLString::transcode(attributes.getLocalName(i));
+			sprintf(error_string, ERR_MSG, string);
+			error_msg(error_string, CONTINUE);
+			xns::XMLString::release(&string);
+			break;
+		}
+	}
+	return 0;
+}
+int SaxPhreeqcHandlers::processSolutionTotalAttributes(const xns::Attributes& attributes, struct conc *c)
+{
+	const char ERR_MSG[] = "Unpacking solution totals attributes: %s, attribute not found\n";	
+	unsigned int i;
+	char *string;
+	conc_init(c);
+	attributeType attType;
+	assert(this->eltType == typeSOLN_TOTAL);
+
+
+	// Get attribute name, map to attribute type, process
+
+	for (i = 0; i < attributes.getLength(); i++) {
+		attType = this->mapXMLCh2AttType[attributes.getLocalName(i)];
+		switch (attType) {
+		case attCONC_description:
+			c->description = XMLCh_hsave(attributes.getValue(i), TRUE);
+			break;
+		case attCONC_moles:
+			c->moles = XMLCh2Double(attributes.getValue(i));
+			break;
+		case attCONC_input_conc:
+			c->input_conc = XMLCh2Double(attributes.getValue(i));
+			break;		
+		case attCONC_units:
+			c->units = XMLCh_hsave(attributes.getValue(i), TRUE);
+			break;	
+		case attCONC_equation_name:
+			c->equation_name = XMLCh_hsave(attributes.getValue(i), TRUE);
+			c->phase = NULL;
+			break;
+		case attCONC_phase_si:
+			c->phase_si = XMLCh2Double(attributes.getValue(i));
+			break;		
+		case attCONC_n_pe:
+			c->n_pe = XMLCh2Int(attributes.getValue(i));
+			break;
+		case attCONC_as:
+			c->as = XMLCh_hsave(attributes.getValue(i), TRUE);
+			break;
+		case attCONC_gfw:
+			c->gfw = XMLCh2Double(attributes.getValue(i));
+			break;		
+	
+		default:
+			++input_error;
+			string = xns::XMLString::transcode(attributes.getLocalName(i));
+			sprintf(error_string, ERR_MSG, string);
+			error_msg(error_string, CONTINUE);
+			xns::XMLString::release(&string);
+			break;
+		}
+	}
+	return(OK);
+}
+int SaxPhreeqcHandlers::processMasterActivityAttributes(const xns::Attributes& attributes, struct master_activity *ma)
+//int SaxPhreeqcHandlers::processMasterActivityAttributes(const xns::Attributes& attributes, std::vector<struct master_activity> *v)
+{
+	int i;
+	char *string;
+	const char ERR_MSG[] = "Unpacking master activity attributes: %s, attribute not found\n";	
+	ma->description = NULL;
+	ma->la = 0.0;
+	attributeType attType;
+	for (i = 0; i < (int) attributes.getLength(); i++) {
+		attType = this->mapXMLCh2AttType[attributes.getLocalName(i)];
+
+		switch (attType) {
+
+			case attM_A_description:
+				ma->description = XMLCh_hsave(attributes.getValue(i), TRUE);
+				break;
+			case attM_A_la:
+				ma->la = XMLCh2Double(attributes.getValue(i));
+				break;
+			/*
+			case attM_A_list:
+				{
+					struct master_activity ma;
+					xns::BaseRefVectorOf<XMLCh> *arg = xns::XMLString::tokenizeString(attributes.getValue((unsigned int) 0));
+				
+					for ( i = 0; i < arg->size(); i+=2 ) {
+						ma.description = XMLCh_hsave( arg->elementAt(i), TRUE);
+						if (strcmp(ma.description, "null") == 0) {
+								ma.description = NULL;
+						}
+						ma.la = XMLCh2Double( arg->elementAt(i+1));
+						//this->acts.push_back(ma);
+						(*v).push_back(ma);
+					}
+				}
+				break;
+			*/
+			default:
+				++input_error;
+				string = xns::XMLString::transcode(attributes.getLocalName(i));
+				sprintf(error_string, ERR_MSG, string);
+				error_msg(error_string, CONTINUE);
+				xns::XMLString::release(&string);
+				break;
+		}	
+	}
+	return (OK);
+}
+int SaxPhreeqcHandlers::processIsotopeAttributes(const xns::Attributes& attributes, struct isotope *iso)
+{
+	int i;
+	char *string;
+	const char ERR_MSG[] = "Unpacking isotope attributes: %s, attribute not found\n";	
+
+	iso->primary = iso->master = NULL;
+	iso->elt_name = iso->isotope_name = NULL;
+	attributeType attType;
+	for (i = 0; i < (int) attributes.getLength(); i++) {
+		attType = this->mapXMLCh2AttType[attributes.getLocalName(i)];
+		switch (attType) {
+			case attISO_isotope_number:
+				iso->isotope_number = XMLCh2Int(attributes.getValue(i));
+				break;
+			case attISO_elt_name:
+				iso->elt_name = XMLCh_hsave(attributes.getValue(i), TRUE);
+				break;
+			case attISO_isotope_name:
+				iso->isotope_name = XMLCh_hsave(attributes.getValue(i), TRUE);
+				break;					
+			case attISO_total:
+				iso->total = XMLCh2Double(attributes.getValue(i));
+				break;
+			case attISO_ratio:
+				iso->ratio = XMLCh2Double(attributes.getValue(i));
+				break;
+			case attISO_ratio_uncertainty:
+				iso->ratio_uncertainty = XMLCh2Double(attributes.getValue(i));
+				break;
+			case attISO_coef:
+				iso->coef = XMLCh2Double(attributes.getValue(i));
+				break;
+
+			default:
+				++input_error;
+				string = xns::XMLString::transcode(attributes.getLocalName(i));
+				sprintf(error_string, ERR_MSG, string);
+				error_msg(error_string, CONTINUE);		
+				xns::XMLString::release(&string);
+				break;
+		}	
+	}
+	return (OK);
+}
+

SAXPhreeqc.h

@@ -0,0 +1,20 @@
+#ifndef _INC_SAXPHREEQC_H
+#define _INC_SAXPHREEQC_H
+
+#if defined(__cplusplus) | defined(_CPP)
+extern "C" {
+#endif
+
+void  SAX_StartSystem    ();
+int   SAX_AddSolution    (struct solution* solution_ptr);
+void  SAX_EndSystem      ();
+int   SAX_GetXMLLength   ();
+const char* SAX_GetXMLStr      ();
+int   SAX_UnpackSolutions(void* pvBuffer, int buf_size);
+
+
+#if defined(__cplusplus) | defined(_CPP)
+}
+#endif
+
+#endif

SSassemblage.cxx

@@ -0,0 +1,171 @@
+// SSassemblage.cxx: implementation of the cxxSSassemblage class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "SSassemblage.h"
+#include "SSassemblageSS.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxSSassemblage::cxxSSassemblage()
+        //
+        // default constructor for cxxSSassemblage 
+        //
+: cxxNumKeyword()
+{
+}
+
+cxxSSassemblage::cxxSSassemblage(struct s_s_assemblage *s_s_assemblage_ptr)
+        //
+        // constructor for cxxSSassemblage from struct SSassemblage
+        //
+: 
+cxxNumKeyword()
+{
+        int i;
+        this->set_description(s_s_assemblage_ptr->description);
+        n_user                       = s_s_assemblage_ptr->n_user;        
+        n_user_end                   = s_s_assemblage_ptr->n_user_end;  
+        for (i = 0; i < s_s_assemblage_ptr->count_s_s; i++) {
+                cxxSSassemblageSS ssSS(&(s_s_assemblage_ptr->s_s[i]));
+                ssAssemblageSSs.push_back(ssSS);
+        }
+}
+
+cxxSSassemblage::~cxxSSassemblage()
+{
+}
+
+struct s_s_assemblage *cxxSSassemblage::cxxSSassemblage2s_s_assemblage()
+        //
+        // Builds a s_s_assemblage structure from instance of cxxSSassemblage 
+        //
+{
+        struct s_s_assemblage *s_s_assemblage_ptr = s_s_assemblage_alloc();
+        
+        s_s_assemblage_ptr->description                 = this->get_description();  
+        s_s_assemblage_ptr->n_user                      = this->n_user;               
+        s_s_assemblage_ptr->n_user_end                  = this->n_user_end;           
+        s_s_assemblage_ptr->new_def                     = FALSE;                    
+        s_s_assemblage_ptr->count_s_s                   = this->ssAssemblageSSs.size();
+        s_s_assemblage_ptr->s_s                         = cxxSSassemblageSS::cxxSSassemblageSS2s_s(this->ssAssemblageSSs);
+        return(s_s_assemblage_ptr);
+}
+
+#ifdef SKIP
+void cxxSSassemblage::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing SSassemblage message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // SSassemblage element and attributes
+        s_oss << indent0;
+        s_oss << "<EQUILIBRIUM_PHASES " << std::endl;
+
+        // eltList
+        this->eltList.dump_xml(s_oss, indent + 1);
+
+        // ssAssemblageSSs
+        s_oss << indent1;
+        s_oss << "<pure_phases " << std::endl;
+        for (std::list<cxxSSassemblageSS>::const_iterator it = ssAssemblageSSs.begin(); it != ssAssemblageSSs.end(); ++it) {
+                it->dump_xml(s_oss, indent + 2);
+        }
+}
+#endif
+void cxxSSassemblage::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing SSassemblage message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // SSassemblage element and attributes
+        s_oss << indent0;
+        s_oss << "SOLID_SOLUTIONS_RAW       " << this->n_user  << " " << this->description << std::endl;
+
+        // ssAssemblageSSs
+        for (std::list<cxxSSassemblageSS>::const_iterator it = ssAssemblageSSs.begin(); it != ssAssemblageSSs.end(); ++it) {
+                s_oss << indent1;
+                s_oss << "-solid_solution" << std::endl;
+                it->dump_raw(s_oss, indent + 2);
+        }
+}
+
+void cxxSSassemblage::read_raw(CParser& parser)
+{
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(10);
+                 vopts.push_back("solid_solution");                  // 0
+        }                                                      
+                                                               
+        std::istream::pos_type ptr;                            
+        std::istream::pos_type next_char;                      
+        std::string token;                                     
+        int opt_save;
+        bool useLastLine(false);
+
+        // Read SSassemblage number and description
+        this->read_number_description(parser);
+
+        opt_save = CParser::OPT_ERROR;
+
+        for (;;)
+        {
+                int opt;
+                if (useLastLine == false) {
+                        opt = parser.get_option(vopts, next_char);
+                } else {
+                        opt = parser.getOptionFromLastLine(vopts, next_char);
+                }
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_EOF;
+                        parser.error_msg("Unknown input in EQUILIBRIUM_PHASES_RAW keyword.", CParser::OT_CONTINUE);
+                        parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        useLastLine = false;
+                        break;
+
+                case 0: // solid_solution
+                        {
+                                cxxSSassemblageSS ssSS;
+                                ssSS.read_raw(parser);
+                                this->ssAssemblageSSs.push_back(ssSS);
+                        }
+                        useLastLine = true;
+                        break;
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+}

SSassemblage.h

@@ -0,0 +1,42 @@
+#if !defined(SSASSEMBLAGE_H_INCLUDED)
+#define SSASSEMBLAGE_H_INCLUDED
+
+#include "NumKeyword.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+#include "SSassemblageSS.h"
+
+class cxxSSassemblage : public cxxNumKeyword
+{
+
+public:
+        cxxSSassemblage();
+        cxxSSassemblage(struct s_s_assemblage *);
+        ~cxxSSassemblage();
+
+        struct s_s_assemblage *cxxSSassemblage2s_s_assemblage();
+
+        struct s_s *cxxSSassemblageComp2s_s();
+
+        //void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+        std::list<cxxSSassemblageSS> ssAssemblageSSs;
+
+public:
+        //static std::map<int, cxxSSassemblage>& map;
+
+};
+
+#endif // !defined(SSASSEMBLAGE_H_INCLUDED)

SSassemblageSS.cxx

@@ -0,0 +1,443 @@
+// SSassemblageSS.cxx: implementation of the cxxSSassemblageSS class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)   // disable truncation warning (Only used by debugger)
+#endif
+
+#include "Utils.h"   // define first
+#include "SSassemblageSS.h"
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include "phqalloc.h"
+#include "phrqproto.h"
+#include <cassert>     // assert
+#include <algorithm>   // std::sort 
+
+//////////////////////////////////////////////////////////////////////
+// Construction/Destruction
+//////////////////////////////////////////////////////////////////////
+
+cxxSSassemblageSS::cxxSSassemblageSS()
+        //
+        // default constructor for cxxSSassemblageSS 
+        //
+{
+        name                           = NULL;
+        //total_moles                    = 0;
+        a0                             = 0;
+        a1                             = 0;
+        ag0                            = 0;
+        ag1                            = 0;
+        miscibility                    = false;
+        //spinodal                       = false;
+        //tk                             = 25.;
+        xb1                            = 0;
+        xb2                            = 0;
+        //SS_PARAMETER_TYPE type         = SS_PARM_NONE;
+        //double p[4];
+}
+
+cxxSSassemblageSS::cxxSSassemblageSS(struct s_s *s_s_ptr)
+        //
+        // constructor for cxxSSassemblageSS from struct s_s
+        //
+
+{
+        name                                       = s_s_ptr->name;                                  
+        //total_moles                              = s_s_ptr->total_moles;                            
+        a0                                         = s_s_ptr->a0;                                     
+        a1                                         = s_s_ptr->a1;                                     
+        ag0                                        = s_s_ptr->ag0;                                    
+        ag1                                        = s_s_ptr->ag1;                                    
+        miscibility                                = (s_s_ptr->miscibility == TRUE);                  
+        //spinodal                                   = (s_s_ptr->spinodal == TRUE);                     
+        //tk                                         = s_s_ptr->tk;
+        xb1                                         = s_s_ptr->xb1;
+        xb2                                        = s_s_ptr->xb2;
+        //type                                     = s_s_ptr->input_case;                            
+        /*
+        for (i = 0; i < 4; i++) {
+                p[i]                               = s_s_ptr->p[i];
+        }
+        */
+        int i;
+        for (i = 0; i < s_s_ptr->count_comps; i++) {
+                comps[s_s_ptr->comps[i].name]      = s_s_ptr->comps[i].moles;
+        }
+}
+
+cxxSSassemblageSS::~cxxSSassemblageSS()
+{
+}
+
+struct s_s *cxxSSassemblageSS::cxxSSassemblageSS2s_s(std::list<cxxSSassemblageSS>& el)
+        //
+        // Builds s_s structure from of cxxSSassemblageSS 
+        //
+{
+
+        // 
+        //  generate s_s structures
+        //
+        struct s_s *s_s_ptr = (struct s_s *) PHRQ_malloc((size_t) (el.size() * sizeof(struct s_s)));
+        if (s_s_ptr == NULL) malloc_error();
+        int j = 0;
+        for (std::list<cxxSSassemblageSS>::iterator it = el.begin(); it != el.end(); ++it) {
+                s_s_ptr[j].name                                        = it->name;
+                //s_s_ptr[j].total_moles                                 = it->total_moles;
+                s_s_ptr[j].total_moles                                 = 0;
+                s_s_ptr[j].dn                                          = 0;
+                s_s_ptr[j].a0                                          = it->a0;
+                s_s_ptr[j].a1                                          = it->a1;
+                s_s_ptr[j].ag0                                         = it->ag0;
+                s_s_ptr[j].ag1                                         = it->ag1;
+                //s_s_ptr[j].ag0                                         = 0;
+                //s_s_ptr[j].ag1                                         = 0;
+                s_s_ptr[j].s_s_in                                      = TRUE;
+                s_s_ptr[j].miscibility                                 = it->miscibility;
+                //s_s_ptr[j].spinodal                                    = it->spinodal;
+		s_s_ptr[j].spinodal                                    = FALSE;
+                //s_s_ptr[j].tk                                          = it->tk;
+		s_s_ptr[j].tk                                          = 273.15;
+                s_s_ptr[j].xb1                                         = it->xb1;
+                s_s_ptr[j].xb2                                         = it->xb2;
+                s_s_ptr[j].input_case                                  = 0;
+                s_s_ptr[j].p[0]                                        = 0;
+                s_s_ptr[j].p[1]                                        = 0;
+                s_s_ptr[j].p[2]                                        = 0;
+                s_s_ptr[j].p[3]                                        = 0;
+                // 
+                //  generate s_s_comp structures
+                //
+                s_s_ptr[j].count_comps = it->comps.size();
+                s_s_ptr[j].comps = NULL;
+                if (it->comps.size() > 0) {
+                        int i = 0;
+                        int n;
+                        struct s_s_comp *s_s_comp_ptr = (struct s_s_comp *) PHRQ_malloc((size_t) (it->comps.size() * sizeof(struct s_s_comp)));
+                        if (s_s_comp_ptr == NULL) malloc_error();
+                        for (cxxNameDouble::iterator itc = it->comps.begin(); itc != it->comps.end(); ++ itc) {
+                                s_s_comp_ptr[i].name                  =  itc->first;
+                                s_s_comp_ptr[i].phase                 =  phase_bsearch(itc->first, &n, TRUE);
+                                s_s_comp_ptr[i].initial_moles         =  0;
+                                s_s_comp_ptr[i].moles                 =  itc->second;
+                                s_s_comp_ptr[i].init_moles            =  0;
+                                s_s_comp_ptr[i].delta                 =  0;
+                                s_s_comp_ptr[i].fraction_x            =  0;
+                                s_s_comp_ptr[i].log10_lambda          =  0;
+                                s_s_comp_ptr[i].log10_fraction_x      =  0;
+                                s_s_comp_ptr[i].dn                    =  0;
+                                s_s_comp_ptr[i].dnc                   =  0;
+                                s_s_comp_ptr[i].dnb                   =  0;
+                                i++;
+                        }
+                        s_s_ptr[j].comps = s_s_comp_ptr;
+                }
+                j++;
+        }
+        return(s_s_ptr);
+}
+
+#ifdef SKIP
+void cxxSSassemblageSS::dump_xml(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing s_s message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0(""), indent1(""), indent2("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+        for(i = 0; i < indent + 1; ++i) indent1.append(Utilities::INDENT);
+        for(i = 0; i < indent + 2; ++i) indent2.append(Utilities::INDENT);
+
+        // S_S element and attributes
+
+        s_oss << indent0 << "name=\"" << this->name << "\"" << std::endl;
+        s_oss << indent0 << "add_formula=\"" << this->add_formula  << "\"" << std::endl;
+        s_oss << indent0 << "si=\"" << this->si     << "\"" << std::endl;
+        s_oss << indent0 << "moles=\"" << this->moles << "\"" << std::endl;
+        s_oss << indent0 << "delta=\"" << this->delta << "\"" << std::endl;
+        s_oss << indent0 << "initial_moles=\"" << this->initial_moles << "\"" << std::endl;
+        s_oss << indent0 << "dissolve_only=\"" << this->dissolve_only  << "\"" << std::endl;
+
+}
+#endif
+void cxxSSassemblageSS::dump_raw(std::ostream& s_oss, unsigned int indent)const
+{
+        //const char    ERR_MESSAGE[] = "Packing s_s message: %s, element not found\n";
+        unsigned int i;
+        s_oss.precision(DBL_DIG - 1);
+        std::string indent0("");
+        for(i = 0; i < indent; ++i) indent0.append(Utilities::INDENT);
+
+        // S_S element and attributes
+
+        s_oss << indent0 << "-name                  " << this->name << std::endl;
+        //s_oss << indent0 << "-total_moles           " << this->total_moles    << std::endl;
+        s_oss << indent0 << "-a0                    " << this->a0 << std::endl;
+        s_oss << indent0 << "-a1                    " << this->a1 << std::endl;
+        s_oss << indent0 << "-ag0                   " << this->ag0 << std::endl;
+        s_oss << indent0 << "-ag1                   " << this->ag1 << std::endl;
+        s_oss << indent0 << "-miscibility           " << this->miscibility << std::endl;
+        //s_oss << indent0 << "-spinodal              " << this->spinodal << std::endl;
+        //s_oss << indent0 << "-tk                    " << this->tk << std::endl;
+        s_oss << indent0 << "-xb1                   " << this->xb1 << std::endl;
+        s_oss << indent0 << "-xb2                   " << this->xb2 << std::endl;
+        s_oss << indent0 << "-component             " << std::endl;
+        this->comps.dump_raw(s_oss, indent + 1);
+}
+
+void cxxSSassemblageSS::read_raw(CParser& parser)
+{
+        std::string str;
+        
+        static std::vector<std::string> vopts;
+        if (vopts.empty()) {
+                vopts.reserve(10);
+                vopts.push_back("name");                  // 0                                   
+                vopts.push_back("total_moles");           // 1   
+                vopts.push_back("a0");                    // 2   
+                vopts.push_back("a1");                    // 3
+                vopts.push_back("components");            // 4
+                vopts.push_back("miscibility");           // 5
+                vopts.push_back("spinodal");              // 6
+                vopts.push_back("tk");                    // 7
+                vopts.push_back("xb1");                   // 8
+                vopts.push_back("xb2");                   // 9
+                vopts.push_back("ag0");                   // 10
+                vopts.push_back("ag1");                   // 11
+        }
+
+        std::istream::pos_type ptr;
+        std::istream::pos_type next_char;
+        std::string token;
+        int opt_save;
+
+        opt_save = CParser::OPT_ERROR;
+        bool name_defined(false); 
+        //bool total_moles_defined(false);
+        bool a0_defined(false); 
+        bool a1_defined(false); 
+        bool ag0_defined(false); 
+        bool ag1_defined(false);
+        bool miscibility_defined(false); 
+        //bool spinodal_defined(false); 
+        //bool tk_defined(false); 
+        bool xb1_defined(false); 
+        bool xb2_defined(false); 
+
+        for (;;)
+        {
+                int opt = parser.get_option(vopts, next_char);
+                if (opt == CParser::OPT_DEFAULT)
+                {
+                        opt = opt_save;
+                }
+
+                switch (opt)
+                {
+                case CParser::OPT_EOF:
+                        break;
+                case CParser::OPT_KEYWORD:
+                        break;
+                case CParser::OPT_DEFAULT:
+                case CParser::OPT_ERROR:
+                        opt = CParser::OPT_KEYWORD;
+                        // Allow return to Exchange for more processing
+                        //parser.error_msg("Unknown input in S_S read.", CParser::OT_CONTINUE);
+                        //parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
+                        break;
+
+                case 0: // name
+                        if (!(parser.get_iss() >> str))
+                        {
+                                this->name = NULL;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected string value for name.", CParser::OT_CONTINUE);
+                        } else {
+                                this->name = string_hsave(str.c_str());
+                        }
+                        name_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 1: // total_moles
+                        /*
+                        if (!(parser.get_iss() >> this->total_moles))
+                        {
+                                this->total_moles = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for total_moles.", CParser::OT_CONTINUE);
+                        }
+                        total_moles_defined = true;
+                        */
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 2: // a0
+                        if (!(parser.get_iss() >> this->a0))
+                        {
+                                this->a0 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for a0.", CParser::OT_CONTINUE);
+                        }
+                        a0_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 3: // a1
+                        if (!(parser.get_iss() >> this->a1))
+                        {
+                                this->a1 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for a1.", CParser::OT_CONTINUE);
+                        }
+                        a1_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 4: // components
+                        if ( this->comps.read_raw(parser, next_char) != CParser::PARSER_OK) {
+                                parser.incr_input_error();
+                                parser.error_msg("Expected phase name and moles for comps.", CParser::OT_CONTINUE);
+                        }                       
+                        opt_save = 4;
+                        break;
+
+                case 5: // miscibility
+                        if (!(parser.get_iss() >> this->miscibility))
+                        {
+                                this->miscibility = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected boolean value for miscibility.", CParser::OT_CONTINUE);
+                        }
+                        miscibility_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 6: // spinodal
+			/*
+                        if (!(parser.get_iss() >> this->spinodal))
+                        {
+                                this->spinodal = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected boolean value for spinodal.", CParser::OT_CONTINUE);
+                        }
+                        spinodal_defined = true;
+			*/
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 7: // tk
+			/*
+                        if (!(parser.get_iss() >> this->tk))
+                        {
+                                this->tk = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for tk.", CParser::OT_CONTINUE);
+                        }
+                        tk_defined = true;
+			*/
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 8: // xb1
+                        if (!(parser.get_iss() >> this->xb1))
+                        {
+                                this->xb1 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for xb1.", CParser::OT_CONTINUE);
+                        }
+                        xb1_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 9: // xb2
+                        if (!(parser.get_iss() >> this->xb2))
+                        {
+                                this->xb2 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for xb2.", CParser::OT_CONTINUE);
+                        }
+                        xb2_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 10: // ag0
+                        if (!(parser.get_iss() >> this->ag0))
+                        {
+                                this->ag0 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for ag0.", CParser::OT_CONTINUE);
+                        }
+                        ag0_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+                case 11: // ag1
+                        if (!(parser.get_iss() >> this->ag1))
+                        {
+                                this->ag1 = 0;
+                                parser.incr_input_error();
+                                parser.error_msg("Expected numeric value for ag1.", CParser::OT_CONTINUE);
+                        }
+                        ag1_defined = true;
+                        opt_save = CParser::OPT_DEFAULT;
+                        break;
+
+
+                }
+                if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) break;
+        }
+        // members that must be defined
+        if (name_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Name not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        /*
+        if (total_moles_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Total_moles not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        */
+        if (a0_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("A0 not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        if (a1_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("A1 not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        if (ag0_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Ag0 not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        if (ag1_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Ag1 not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        if (miscibility_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Miscibility not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+	/*
+        if (spinodal_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Spinodal not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        if (tk_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Tk not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+	*/
+        if (xb1_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Xb1 not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+        if (xb2_defined == false) {
+                parser.incr_input_error();
+                parser.error_msg("Xb2 not defined for SSassemblageSS input.", CParser::OT_CONTINUE);
+        }
+}
+

SSassemblageSS.h

@@ -0,0 +1,65 @@
+#if !defined(SSASSEMBLAGESS_H_INCLUDED)
+#define SSASSEMBLAGESS_H_INCLUDED
+
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxSSassemblageSS 
+{
+
+public:
+        cxxSSassemblageSS();
+        cxxSSassemblageSS(struct s_s *);
+        ~cxxSSassemblageSS();
+
+        enum SS_PARAMETER_TYPE {
+                SS_PARM_NONE                          = -1,
+                SS_PARM_A0_A1                         = 0,
+                SS_PARM_GAMMAS                        = 1,
+                SS_PARM_DIST_COEF                     = 2,
+                SS_PARM_MISCIBILITY                   = 3,
+                SS_PARM_SPINODAL                      = 4,
+                SS_PARM_CRITICAL                      = 5,
+                SS_PARM_ALYOTROPIC                    = 6,
+                SS_PARM_DIM_GUGG                      = 7,
+                SS_PARM_WALDBAUM                      = 8,
+                SS_PARM_MARGULES                      = 9
+        };
+
+        static struct s_s *cxxSSassemblageSS2s_s(std::list<cxxSSassemblageSS>& el);
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void read_raw(CParser& parser);
+
+protected:
+        char *name;
+        //std::list<cxxSSassemblageSS> ppAssemblageSS;
+	cxxNameDouble comps;
+        //double total_moles;
+        //double dn;
+        double a0, a1;
+        double ag0, ag1;
+        //bool s_s_in;
+        bool miscibility;
+        //bool spinodal;
+        //double tk;
+	double xb1, xb2;
+        //SS_PARAMETER_TYPE type;
+        //double p[4];
+
+public:
+
+};
+
+#endif // !defined(SSASSEMBLAGESS_H_INCLUDED)

SaxPhreeqcHandlers.h

@@ -0,0 +1,154 @@
+// SaxPhreeqcHandlers.h: interface for the SaxPhreeqcHandlers class.
+//
+//////////////////////////////////////////////////////////////////////
+
+#if !defined(AFX_SAXPHREEQCHANDLERS_H__4A69D5F5_2E57_4001_911D_4ABF6F2C0A0B__INCLUDED_)
+#define AFX_SAXPHREEQCHANDLERS_H__4A69D5F5_2E57_4001_911D_4ABF6F2C0A0B__INCLUDED_
+
+#if _MSC_VER > 1000
+#pragma once
+#endif // _MSC_VER > 1000
+
+#include <wchar.h>                         // iswspace sprintf
+#include <xercesc/sax2/DefaultHandler.hpp> // SAX2XMLReader
+/**
+#include <hash_map>
+**/
+#include <vector>
+#include <map>
+
+#define xns XERCES_CPP_NAMESPACE
+
+#ifdef USE_LONG_DOUBLE
+#define LDBLE long double
+#else
+#define LDBLE double
+#endif
+
+struct XMLCH_LESS : std::binary_function<const XMLCh*, const XMLCh*, bool> {
+bool operator()(const XMLCh* _X, const XMLCh* _Y) const
+{
+        return xns::XMLString::compareString( _X, _Y) < 0;}
+};
+
+#include <math.h>
+//extern "C" {
+#define EXTERNAL extern
+//#include "phqalloc.h"
+#include "global.h"
+#include "phrqproto.h"
+// int conc_init(struct conc *conc_ptr);
+//}
+
+
+class Cconc : public conc
+{
+public:
+        Cconc() { conc_init(this); }
+        ~Cconc() { ; }
+};
+
+
+class SaxPhreeqcHandlers : public xns::DefaultHandler
+{
+public:
+        SaxPhreeqcHandlers();
+        virtual ~SaxPhreeqcHandlers();
+
+    // -----------------------------------------------------------------------
+    //  Implementations of the SAX DocumentHandler interface
+    // -----------------------------------------------------------------------
+    void endDocument();
+
+        void endElement(const XMLCh* const uri, const XMLCh* const name, const XMLCh* const qname);
+
+    void characters(const XMLCh* const chars, const unsigned int length);
+
+    void ignorableWhitespace(const XMLCh* const chars, const unsigned int length);
+
+    void processingInstruction(const XMLCh* const target, const XMLCh* const data);
+
+    void startDocument();
+
+        void startElement(const XMLCh* const uri, const XMLCh* const name, const XMLCh* const qname, const xns::Attributes& attributes);
+
+        // element types
+        enum elementType
+        {
+                typeNULL,
+                typePHAST_STATE,
+                typeSYSTEM,
+                typeSOLUTION,
+                typeSOLN_PE,
+                typeSOLN_TOTAL,
+                typeSOLN_MASTER_ACTIVITY,
+                typeSOLN_ISOTOPE,
+                typeSOLN_SPECIES_GAMMA
+        } eltType;
+        // attribute types
+        enum attributeType
+        {
+                attNULL,
+                attSOLN_new_def,
+                attSOLN_n_user,
+                attSOLN_n_user_end,
+                attSOLN_description,
+                attSOLN_tc,
+                attSOLN_ph,
+                attSOLN_solution_pe,
+                attSOLN_mu,
+                attSOLN_ah2o,
+                attSOLN_density,
+                attSOLN_total_h,
+                attSOLN_total_o,
+                attSOLN_cb,
+                attSOLN_mass_water,
+                attSOLN_total_alkalinity,
+                attSOLN_total_co2,
+                attSOLN_units,
+                attSOLN_default_pe,
+                attSOLN_count_master_activity,
+                attSOLN_count_isotopes,
+                attSOLN_count_species_gamma,
+                attSOLN_PE_name,
+                attM_A_description,
+                attM_A_la,
+                attM_A_list,
+                attISO_isotope_number,
+                attISO_elt_name,
+                attISO_isotope_name,
+                attISO_total,
+                attISO_ratio,           
+                attISO_ratio_uncertainty,                       
+                attISO_x_ratio_uncertainty,                     
+                attISO_coef,    
+                attCONC_description,
+                attCONC_moles,
+                attCONC_input_conc,
+                attCONC_units,
+                attCONC_equation_name,
+                attCONC_phase_si,
+                attCONC_n_pe,
+                attCONC_as,
+                attCONC_gfw,
+        } attType;
+
+        int processSolutionAttributes(const xns::Attributes& attributes);
+        int processSolutionTotalAttributes(const xns::Attributes& attributes, struct conc *c);
+        int processMasterActivityAttributes(const xns::Attributes& attributes, struct master_activity *ma);
+        //int processMasterActivityAttributes(const xns::Attributes& attributes, std::vector<struct master_activity> *v);
+        int processIsotopeAttributes(const xns::Attributes& attributes, struct isotope *iso);
+
+protected:
+        std::vector<conc> totals;
+        std::vector<master_activity> acts, s_gammas;
+        std::vector<isotope> isotopes;
+        std::map< const XMLCh*, elementType, XMLCH_LESS > mapXMLCh2Type;
+        std::map< const XMLCh*, attributeType, XMLCH_LESS > mapXMLCh2AttType;
+        /**
+        std::hash_map<const XMLCh*, ElementType, hash<const XMLCh*>, XMLCH_EQUALS> m_hashmapXMLCh2Type;
+        **/
+        struct solution* solution_ptr;
+};
+
+#endif // !defined(AFX_SAXPHREEQCHANDLERS_H__4A69D5F5_2E57_4001_911D_4ABF6F2C0A0B__INCLUDED_)

Solution.h

@@ -0,0 +1,94 @@
+#if !defined(SOLUTION_H_INCLUDED)
+#define SOLUTION_H_INCLUDED
+
+#include "NumKeyword.h"
+#include "Isotope.h"
+#include "Conc.h"
+#include "NameDouble.h"
+#define EXTERNAL extern
+#include "global.h"
+#include <cassert> // assert
+#include <map>     // std::map
+#include <string>  // std::string
+#include <list>    // std::list
+#include <vector>  // std::vector
+
+#include "char_star.h"
+
+class cxxSolution : public cxxNumKeyword
+{
+
+public:
+        cxxSolution();
+        cxxSolution(struct solution *);
+        //cxxSolution(const cxxSolution&);
+        ~cxxSolution();
+
+        //static cxxSolution& read(CParser& parser);
+
+        double get_tc()const {return this->tc;}
+        void set_tc(double tc) {this->tc = tc;}
+
+        double get_ph()const {return this->ph;}
+        void set_ph(double pH) {this->ph = pH;}
+
+        double get_pe()const {return this->pe;}
+        void set_pe(double pe) {this->pe =pe;}
+
+        double get_mu()const {return this->mu;}
+        void set_mu(double mu) {this->pe = mu;}
+
+        double get_ah2o()const {return this->ah2o;}
+        void set_ah2o(double ah2o) {this->pe = ah2o;}
+
+        double get_total_h()const {return this->total_h;}
+        void set_total_h(double total_h) {this->pe = mu;}
+
+        double get_total_o()const {return this->total_o;}
+        void set_total_o(double total_o) {this->pe = mu;}
+
+        double get_mass_water()const {return this->mass_water;};
+        void set_mass_water(long double mass_water) {this->mass_water = mass_water;};
+
+        double get_total_alkalinity()const {return this->total_alkalinity;}
+        void set_total_alkalinity(double total_alkalinity) {this->pe = total_alkalinity;}
+
+        //char * get_pe_reaction()const {return this->pe_reaction;}
+        //void set_pe_reaction(char * pe_reaction) {this->pe_reaction = pe_reaction;}
+
+        struct solution *cxxSolution2solution();
+
+        void dump_xml(std::ostream& os, unsigned int indent = 0)const;
+
+        void cxxSolution::dump_raw(std::ostream& s_oss, unsigned int indent)const;
+
+        void cxxSolution::read_raw(CParser& parser);
+
+
+protected:
+        double tc;
+        double ph;
+        double pe;
+        double mu;
+        double ah2o;
+        double total_h;
+        double total_o;
+        double cb;
+        double mass_water;
+        double total_alkalinity;
+        // maps element name to moles
+        //std::map <char *, double, CHARSTAR_LESS> totals; 
+        cxxNameDouble totals;
+        std::list<cxxIsotope> isotopes;
+        // maps master species name log activity
+        //std::map <char *, double> master_activity;
+        cxxNameDouble master_activity;
+        // maps species name to Pitzer activty coefficient 
+        //std::map <char *, double> species_gamma;
+        cxxNameDouble species_gamma;
+public:
+        //static std::map<int, cxxSolution>& map;
+
+};
+
+#endif // !defined(SOLUTION_H_INCLUDED)

Sun/examples/ex1.out

@@ -0,0 +1,325 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex1
+  Output file: ex1.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 1.--Add uranium and speciate seawater.
+	SOLUTION 1  SEAWATER FROM NORDSTROM ET AL. (1979)
+	        units   ppm
+	        pH      8.22
+	        pe      8.451
+	        density 1.023
+	        temp    25.0
+	        redox   O(0)/O(-2)
+	        Ca              412.3
+	        Mg              1291.8
+	        Na              10768.0
+	        K               399.1
+	        Fe              0.002
+	        Mn              0.0002  pe
+	        Si              4.28
+	        Cl              19353.0
+	        Alkalinity      141.682 as HCO3
+	        S(6)            2712.0
+	        N(5)            0.29    gfw   62.0
+	        N(-3)           0.03    as    NH4
+	        U               3.3     ppb   N(5)/N(-3)
+	        O(0)            1.0     O2(g) -0.7
+	SOLUTION_MASTER_SPECIES
+	        U       U+4     0.0     238.0290     238.0290
+	        U(4)    U+4     0.0     238.0290
+	        U(5)    UO2+    0.0     238.0290
+	        U(6)    UO2+2   0.0     238.0290
+	SOLUTION_SPECIES
+	        U+4 = U+4
+	                log_k          0.0
+	        U+4 + 4 H2O = U(OH)4 + 4 H+
+	                log_k          -8.538
+	                delta_h        24.760 kcal
+	        U+4 + 5 H2O = U(OH)5- + 5 H+
+	                log_k          -13.147
+	                delta_h        27.580 kcal
+	        U+4 + 2 H2O = UO2+ + 4 H+ + e-
+	                log_k          -6.432
+	                delta_h        31.130 kcal
+	        U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
+	                log_k          -9.217
+	                delta_h        34.430 kcal
+	        UO2+2 + H2O = UO2OH+ + H+
+	                log_k          -5.782
+	                delta_h        11.015 kcal
+	        2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
+	                log_k          -5.626
+	                delta_h        -36.04 kcal
+	        3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
+	                log_k          -15.641
+	                delta_h        -44.27 kcal
+	        UO2+2 + CO3-2 = UO2CO3
+	                log_k          10.064
+	                delta_h        0.84 kcal
+	        UO2+2 + 2CO3-2 = UO2(CO3)2-2
+	                log_k          16.977
+	                delta_h        3.48 kcal
+	        UO2+2 + 3CO3-2 = UO2(CO3)3-4
+	                log_k          21.397
+	                delta_h        -8.78 kcal
+	PHASES
+	        Uraninite
+	        UO2 + 4 H+ = U+4 + 2 H2O
+	        log_k          -3.490
+	        delta_h        -18.630 kcal
+	END
+-----
+TITLE
+-----
+
+ Example 1.--Add uranium and speciate seawater.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	SEAWATER FROM NORDSTROM ET AL. (1979)
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Alkalinity        2.406e-03   2.406e-03
+	Ca                1.066e-02   1.066e-02
+	Cl                5.657e-01   5.657e-01
+	Fe                3.711e-08   3.711e-08
+	K                 1.058e-02   1.058e-02
+	Mg                5.507e-02   5.507e-02
+	Mn                3.773e-09   3.773e-09
+	N(-3)             1.724e-06   1.724e-06
+	N(5)              4.847e-06   4.847e-06
+	Na                4.854e-01   4.854e-01
+	O(0)              3.746e-04   3.746e-04  Equilibrium with O2(g)
+	S(6)              2.926e-02   2.926e-02
+	Si                7.382e-05   7.382e-05
+	U                 1.437e-08   1.437e-08
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   8.220    
+                                       pe  =   8.451    
+                        Activity of water  =   0.981
+                           Ionic strength  =   6.748e-01
+                       Mass of water (kg)  =   1.000e+00
+                    Total carbon (mol/kg)  =   2.180e-03
+                       Total CO2 (mol/kg)  =   2.180e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   7.936e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+                               Iterations  =   7
+                                  Total H  = 1.110147e+02
+                                  Total O  = 5.563047e+01
+
+---------------------------------Redox couples---------------------------------
+
+	Redox couple             pe  Eh (volts)
+
+	N(-3)/N(5)           4.6750      0.2766
+	O(-2)/O(0)          12.3893      0.7329
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               2.674e-06   1.629e-06    -5.573    -5.788    -0.215
+	H+                7.981e-09   6.026e-09    -8.098    -8.220    -0.122
+	H2O               5.551e+01   9.806e-01     1.744    -0.009     0.000
+C(4)             2.180e-03
+	HCO3-             1.514e-03   1.023e-03    -2.820    -2.990    -0.170
+	MgHCO3+           2.195e-04   1.640e-04    -3.658    -3.785    -0.127
+	NaHCO3            1.667e-04   1.948e-04    -3.778    -3.710     0.067
+	MgCO3             8.913e-05   1.041e-04    -4.050    -3.982     0.067
+	NaCO3-            6.718e-05   5.020e-05    -4.173    -4.299    -0.127
+	CaHCO3+           4.597e-05   3.106e-05    -4.337    -4.508    -0.170
+	CO3-2             3.821e-05   7.959e-06    -4.418    -5.099    -0.681
+	CaCO3             2.725e-05   3.183e-05    -4.565    -4.497     0.067
+	CO2               1.210e-05   1.413e-05    -4.917    -4.850     0.067
+	UO2(CO3)3-4       1.255e-08   1.184e-10    -7.901    -9.927    -2.025
+	UO2(CO3)2-2       1.814e-09   5.653e-10    -8.741    -9.248    -0.506
+	MnCO3             2.696e-10   3.150e-10    -9.569    -9.502     0.067
+	MnHCO3+           6.077e-11   4.541e-11   -10.216   -10.343    -0.127
+	UO2CO3            7.429e-12   8.678e-12   -11.129   -11.062     0.067
+	FeCO3             1.952e-20   2.281e-20   -19.709   -19.642     0.067
+	FeHCO3+           1.635e-20   1.222e-20   -19.786   -19.913    -0.127
+Ca               1.066e-02
+	Ca+2              9.504e-03   2.380e-03    -2.022    -2.623    -0.601
+	CaSO4             1.083e-03   1.266e-03    -2.965    -2.898     0.067
+	CaHCO3+           4.597e-05   3.106e-05    -4.337    -4.508    -0.170
+	CaCO3             2.725e-05   3.183e-05    -4.565    -4.497     0.067
+	CaOH+             8.604e-08   6.429e-08    -7.065    -7.192    -0.127
+	CaHSO4+           5.979e-11   4.467e-11   -10.223   -10.350    -0.127
+Cl               5.657e-01
+	Cl-               5.657e-01   3.528e-01    -0.247    -0.452    -0.205
+	MnCl+             9.582e-10   7.160e-10    -9.019    -9.145    -0.127
+	MnCl2             9.439e-11   1.103e-10   -10.025    -9.958     0.067
+	MnCl3-            1.434e-11   1.071e-11   -10.844   -10.970    -0.127
+	FeCl+2            9.557e-19   2.978e-19   -18.020   -18.526    -0.506
+	FeCl2+            6.281e-19   4.693e-19   -18.202   -18.329    -0.127
+	FeCl+             7.786e-20   5.817e-20   -19.109   -19.235    -0.127
+	FeCl3             1.417e-20   1.656e-20   -19.849   -19.781     0.067
+Fe(2)            6.909e-19
+	Fe+2              5.205e-19   1.195e-19   -18.284   -18.923    -0.639
+	FeCl+             7.786e-20   5.817e-20   -19.109   -19.235    -0.127
+	FeSO4             4.845e-20   5.660e-20   -19.315   -19.247     0.067
+	FeCO3             1.952e-20   2.281e-20   -19.709   -19.642     0.067
+	FeHCO3+           1.635e-20   1.222e-20   -19.786   -19.913    -0.127
+	FeOH+             8.227e-21   6.147e-21   -20.085   -20.211    -0.127
+	FeHSO4+           3.000e-27   2.242e-27   -26.523   -26.649    -0.127
+Fe(3)            3.711e-08
+	Fe(OH)3           2.841e-08   3.318e-08    -7.547    -7.479     0.067
+	Fe(OH)4-          6.591e-09   4.924e-09    -8.181    -8.308    -0.127
+	Fe(OH)2+          2.118e-09   1.583e-09    -8.674    -8.801    -0.127
+	FeOH+2            9.425e-14   2.937e-14   -13.026   -13.532    -0.506
+	FeSO4+            1.093e-18   8.167e-19   -17.961   -18.088    -0.127
+	FeCl+2            9.557e-19   2.978e-19   -18.020   -18.526    -0.506
+	FeCl2+            6.281e-19   4.693e-19   -18.202   -18.329    -0.127
+	Fe+3              3.509e-19   2.796e-20   -18.455   -19.554    -1.099
+	Fe(SO4)2-         6.372e-20   4.761e-20   -19.196   -19.322    -0.127
+	FeCl3             1.417e-20   1.656e-20   -19.849   -19.781     0.067
+	Fe2(OH)2+4        2.462e-24   2.322e-26   -23.609   -25.634    -2.025
+	FeHSO4+2          4.228e-26   1.318e-26   -25.374   -25.880    -0.506
+	Fe3(OH)4+5        1.122e-29   7.679e-33   -28.950   -32.115    -3.165
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.436   -44.369     0.067
+K                1.058e-02
+	K+                1.042e-02   6.495e-03    -1.982    -2.187    -0.205
+	KSO4-             1.627e-04   1.216e-04    -3.789    -3.915    -0.127
+	KOH               3.137e-09   3.665e-09    -8.503    -8.436     0.067
+Mg               5.507e-02
+	Mg+2              4.742e-02   1.371e-02    -1.324    -1.863    -0.539
+	MgSO4             7.330e-03   8.562e-03    -2.135    -2.067     0.067
+	MgHCO3+           2.195e-04   1.640e-04    -3.658    -3.785    -0.127
+	MgCO3             8.913e-05   1.041e-04    -4.050    -3.982     0.067
+	MgOH+             1.084e-05   8.100e-06    -4.965    -5.092    -0.127
+Mn(2)            3.773e-09
+	Mn+2              2.171e-09   4.982e-10    -8.663    -9.303    -0.639
+	MnCl+             9.582e-10   7.160e-10    -9.019    -9.145    -0.127
+	MnCO3             2.696e-10   3.150e-10    -9.569    -9.502     0.067
+	MnSO4             2.021e-10   2.360e-10    -9.695    -9.627     0.067
+	MnCl2             9.439e-11   1.103e-10   -10.025    -9.958     0.067
+	MnHCO3+           6.077e-11   4.541e-11   -10.216   -10.343    -0.127
+	MnCl3-            1.434e-11   1.071e-11   -10.844   -10.970    -0.127
+	MnOH+             2.789e-12   2.084e-12   -11.555   -11.681    -0.127
+	Mn(NO3)2          1.375e-20   1.607e-20   -19.862   -19.794     0.067
+Mn(3)            5.993e-26
+	Mn+3              5.993e-26   4.349e-27   -25.222   -26.362    -1.139
+N(-3)            1.724e-06
+	NH4+              1.609e-06   9.049e-07    -5.794    -6.043    -0.250
+	NH3               7.326e-08   8.558e-08    -7.135    -7.068     0.067
+	NH4SO4-           4.157e-08   3.106e-08    -7.381    -7.508    -0.127
+N(5)             4.847e-06
+	NO3-              4.847e-06   2.846e-06    -5.314    -5.546    -0.231
+	Mn(NO3)2          1.375e-20   1.607e-20   -19.862   -19.794     0.067
+Na               4.854e-01
+	Na+               4.791e-01   3.387e-01    -0.320    -0.470    -0.151
+	NaSO4-            6.053e-03   4.523e-03    -2.218    -2.345    -0.127
+	NaHCO3            1.667e-04   1.948e-04    -3.778    -3.710     0.067
+	NaCO3-            6.718e-05   5.020e-05    -4.173    -4.299    -0.127
+	NaOH              3.117e-07   3.641e-07    -6.506    -6.439     0.067
+O(0)             3.746e-04
+	O2                1.873e-04   2.188e-04    -3.727    -3.660     0.067
+S(6)             2.926e-02
+	SO4-2             1.463e-02   2.664e-03    -1.835    -2.574    -0.740
+	MgSO4             7.330e-03   8.562e-03    -2.135    -2.067     0.067
+	NaSO4-            6.053e-03   4.523e-03    -2.218    -2.345    -0.127
+	CaSO4             1.083e-03   1.266e-03    -2.965    -2.898     0.067
+	KSO4-             1.627e-04   1.216e-04    -3.789    -3.915    -0.127
+	NH4SO4-           4.157e-08   3.106e-08    -7.381    -7.508    -0.127
+	HSO4-             2.089e-09   1.561e-09    -8.680    -8.807    -0.127
+	MnSO4             2.021e-10   2.360e-10    -9.695    -9.627     0.067
+	CaHSO4+           5.979e-11   4.467e-11   -10.223   -10.350    -0.127
+	FeSO4+            1.093e-18   8.167e-19   -17.961   -18.088    -0.127
+	Fe(SO4)2-         6.372e-20   4.761e-20   -19.196   -19.322    -0.127
+	FeSO4             4.845e-20   5.660e-20   -19.315   -19.247     0.067
+	FeHSO4+2          4.228e-26   1.318e-26   -25.374   -25.880    -0.506
+	FeHSO4+           3.000e-27   2.242e-27   -26.523   -26.649    -0.127
+Si               7.382e-05
+	H4SiO4            7.110e-05   8.306e-05    -4.148    -4.081     0.067
+	H3SiO4-           2.720e-06   2.032e-06    -5.565    -5.692    -0.127
+	H2SiO4-2          7.362e-11   2.294e-11   -10.133   -10.639    -0.506
+U(4)             1.034e-21
+	U(OH)5-           1.034e-21   7.725e-22   -20.985   -21.112    -0.127
+	U(OH)4            1.652e-25   1.930e-25   -24.782   -24.715     0.067
+	U+4               0.000e+00   0.000e+00   -46.997   -49.022    -2.025
+U(5)             1.622e-18
+	UO2+              1.622e-18   1.212e-18   -17.790   -17.916    -0.127
+U(6)             1.437e-08
+	UO2(CO3)3-4       1.255e-08   1.184e-10    -7.901    -9.927    -2.025
+	UO2(CO3)2-2       1.814e-09   5.653e-10    -8.741    -9.248    -0.506
+	UO2CO3            7.429e-12   8.678e-12   -11.129   -11.062     0.067
+	UO2OH+            3.385e-14   2.530e-14   -13.470   -13.597    -0.127
+	UO2+2             3.019e-16   9.409e-17   -15.520   -16.026    -0.506
+	(UO2)2(OH)2+2     1.780e-21   5.547e-22   -20.750   -21.256    -0.506
+	(UO2)3(OH)5+      2.908e-23   2.173e-23   -22.536   -22.663    -0.127
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -0.84   -5.20   -4.36  CaSO4
+	Aragonite         0.61   -7.72   -8.34  CaCO3
+	Calcite           0.76   -7.72   -8.48  CaCO3
+	Chalcedony       -0.51   -4.06   -3.55  SiO2
+	Chrysotile        3.36   35.56   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -3.38   -4.85   -1.47  CO2
+	Dolomite          2.41  -14.68  -17.09  CaMg(CO3)2
+	Fe(OH)3(a)        0.19    5.08    4.89  Fe(OH)3
+	Goethite          6.09    5.09   -1.00  FeOOH
+	Gypsum           -0.63   -5.21   -4.58  CaSO4:2H2O
+	H2(g)           -41.22  -44.37   -3.15  H2
+	H2O(g)           -1.52   -0.01    1.51  H2O
+	Halite           -2.50   -0.92    1.58  NaCl
+	Hausmannite       1.57   62.60   61.03  Mn3O4
+	Hematite         14.20   10.19   -4.01  Fe2O3
+	Jarosite-K       -7.52  -16.73   -9.21  KFe3(SO4)2(OH)6
+	Manganite         2.39   27.73   25.34  MnOOH
+	Melanterite     -19.35  -21.56   -2.21  FeSO4:7H2O
+	NH3(g)           -8.84   -7.07    1.77  NH3
+	O2(g)            -0.70   -3.66   -2.96  O2
+	Pyrochroite      -8.08    7.12   15.20  Mn(OH)2
+	Pyrolusite        6.96   48.34   41.38  MnO2
+	Quartz           -0.08   -4.06   -3.98  SiO2
+	Rhodochrosite    -3.27  -14.40  -11.13  MnCO3
+	Sepiolite         1.16   16.92   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)     -1.74   16.92   18.66  Mg2Si3O7.5OH:3H2O
+	Siderite        -13.13  -24.02  -10.89  FeCO3
+	SiO2(a)          -1.35   -4.06   -2.71  SiO2
+	Talc              6.04   27.44   21.40  Mg3Si4O10(OH)2
+	Uraninite       -12.67  -16.16   -3.49  UO2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex10.sel

@@ -0,0 +1,701 @@
+    reaction	  lg_SigmaPi	      X_Arag	    X_Stront	     X_Ca_aq	     X_Sr_aq	   mol_Misc1	   mol_Misc2	    mol_Arag	  mol_Stront	
+  1.0000e-05	 -8.3356e+00	  9.9996e-01	  4.2096e-05	  9.9905e-01	  9.4867e-04	  1.0000e-10	  1.0000e-10	  6.5428e-06	  2.7544e-10	
+  2.0000e-05	 -8.3352e+00	  9.9992e-01	  8.4301e-05	  9.9810e-01	  1.8967e-03	  1.0000e-10	  1.0000e-10	  1.3083e-05	  1.1030e-09	
+  3.0000e-05	 -8.3348e+00	  9.9987e-01	  1.2662e-04	  9.9716e-01	  2.8440e-03	  1.0000e-10	  1.0000e-10	  1.9622e-05	  2.4848e-09	
+  4.0000e-05	 -8.3345e+00	  9.9983e-01	  1.6904e-04	  9.9621e-01	  3.7906e-03	  1.0000e-10	  1.0000e-10	  2.6159e-05	  4.4226e-09	
+  5.0000e-05	 -8.3341e+00	  9.9979e-01	  2.1158e-04	  9.9526e-01	  4.7366e-03	  1.0000e-10	  1.0000e-10	  3.2693e-05	  6.9185e-09	
+  6.0000e-05	 -8.3337e+00	  9.9975e-01	  2.5422e-04	  9.9432e-01	  5.6819e-03	  1.0000e-10	  1.0000e-10	  3.9225e-05	  9.9745e-09	
+  7.0000e-05	 -8.3333e+00	  9.9970e-01	  2.9698e-04	  9.9337e-01	  6.6265e-03	  1.0000e-10	  1.0000e-10	  4.5755e-05	  1.3593e-08	
+  8.0000e-05	 -8.3329e+00	  9.9966e-01	  3.3985e-04	  9.9243e-01	  7.5705e-03	  1.0000e-10	  1.0000e-10	  5.2283e-05	  1.7775e-08	
+  9.0000e-05	 -8.3325e+00	  9.9962e-01	  3.8284e-04	  9.9149e-01	  8.5137e-03	  1.0000e-10	  1.0000e-10	  5.8809e-05	  2.2523e-08	
+  1.0000e-04	 -8.3321e+00	  9.9957e-01	  4.2593e-04	  9.9054e-01	  9.4563e-03	  1.0000e-10	  1.0000e-10	  6.5333e-05	  2.7839e-08	
+  1.1000e-04	 -8.3318e+00	  9.9953e-01	  4.6914e-04	  9.8960e-01	  1.0398e-02	  1.0000e-10	  1.0000e-10	  7.1855e-05	  3.3726e-08	
+  1.2000e-04	 -8.3314e+00	  9.9949e-01	  5.1247e-04	  9.8866e-01	  1.1340e-02	  1.0000e-10	  1.0000e-10	  7.8374e-05	  4.0185e-08	
+  1.3000e-04	 -8.3310e+00	  9.9944e-01	  5.5591e-04	  9.8772e-01	  1.2280e-02	  1.0000e-10	  1.0000e-10	  8.4891e-05	  4.7218e-08	
+  1.4000e-04	 -8.3306e+00	  9.9940e-01	  5.9946e-04	  9.8678e-01	  1.3220e-02	  1.0000e-10	  1.0000e-10	  9.1407e-05	  5.4828e-08	
+  1.5000e-04	 -8.3302e+00	  9.9936e-01	  6.4313e-04	  9.8584e-01	  1.4159e-02	  1.0000e-10	  1.0000e-10	  9.7920e-05	  6.3016e-08	
+  1.6000e-04	 -8.3298e+00	  9.9931e-01	  6.8692e-04	  9.8490e-01	  1.5098e-02	  1.0000e-10	  1.0000e-10	  1.0443e-04	  7.1784e-08	
+  1.7000e-04	 -8.3294e+00	  9.9927e-01	  7.3082e-04	  9.8396e-01	  1.6036e-02	  1.0000e-10	  1.0000e-10	  1.1094e-04	  8.1136e-08	
+  1.8000e-04	 -8.3290e+00	  9.9923e-01	  7.7484e-04	  9.8303e-01	  1.6973e-02	  1.0000e-10	  1.0000e-10	  1.1745e-04	  9.1072e-08	
+  1.9000e-04	 -8.3287e+00	  9.9918e-01	  8.1897e-04	  9.8209e-01	  1.7909e-02	  1.0000e-10	  1.0000e-10	  1.2395e-04	  1.0160e-07	
+  2.0000e-04	 -8.3283e+00	  9.9914e-01	  8.6323e-04	  9.8115e-01	  1.8845e-02	  1.0000e-10	  1.0000e-10	  1.3045e-04	  1.1271e-07	
+  2.1000e-04	 -8.3279e+00	  9.9909e-01	  9.0760e-04	  9.8022e-01	  1.9780e-02	  1.0000e-10	  1.0000e-10	  1.3695e-04	  1.2441e-07	
+  2.2000e-04	 -8.3275e+00	  9.9905e-01	  9.5209e-04	  9.7929e-01	  2.0715e-02	  1.0000e-10	  1.0000e-10	  1.4345e-04	  1.3671e-07	
+  2.3000e-04	 -8.3271e+00	  9.9900e-01	  9.9670e-04	  9.7835e-01	  2.1649e-02	  1.0000e-10	  1.0000e-10	  1.4995e-04	  1.4960e-07	
+  2.4000e-04	 -8.3267e+00	  9.9896e-01	  1.0414e-03	  9.7742e-01	  2.2582e-02	  1.0000e-10	  1.0000e-10	  1.5644e-04	  1.6309e-07	
+  2.5000e-04	 -8.3263e+00	  9.9891e-01	  1.0863e-03	  9.7649e-01	  2.3514e-02	  1.0000e-10	  1.0000e-10	  1.6293e-04	  1.7719e-07	
+  2.6000e-04	 -8.3259e+00	  9.9887e-01	  1.1313e-03	  9.7555e-01	  2.4446e-02	  1.0000e-10	  1.0000e-10	  1.6942e-04	  1.9188e-07	
+  2.7000e-04	 -8.3256e+00	  9.9882e-01	  1.1764e-03	  9.7462e-01	  2.5377e-02	  1.0000e-10	  1.0000e-10	  1.7591e-04	  2.0718e-07	
+  2.8000e-04	 -8.3252e+00	  9.9878e-01	  1.2216e-03	  9.7369e-01	  2.6308e-02	  1.0000e-10	  1.0000e-10	  1.8240e-04	  2.2308e-07	
+  2.9000e-04	 -8.3248e+00	  9.9873e-01	  1.2669e-03	  9.7276e-01	  2.7238e-02	  1.0000e-10	  1.0000e-10	  1.8888e-04	  2.3960e-07	
+  3.0000e-04	 -8.3244e+00	  9.9869e-01	  1.3124e-03	  9.7183e-01	  2.8167e-02	  1.0000e-10	  1.0000e-10	  1.9536e-04	  2.5672e-07	
+  3.1000e-04	 -8.3240e+00	  9.9864e-01	  1.3580e-03	  9.7090e-01	  2.9095e-02	  1.0000e-10	  1.0000e-10	  2.0184e-04	  2.7446e-07	
+  3.2000e-04	 -8.3236e+00	  9.9860e-01	  1.4037e-03	  9.6998e-01	  3.0023e-02	  1.0000e-10	  1.0000e-10	  2.0832e-04	  2.9282e-07	
+  3.3000e-04	 -8.3232e+00	  9.9855e-01	  1.4495e-03	  9.6905e-01	  3.0950e-02	  1.0000e-10	  1.0000e-10	  2.1479e-04	  3.1179e-07	
+  3.4000e-04	 -8.3228e+00	  9.9850e-01	  1.4955e-03	  9.6812e-01	  3.1877e-02	  1.0000e-10	  1.0000e-10	  2.2126e-04	  3.3139e-07	
+  3.5000e-04	 -8.3225e+00	  9.9846e-01	  1.5416e-03	  9.6720e-01	  3.2802e-02	  1.0000e-10	  1.0000e-10	  2.2773e-04	  3.5161e-07	
+  3.6000e-04	 -8.3221e+00	  9.9841e-01	  1.5878e-03	  9.6627e-01	  3.3727e-02	  1.0000e-10	  1.0000e-10	  2.3420e-04	  3.7245e-07	
+  3.7000e-04	 -8.3217e+00	  9.9837e-01	  1.6341e-03	  9.6535e-01	  3.4652e-02	  1.0000e-10	  1.0000e-10	  2.4067e-04	  3.9392e-07	
+  3.8000e-04	 -8.3213e+00	  9.9832e-01	  1.6806e-03	  9.6442e-01	  3.5576e-02	  1.0000e-10	  1.0000e-10	  2.4713e-04	  4.1602e-07	
+  3.9000e-04	 -8.3209e+00	  9.9827e-01	  1.7272e-03	  9.6350e-01	  3.6499e-02	  1.0000e-10	  1.0000e-10	  2.5359e-04	  4.3876e-07	
+  4.0000e-04	 -8.3205e+00	  9.9823e-01	  1.7739e-03	  9.6258e-01	  3.7421e-02	  1.0000e-10	  1.0000e-10	  2.6005e-04	  4.6213e-07	
+  4.1000e-04	 -8.3201e+00	  9.9818e-01	  1.8208e-03	  9.6166e-01	  3.8343e-02	  1.0000e-10	  1.0000e-10	  2.6651e-04	  4.8614e-07	
+  4.2000e-04	 -8.3197e+00	  9.9813e-01	  1.8677e-03	  9.6074e-01	  3.9264e-02	  1.0000e-10	  1.0000e-10	  2.7297e-04	  5.1078e-07	
+  4.3000e-04	 -8.3193e+00	  9.9809e-01	  1.9149e-03	  9.5982e-01	  4.0184e-02	  1.0000e-10	  1.0000e-10	  2.7942e-04	  5.3607e-07	
+  4.4000e-04	 -8.3190e+00	  9.9804e-01	  1.9621e-03	  9.5890e-01	  4.1104e-02	  1.0000e-10	  1.0000e-10	  2.8587e-04	  5.6201e-07	
+  4.5000e-04	 -8.3186e+00	  9.9799e-01	  2.0095e-03	  9.5798e-01	  4.2023e-02	  1.0000e-10	  1.0000e-10	  2.9232e-04	  5.8859e-07	
+  4.6000e-04	 -8.3182e+00	  9.9794e-01	  2.0570e-03	  9.5706e-01	  4.2941e-02	  1.0000e-10	  1.0000e-10	  2.9877e-04	  6.1583e-07	
+  4.7000e-04	 -8.3178e+00	  9.9790e-01	  2.1046e-03	  9.5614e-01	  4.3859e-02	  1.0000e-10	  1.0000e-10	  3.0521e-04	  6.4371e-07	
+  4.8000e-04	 -8.3174e+00	  9.9785e-01	  2.1524e-03	  9.5522e-01	  4.4776e-02	  1.0000e-10	  1.0000e-10	  3.1165e-04	  6.7225e-07	
+  4.9000e-04	 -8.3170e+00	  9.9780e-01	  2.2003e-03	  9.5431e-01	  4.5692e-02	  1.0000e-10	  1.0000e-10	  3.1809e-04	  7.0145e-07	
+  5.0000e-04	 -8.3166e+00	  9.9775e-01	  2.2484e-03	  9.5339e-01	  4.6608e-02	  1.0000e-10	  1.0000e-10	  3.2453e-04	  7.3131e-07	
+  5.1000e-04	 -8.3162e+00	  9.9770e-01	  2.2966e-03	  9.5248e-01	  4.7523e-02	  1.0000e-10	  1.0000e-10	  3.3097e-04	  7.6183e-07	
+  5.2000e-04	 -8.3159e+00	  9.9766e-01	  2.3449e-03	  9.5156e-01	  4.8437e-02	  1.0000e-10	  1.0000e-10	  3.3740e-04	  7.9302e-07	
+  5.3000e-04	 -8.3155e+00	  9.9761e-01	  2.3933e-03	  9.5065e-01	  4.9351e-02	  1.0000e-10	  1.0000e-10	  3.4383e-04	  8.2488e-07	
+  5.4000e-04	 -8.3151e+00	  9.9756e-01	  2.4419e-03	  9.4974e-01	  5.0264e-02	  1.0000e-10	  1.0000e-10	  3.5026e-04	  8.5740e-07	
+  5.5000e-04	 -8.3147e+00	  9.9751e-01	  2.4907e-03	  9.4882e-01	  5.1176e-02	  1.0000e-10	  1.0000e-10	  3.5669e-04	  8.9060e-07	
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+  6.4000e+00	 -9.2426e+00	  1.5952e-03	  9.9840e-01	  6.4076e-02	  9.3592e-01	  1.0000e-10	  1.0000e-10	  1.0218e-02	  6.3953e+00	
+  6.5000e+00	 -9.2430e+00	  1.5714e-03	  9.9843e-01	  6.3173e-02	  9.3683e-01	  1.0000e-10	  1.0000e-10	  1.0223e-02	  6.4953e+00	
+  6.6000e+00	 -9.2434e+00	  1.5483e-03	  9.9845e-01	  6.2295e-02	  9.3771e-01	  1.0000e-10	  1.0000e-10	  1.0227e-02	  6.5953e+00	
+  6.7000e+00	 -9.2438e+00	  1.5258e-03	  9.9847e-01	  6.1441e-02	  9.3856e-01	  1.0000e-10	  1.0000e-10	  1.0232e-02	  6.6953e+00	
+  6.8000e+00	 -9.2442e+00	  1.5040e-03	  9.9850e-01	  6.0610e-02	  9.3939e-01	  1.0000e-10	  1.0000e-10	  1.0236e-02	  6.7953e+00	
+  6.9000e+00	 -9.2446e+00	  1.4829e-03	  9.9852e-01	  5.9802e-02	  9.4020e-01	  1.0000e-10	  1.0000e-10	  1.0240e-02	  6.8953e+00	
+  7.0000e+00	 -9.2449e+00	  1.4623e-03	  9.9854e-01	  5.9015e-02	  9.4099e-01	  1.0000e-10	  1.0000e-10	  1.0244e-02	  6.9953e+00	
+  7.1000e+00	 -9.2453e+00	  1.4422e-03	  9.9856e-01	  5.8248e-02	  9.4175e-01	  1.0000e-10	  1.0000e-10	  1.0248e-02	  7.0953e+00	
+  7.2000e+00	 -9.2456e+00	  1.4227e-03	  9.9858e-01	  5.7501e-02	  9.4250e-01	  1.0000e-10	  1.0000e-10	  1.0252e-02	  7.1953e+00	
+  7.3000e+00	 -9.2459e+00	  1.4038e-03	  9.9860e-01	  5.6773e-02	  9.4323e-01	  1.0000e-10	  1.0000e-10	  1.0255e-02	  7.2953e+00	
+  7.4000e+00	 -9.2463e+00	  1.3853e-03	  9.9861e-01	  5.6063e-02	  9.4394e-01	  1.0000e-10	  1.0000e-10	  1.0259e-02	  7.3953e+00	
+  7.5000e+00	 -9.2466e+00	  1.3673e-03	  9.9863e-01	  5.5370e-02	  9.4463e-01	  1.0000e-10	  1.0000e-10	  1.0262e-02	  7.4953e+00	
+  7.6000e+00	 -9.2469e+00	  1.3498e-03	  9.9865e-01	  5.4695e-02	  9.4530e-01	  1.0000e-10	  1.0000e-10	  1.0266e-02	  7.5953e+00	
+  7.7000e+00	 -9.2472e+00	  1.3327e-03	  9.9867e-01	  5.4036e-02	  9.4596e-01	  1.0000e-10	  1.0000e-10	  1.0269e-02	  7.6953e+00	
+  7.8000e+00	 -9.2475e+00	  1.3160e-03	  9.9868e-01	  5.3392e-02	  9.4661e-01	  1.0000e-10	  1.0000e-10	  1.0273e-02	  7.7953e+00	
+  7.9000e+00	 -9.2478e+00	  1.2998e-03	  9.9870e-01	  5.2764e-02	  9.4724e-01	  1.0000e-10	  1.0000e-10	  1.0276e-02	  7.8953e+00	
+  8.0000e+00	 -9.2480e+00	  1.2840e-03	  9.9872e-01	  5.2150e-02	  9.4785e-01	  1.0000e-10	  1.0000e-10	  1.0279e-02	  7.9953e+00	
+  8.1000e+00	 -9.2483e+00	  1.2685e-03	  9.9873e-01	  5.1551e-02	  9.4845e-01	  1.0000e-10	  1.0000e-10	  1.0282e-02	  8.0953e+00	
+  8.2000e+00	 -9.2486e+00	  1.2534e-03	  9.9875e-01	  5.0965e-02	  9.4903e-01	  1.0000e-10	  1.0000e-10	  1.0285e-02	  8.1953e+00	
+  8.3000e+00	 -9.2488e+00	  1.2386e-03	  9.9876e-01	  5.0392e-02	  9.4961e-01	  1.0000e-10	  1.0000e-10	  1.0288e-02	  8.2953e+00	
+  8.4000e+00	 -9.2491e+00	  1.2242e-03	  9.9878e-01	  4.9832e-02	  9.5017e-01	  1.0000e-10	  1.0000e-10	  1.0290e-02	  8.3953e+00	
+  8.5000e+00	 -9.2493e+00	  1.2102e-03	  9.9879e-01	  4.9285e-02	  9.5072e-01	  1.0000e-10	  1.0000e-10	  1.0293e-02	  8.4953e+00	
+  8.6000e+00	 -9.2496e+00	  1.1964e-03	  9.9880e-01	  4.8749e-02	  9.5125e-01	  1.0000e-10	  1.0000e-10	  1.0296e-02	  8.5953e+00	
+  8.7000e+00	 -9.2498e+00	  1.1830e-03	  9.9882e-01	  4.8225e-02	  9.5178e-01	  1.0000e-10	  1.0000e-10	  1.0299e-02	  8.6953e+00	
+  8.8000e+00	 -9.2500e+00	  1.1698e-03	  9.9883e-01	  4.7712e-02	  9.5229e-01	  1.0000e-10	  1.0000e-10	  1.0301e-02	  8.7953e+00	
+  8.9000e+00	 -9.2503e+00	  1.1570e-03	  9.9884e-01	  4.7209e-02	  9.5279e-01	  1.0000e-10	  1.0000e-10	  1.0304e-02	  8.8953e+00	
+  9.0000e+00	 -9.2505e+00	  1.1444e-03	  9.9886e-01	  4.6718e-02	  9.5328e-01	  1.0000e-10	  1.0000e-10	  1.0306e-02	  8.9953e+00	
+  9.1000e+00	 -9.2507e+00	  1.1321e-03	  9.9887e-01	  4.6236e-02	  9.5376e-01	  1.0000e-10	  1.0000e-10	  1.0309e-02	  9.0953e+00	
+  9.2000e+00	 -9.2509e+00	  1.1201e-03	  9.9888e-01	  4.5764e-02	  9.5424e-01	  1.0000e-10	  1.0000e-10	  1.0311e-02	  9.1953e+00	
+  9.3000e+00	 -9.2511e+00	  1.1083e-03	  9.9889e-01	  4.5302e-02	  9.5470e-01	  1.0000e-10	  1.0000e-10	  1.0313e-02	  9.2953e+00	
+  9.4000e+00	 -9.2513e+00	  1.0967e-03	  9.9890e-01	  4.4849e-02	  9.5515e-01	  1.0000e-10	  1.0000e-10	  1.0316e-02	  9.3953e+00	
+  9.5000e+00	 -9.2515e+00	  1.0854e-03	  9.9891e-01	  4.4405e-02	  9.5560e-01	  1.0000e-10	  1.0000e-10	  1.0318e-02	  9.4953e+00	
+  9.6000e+00	 -9.2517e+00	  1.0744e-03	  9.9893e-01	  4.3969e-02	  9.5603e-01	  1.0000e-10	  1.0000e-10	  1.0320e-02	  9.5953e+00	
+  9.7000e+00	 -9.2519e+00	  1.0635e-03	  9.9894e-01	  4.3543e-02	  9.5646e-01	  1.0000e-10	  1.0000e-10	  1.0322e-02	  9.6953e+00	
+  9.8000e+00	 -9.2521e+00	  1.0529e-03	  9.9895e-01	  4.3124e-02	  9.5688e-01	  1.0000e-10	  1.0000e-10	  1.0324e-02	  9.7953e+00	
+  9.9000e+00	 -9.2523e+00	  1.0425e-03	  9.9896e-01	  4.2713e-02	  9.5729e-01	  1.0000e-10	  1.0000e-10	  1.0326e-02	  9.8953e+00	
+  1.0000e+01	 -9.2525e+00	  1.0323e-03	  9.9897e-01	  4.2310e-02	  9.5769e-01	  1.0000e-10	  1.0000e-10	  1.0328e-02	  9.9953e+00	

Sun/examples/ex11adv.sel

@@ -0,0 +1,125 @@
+        step	          Na	          Cl	           K	          Ca	    Pore_vol	
+         -99	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  1.2500e-02	
+         -99	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.2500e-02	
+         -99	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.2500e-02	
+           1	  5.2815e-04	  1.2000e-03	  4.5842e-04	  1.0672e-04	  3.7500e-02	
+           1	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.7500e-02	
+           2	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  6.2500e-02	
+           3	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  8.7500e-02	
+           4	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.1250e-01	
+           5	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.3750e-01	
+           6	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.6250e-01	
+           7	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.8750e-01	
+           8	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  2.1250e-01	
+           9	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  2.3750e-01	
+          10	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  2.6250e-01	
+          11	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  2.8750e-01	
+          12	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.1250e-01	
+          13	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.3750e-01	
+          14	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.6250e-01	
+          15	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.8750e-01	
+          16	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  4.1250e-01	
+          17	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  4.3750e-01	
+          18	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  4.6250e-01	
+          19	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  4.8750e-01	
+          20	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  5.1250e-01	
+          21	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  5.3750e-01	
+          22	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  5.6250e-01	
+          23	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  5.8750e-01	
+          24	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  6.1250e-01	
+          25	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  6.3750e-01	
+          26	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  6.6250e-01	
+          27	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  6.8750e-01	
+          28	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  7.1250e-01	
+          29	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  7.3750e-01	
+          30	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  7.6250e-01	
+          31	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  7.8750e-01	
+          32	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  8.1250e-01	
+          33	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  8.3750e-01	
+          34	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  8.6250e-01	
+          35	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  8.8750e-01	
+          36	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  9.1250e-01	
+          37	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  9.3750e-01	
+          38	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  9.6250e-01	
+          39	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  9.8750e-01	
+          40	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.0125e+00	
+          41	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.0375e+00	
+          42	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.0625e+00	
+          43	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.0875e+00	
+          44	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.1125e+00	
+          45	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.1375e+00	
+          46	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.1625e+00	
+          47	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.1875e+00	
+          48	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.2125e+00	
+          49	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.2375e+00	
+          50	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.2625e+00	
+          51	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.2875e+00	
+          52	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.3125e+00	
+          53	  1.0000e-03	  1.2000e-03	  2.0000e-04	  0.0000e+00	  1.3375e+00	
+          54	  9.9998e-04	  1.2000e-03	  2.0002e-04	  0.0000e+00	  1.3625e+00	
+          55	  9.9993e-04	  1.2000e-03	  2.0007e-04	  0.0000e+00	  1.3875e+00	
+          56	  9.9969e-04	  1.2000e-03	  2.0031e-04	  0.0000e+00	  1.4125e+00	
+          57	  9.9860e-04	  1.2000e-03	  2.0140e-04	  0.0000e+00	  1.4375e+00	
+          58	  9.9376e-04	  1.2000e-03	  2.0624e-04	  0.0000e+00	  1.4625e+00	
+          59	  9.7266e-04	  1.2000e-03	  2.2734e-04	  0.0000e+00	  1.4875e+00	
+          60	  8.8947e-04	  1.2000e-03	  3.1053e-04	  0.0000e+00	  1.5125e+00	
+          61	  6.5396e-04	  1.2000e-03	  5.4604e-04	  0.0000e+00	  1.5375e+00	
+          62	  3.1876e-04	  1.2000e-03	  8.8124e-04	  0.0000e+00	  1.5625e+00	
+          63	  1.0663e-04	  1.2000e-03	  1.0934e-03	  0.0000e+00	  1.5875e+00	
+          64	  2.9829e-05	  1.2000e-03	  1.1702e-03	  0.0000e+00	  1.6125e+00	
+          65	  7.8763e-06	  1.2000e-03	  1.1921e-03	  1.2216e-27	  1.6375e+00	
+          66	  2.0460e-06	  1.2000e-03	  1.1980e-03	  1.8112e-25	  1.6625e+00	
+          67	  5.2878e-07	  1.2000e-03	  1.1995e-03	  2.6557e-23	  1.6875e+00	
+          68	  1.3629e-07	  1.2000e-03	  1.1999e-03	  3.9376e-21	  1.7125e+00	
+          69	  3.5021e-08	  1.2000e-03	  1.2000e-03	  5.8912e-19	  1.7375e+00	
+          70	  8.9558e-09	  1.2000e-03	  1.2000e-03	  8.8181e-17	  1.7625e+00	
+          71	  2.2719e-09	  1.2000e-03	  1.2000e-03	  1.3080e-14	  1.7875e+00	
+          72	  5.6835e-10	  1.2000e-03	  1.2000e-03	  1.9126e-12	  1.8125e+00	
+          73	  1.3869e-10	  1.2000e-03	  1.2000e-03	  2.7576e-10	  1.8375e+00	
+          74	  3.2281e-11	  1.2000e-03	  1.1999e-03	  3.9374e-08	  1.8625e+00	
+          75	  6.7673e-12	  1.2000e-03	  1.1890e-03	  5.4946e-06	  1.8875e+00	
+          76	  8.0510e-13	  1.2000e-03	  7.0494e-04	  2.4753e-04	  1.9125e+00	
+          77	  2.1968e-14	  1.2000e-03	  9.6079e-05	  5.5196e-04	  1.9375e+00	
+          78	  4.1771e-16	  1.2000e-03	  9.1269e-06	  5.9544e-04	  1.9625e+00	
+          79	  7.6748e-18	  1.2000e-03	  8.3782e-07	  5.9958e-04	  1.9875e+00	
+          80	  1.4057e-19	  1.2000e-03	  7.6671e-08	  5.9996e-04	  2.0125e+00	
+          81	  2.5740e-21	  1.2000e-03	  7.0147e-09	  6.0000e-04	  2.0375e+00	
+          82	  4.7052e-23	  1.2000e-03	  6.4179e-10	  6.0000e-04	  2.0625e+00	
+          83	  8.2642e-25	  1.2000e-03	  5.8721e-11	  6.0000e-04	  2.0875e+00	
+          84	  0.0000e+00	  1.2000e-03	  5.3731e-12	  6.0000e-04	  2.1125e+00	
+          85	  0.0000e+00	  1.2000e-03	  4.9168e-13	  6.0000e-04	  2.1375e+00	
+          86	  0.0000e+00	  1.2000e-03	  4.4995e-14	  6.0000e-04	  2.1625e+00	
+          87	  0.0000e+00	  1.2000e-03	  4.1178e-15	  6.0000e-04	  2.1875e+00	
+          88	  0.0000e+00	  1.2000e-03	  3.7688e-16	  6.0000e-04	  2.2125e+00	
+          89	  0.0000e+00	  1.2000e-03	  3.4497e-17	  6.0000e-04	  2.2375e+00	
+          90	  0.0000e+00	  1.2000e-03	  3.1577e-18	  6.0000e-04	  2.2625e+00	
+          91	  0.0000e+00	  1.2000e-03	  2.8907e-19	  6.0000e-04	  2.2875e+00	
+          92	  0.0000e+00	  1.2000e-03	  2.6465e-20	  6.0000e-04	  2.3125e+00	
+          93	  0.0000e+00	  1.2000e-03	  2.4231e-21	  6.0000e-04	  2.3375e+00	
+          94	  0.0000e+00	  1.2000e-03	  2.2183e-22	  6.0000e-04	  2.3625e+00	
+          95	  0.0000e+00	  1.2000e-03	  2.0287e-23	  6.0000e-04	  2.3875e+00	
+          96	  0.0000e+00	  1.2000e-03	  1.8364e-24	  6.0000e-04	  2.4125e+00	
+          97	  0.0000e+00	  1.2000e-03	  1.5102e-25	  6.0000e-04	  2.4375e+00	
+          98	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.4625e+00	
+          99	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.4875e+00	
+         100	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.5125e+00	
+         101	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.5375e+00	
+         102	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.5625e+00	
+         103	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.5875e+00	
+         104	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.6125e+00	
+         105	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.6375e+00	
+         106	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.6625e+00	
+         107	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.6875e+00	
+         108	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.7125e+00	
+         109	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.7375e+00	
+         110	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.7625e+00	
+         111	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.7875e+00	
+         112	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.8125e+00	
+         113	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.8375e+00	
+         114	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.8625e+00	
+         115	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.8875e+00	
+         116	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.9125e+00	
+         117	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.9375e+00	
+         118	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.9625e+00	
+         119	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  2.9875e+00	
+         120	  0.0000e+00	  1.2000e-03	  0.0000e+00	  6.0000e-04	  3.0125e+00	

Sun/examples/ex11trn.sel

@@ -0,0 +1,125 @@
+        step	          Na	          Cl	           K	          Ca	    Pore_vol	
+         -99	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.2500e-02	
+         -99	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.2500e-02	
+           1	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.7500e-02	
+           0	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.2500e-02	
+           1	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  3.7500e-02	
+           2	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  6.2500e-02	
+           3	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  8.7500e-02	
+           4	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.1250e-01	
+           5	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.3750e-01	
+           6	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.6250e-01	
+           7	  1.0000e-03	  0.0000e+00	  2.0000e-04	  0.0000e+00	  1.8750e-01	
+           8	  1.0000e-03	  3.0997e-22	  2.0000e-04	  0.0000e+00	  2.1250e-01	
+           9	  1.0000e-03	  1.5009e-17	  2.0000e-04	  0.0000e+00	  2.3750e-01	
+          10	  1.0000e-03	  6.3378e-15	  2.0000e-04	  0.0000e+00	  2.6250e-01	
+          11	  1.0000e-03	  4.4948e-13	  2.0000e-04	  0.0000e+00	  2.8750e-01	
+          12	  1.0000e-03	  1.1487e-11	  2.0000e-04	  0.0000e+00	  3.1250e-01	
+          13	  1.0000e-03	  1.5022e-10	  2.0000e-04	  0.0000e+00	  3.3750e-01	
+          14	  1.0000e-03	  1.2225e-09	  2.0000e-04	  0.0000e+00	  3.6250e-01	
+          15	  1.0000e-03	  6.9925e-09	  2.0000e-04	  0.0000e+00	  3.8750e-01	
+          16	  1.0000e-03	  3.0480e-08	  2.0000e-04	  0.0000e+00	  4.1250e-01	
+          17	  1.0000e-03	  1.0717e-07	  2.0000e-04	  0.0000e+00	  4.3750e-01	
+          18	  1.0000e-03	  3.1679e-07	  2.0000e-04	  0.0000e+00	  4.6250e-01	
+          19	  1.0000e-03	  8.1192e-07	  2.0000e-04	  0.0000e+00	  4.8750e-01	
+          20	  1.0000e-03	  1.8478e-06	  2.0000e-04	  0.0000e+00	  5.1250e-01	
+          21	  1.0000e-03	  3.8042e-06	  2.0000e-04	  0.0000e+00	  5.3750e-01	
+          22	  1.0000e-03	  7.1918e-06	  2.0000e-04	  0.0000e+00	  5.6250e-01	
+          23	  1.0000e-03	  1.2635e-05	  2.0000e-04	  0.0000e+00	  5.8750e-01	
+          24	  1.0000e-03	  2.0834e-05	  2.0000e-04	  0.0000e+00	  6.1250e-01	
+          25	  1.0000e-03	  3.2507e-05	  2.0000e-04	  0.0000e+00	  6.3750e-01	
+          26	  1.0000e-03	  4.8325e-05	  2.0000e-04	  0.0000e+00	  6.6250e-01	
+          27	  1.0000e-03	  6.8844e-05	  2.0000e-04	  0.0000e+00	  6.8750e-01	
+          28	  1.0000e-03	  9.4449e-05	  2.0000e-04	  0.0000e+00	  7.1250e-01	
+          29	  1.0000e-03	  1.2532e-04	  2.0000e-04	  0.0000e+00	  7.3750e-01	
+          30	  1.0000e-03	  1.6140e-04	  2.0000e-04	  0.0000e+00	  7.6250e-01	
+          31	  1.0000e-03	  2.0242e-04	  2.0000e-04	  0.0000e+00	  7.8750e-01	
+          32	  1.0000e-03	  2.4790e-04	  2.0000e-04	  0.0000e+00	  8.1250e-01	
+          33	  9.9999e-04	  2.9719e-04	  2.0001e-04	  0.0000e+00	  8.3750e-01	
+          34	  9.9999e-04	  3.4951e-04	  2.0001e-04	  0.0000e+00	  8.6250e-01	
+          35	  9.9998e-04	  4.0403e-04	  2.0002e-04	  0.0000e+00	  8.8750e-01	
+          36	  9.9996e-04	  4.5987e-04	  2.0004e-04	  0.0000e+00	  9.1250e-01	
+          37	  9.9993e-04	  5.1616e-04	  2.0007e-04	  0.0000e+00	  9.3750e-01	
+          38	  9.9988e-04	  5.7209e-04	  2.0012e-04	  0.0000e+00	  9.6250e-01	
+          39	  9.9979e-04	  6.2694e-04	  2.0021e-04	  0.0000e+00	  9.8750e-01	
+          40	  9.9964e-04	  6.8006e-04	  2.0036e-04	  0.0000e+00	  1.0125e+00	
+          41	  9.9940e-04	  7.3093e-04	  2.0060e-04	  0.0000e+00	  1.0375e+00	
+          42	  9.9902e-04	  7.7913e-04	  2.0098e-04	  0.0000e+00	  1.0625e+00	
+          43	  9.9842e-04	  8.2437e-04	  2.0158e-04	  0.0000e+00	  1.0875e+00	
+          44	  9.9749e-04	  8.6644e-04	  2.0251e-04	  0.0000e+00	  1.1125e+00	
+          45	  9.9606e-04	  9.0523e-04	  2.0394e-04	  0.0000e+00	  1.1375e+00	
+          46	  9.9390e-04	  9.4071e-04	  2.0610e-04	  0.0000e+00	  1.1625e+00	
+          47	  9.9067e-04	  9.7294e-04	  2.0933e-04	  0.0000e+00	  1.1875e+00	
+          48	  9.8590e-04	  1.0020e-03	  2.1410e-04	  0.0000e+00	  1.2125e+00	
+          49	  9.7896e-04	  1.0281e-03	  2.2104e-04	  0.0000e+00	  1.2375e+00	
+          50	  9.6900e-04	  1.0513e-03	  2.3100e-04	  0.0000e+00	  1.2625e+00	
+          51	  9.5496e-04	  1.0718e-03	  2.4504e-04	  0.0000e+00	  1.2875e+00	
+          52	  9.3563e-04	  1.0899e-03	  2.6437e-04	  0.0000e+00	  1.3125e+00	
+          53	  9.0974e-04	  1.1058e-03	  2.9026e-04	  0.0000e+00	  1.3375e+00	
+          54	  8.7620e-04	  1.1196e-03	  3.2380e-04	  0.0000e+00	  1.3625e+00	
+          55	  8.3445e-04	  1.1316e-03	  3.6555e-04	  0.0000e+00	  1.3875e+00	
+          56	  7.8479e-04	  1.1420e-03	  4.1521e-04	  0.0000e+00	  1.4125e+00	
+          57	  7.2845e-04	  1.1510e-03	  4.7155e-04	  3.5277e-28	  1.4375e+00	
+          58	  6.6747e-04	  1.1587e-03	  5.3253e-04	  4.2108e-26	  1.4625e+00	
+          59	  6.0423e-04	  1.1652e-03	  5.9577e-04	  2.1113e-24	  1.4875e+00	
+          60	  5.4107e-04	  1.1708e-03	  6.5893e-04	  9.1531e-23	  1.5125e+00	
+          61	  4.7992e-04	  1.1756e-03	  7.2008e-04	  3.5143e-21	  1.5375e+00	
+          62	  4.2217e-04	  1.1796e-03	  7.7783e-04	  1.2072e-19	  1.5625e+00	
+          63	  3.6873e-04	  1.1830e-03	  8.3127e-04	  3.6941e-18	  1.5875e+00	
+          64	  3.2004e-04	  1.1859e-03	  8.7996e-04	  1.0357e-16	  1.6125e+00	
+          65	  2.7623e-04	  1.1883e-03	  9.2377e-04	  2.6573e-15	  1.6375e+00	
+          66	  2.3720e-04	  1.1903e-03	  9.6280e-04	  6.2721e-14	  1.6625e+00	
+          67	  2.0268e-04	  1.1920e-03	  9.9732e-04	  1.4041e-12	  1.6875e+00	
+          68	  1.7232e-04	  1.1934e-03	  1.0277e-03	  2.9709e-11	  1.7125e+00	
+          69	  1.4570e-04	  1.1945e-03	  1.0543e-03	  5.8657e-10	  1.7375e+00	
+          70	  1.2238e-04	  1.1955e-03	  1.0776e-03	  1.1507e-08	  1.7625e+00	
+          71	  1.0193e-04	  1.1963e-03	  1.0977e-03	  2.0826e-07	  1.7875e+00	
+          72	  8.3815e-05	  1.1970e-03	  1.1095e-03	  3.3299e-06	  1.8125e+00	
+          73	  6.6682e-05	  1.1975e-03	  1.0249e-03	  5.4190e-05	  1.8375e+00	
+          74	  5.0532e-05	  1.1980e-03	  7.3505e-04	  2.0721e-04	  1.8625e+00	
+          75	  3.8797e-05	  1.1983e-03	  5.3569e-04	  3.1276e-04	  1.8875e+00	
+          76	  3.0077e-05	  1.1986e-03	  4.0212e-04	  3.8390e-04	  1.9125e+00	
+          77	  2.3445e-05	  1.1989e-03	  3.0685e-04	  4.3485e-04	  1.9375e+00	
+          78	  1.8340e-05	  1.1991e-03	  2.3662e-04	  4.7252e-04	  1.9625e+00	
+          79	  1.4384e-05	  1.1993e-03	  1.8380e-04	  5.0091e-04	  1.9875e+00	
+          80	  1.1303e-05	  1.1994e-03	  1.4355e-04	  5.2257e-04	  2.0125e+00	
+          81	  8.8949e-06	  1.1995e-03	  1.1260e-04	  5.3925e-04	  2.0375e+00	
+          82	  7.0081e-06	  1.1996e-03	  8.8613e-05	  5.5219e-04	  2.0625e+00	
+          83	  5.5269e-06	  1.1997e-03	  6.9934e-05	  5.6227e-04	  2.0875e+00	
+          84	  4.3622e-06	  1.1997e-03	  5.5321e-05	  5.7016e-04	  2.1125e+00	
+          85	  3.4452e-06	  1.1998e-03	  4.3847e-05	  5.7635e-04	  2.1375e+00	
+          86	  2.7225e-06	  1.1998e-03	  3.4813e-05	  5.8123e-04	  2.1625e+00	
+          87	  2.1523e-06	  1.1999e-03	  2.7680e-05	  5.8508e-04	  2.1875e+00	
+          88	  1.7023e-06	  1.1999e-03	  2.2038e-05	  5.8813e-04	  2.2125e+00	
+          89	  1.3467e-06	  1.1999e-03	  1.7565e-05	  5.9054e-04	  2.2375e+00	
+          90	  1.0658e-06	  1.1999e-03	  1.4014e-05	  5.9246e-04	  2.2625e+00	
+          91	  8.4359e-07	  1.1999e-03	  1.1192e-05	  5.9398e-04	  2.2875e+00	
+          92	  6.6787e-07	  1.2000e-03	  8.9443e-06	  5.9519e-04	  2.3125e+00	
+          93	  5.2883e-07	  1.2000e-03	  7.1535e-06	  5.9616e-04	  2.3375e+00	
+          94	  4.1880e-07	  1.2000e-03	  5.7250e-06	  5.9693e-04	  2.3625e+00	
+          95	  3.3169e-07	  1.2000e-03	  4.5844e-06	  5.9754e-04	  2.3875e+00	
+          96	  2.6273e-07	  1.2000e-03	  3.6730e-06	  5.9803e-04	  2.4125e+00	
+          97	  2.0811e-07	  1.2000e-03	  2.9442e-06	  5.9842e-04	  2.4375e+00	
+          98	  1.6486e-07	  1.2000e-03	  2.3611e-06	  5.9874e-04	  2.4625e+00	
+          99	  1.3060e-07	  1.2000e-03	  1.8942e-06	  5.9899e-04	  2.4875e+00	
+         100	  1.0347e-07	  1.2000e-03	  1.5202e-06	  5.9919e-04	  2.5125e+00	
+         101	  8.1970e-08	  1.2000e-03	  1.2205e-06	  5.9935e-04	  2.5375e+00	
+         102	  6.4939e-08	  1.2000e-03	  9.8015e-07	  5.9948e-04	  2.5625e+00	
+         103	  5.1446e-08	  1.2000e-03	  7.8736e-07	  5.9958e-04	  2.5875e+00	
+         104	  4.0756e-08	  1.2000e-03	  6.3266e-07	  5.9966e-04	  2.6125e+00	
+         105	  3.2287e-08	  1.2000e-03	  5.0848e-07	  5.9973e-04	  2.6375e+00	
+         106	  2.5577e-08	  1.2000e-03	  4.0877e-07	  5.9978e-04	  2.6625e+00	
+         107	  2.0260e-08	  1.2000e-03	  3.2868e-07	  5.9983e-04	  2.6875e+00	
+         108	  1.6048e-08	  1.2000e-03	  2.6433e-07	  5.9986e-04	  2.7125e+00	
+         109	  1.2712e-08	  1.2000e-03	  2.1262e-07	  5.9989e-04	  2.7375e+00	
+         110	  1.0068e-08	  1.2000e-03	  1.7105e-07	  5.9991e-04	  2.7625e+00	
+         111	  7.9740e-09	  1.2000e-03	  1.3763e-07	  5.9993e-04	  2.7875e+00	
+         112	  6.3151e-09	  1.2000e-03	  1.1076e-07	  5.9994e-04	  2.8125e+00	
+         113	  5.0010e-09	  1.2000e-03	  8.9141e-08	  5.9995e-04	  2.8375e+00	
+         114	  3.9601e-09	  1.2000e-03	  7.1753e-08	  5.9996e-04	  2.8625e+00	
+         115	  3.1357e-09	  1.2000e-03	  5.7764e-08	  5.9997e-04	  2.8875e+00	
+         116	  2.4828e-09	  1.2000e-03	  4.6507e-08	  5.9998e-04	  2.9125e+00	
+         117	  1.9657e-09	  1.2000e-03	  3.7447e-08	  5.9998e-04	  2.9375e+00	
+         118	  1.5562e-09	  1.2000e-03	  3.0156e-08	  5.9998e-04	  2.9625e+00	
+         119	  1.2319e-09	  1.2000e-03	  2.4286e-08	  5.9999e-04	  2.9875e+00	
+         120	  9.7513e-10	  1.2000e-03	  1.9560e-08	  5.9999e-04	  3.0125e+00	

Sun/examples/ex12.out

@@ -0,0 +1,99 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex12
+  Output file: ex12.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 12.--Advective and diffusive transport of heat and solutes.
+	      Constant boundary condition at one end, closed at other.
+	      The problem is designed so that temperature should equal Na-conc 
+	      (in mmol/kgw) after diffusion. 
+	EXCHANGE_SPECIES
+	  Na+ + X- = NaX
+	    log_k       0.0
+	    gamma      4.0     0.075
+	  H+ + X- = HX
+	    log_k       -99.
+	    gamma      9.0     0.0
+	  K+ + X- = KX
+	    log_k       0.0
+	    gamma       3.5     0.015
+	SOLUTION 0   24.0 mM KNO3
+	    units mol/kgw
+	    temp  0                 # Incoming solution 0C
+	    pH    7.0
+	    pe   12.0   O2(g) -0.67
+	    K    24.e-3
+	    N(5) 24.e-3
+	SOLUTION 1-20   0.001 mM KCl
+	    units mol/kgw
+	    temp 25    # Column is at 25C
+	    pH   7.0
+	    pe  12.0   O2(g) -0.67
+	    K    1e-6
+	    Cl   1e-6
+	EXCHANGE 1-20
+	    KX    0.048
+	TRANSPORT                   # Make column temperature 0C, displace Cl
+	   cells   20
+	   shifts  19
+	   flow_direction  forward
+	   bcond    flux  flux
+	   length  1.0
+	   disp    0.0             # No dispersion
+	   diffc   0.0             # No diffusion
+	   thermal_diffusion   1.0 # No retardation for heat
+	PRINT
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
+WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+	   reset   false
+	END
+	SOLUTION 0   Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+	    units  mol/kgw
+	    temp 24
+	    pH  7.0
+	    pe  12.0   O2(g) -0.67
+	    Na  24.e-3
+	    Cl  24.e-3
+	SOLUTION 20  Same as soln 0 in cell 20 at closed column end (second type boundary cond)
+	    units  mol/kgw
+	    temp 24
+	    pH  7.0
+	    pe  12.0   O2(g) -0.67
+	    Na  24.e-3
+	    Cl  24.e-3
+	EXCHANGE 20
+	    NaX    0.048
+	TRANSPORT                   # Diffuse 24C, NaCl solution from column end
+	   shifts 1
+	   flow_direction diffusion
+	   bcond   constant  closed
+	   thermal_diffusion  3.0  # heat is retarded equal to Na
+	   diffc  0.3e-9           # m^2/s
+	   timest 1.0e+10          # 317 years, 19 substeps will be used
+	SELECTED_OUTPUT
+	   file    ex12.sel
+	   high_precision  true
+	   reset   false
+	   distance    true
+	   temperature    true
+	USER_PUNCH
+	   heading Na_mmol K_mmol Cl_mmol
+	   10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
+	END
+No memory leaks

Sun/examples/ex12.sel

@@ -0,0 +1,44 @@
+              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	
+                 -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+                 -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+                 -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+                 0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 3.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 4.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 5.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 6.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 7.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 8.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                 9.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                10.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                11.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                12.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                13.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                14.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                15.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                16.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
+                18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+                 0.5	  1.686181418415e+01	  1.686181416184e+01	  7.138185829939e+00	  2.011377529332e+01	
+                 1.5	  6.421492325960e+00	  6.421492342616e+00	  1.757850764418e+01	  1.294968671951e+01	
+                 2.5	  1.759908541854e+00	  1.759908557221e+00	  2.224009143309e+01	  7.342808261321e+00	
+                 3.5	  3.571924631562e-01	  3.571924666823e-01	  2.364280752813e+01	  3.623408283684e+00	
+                 4.5	  5.490209781370e-02	  5.490209803302e-02	  2.394509789974e+01	  1.538555967129e+00	
+                 5.5	  6.484238380348e-03	  6.484238322345e-03	  2.399351576095e+01	  5.556625533113e-01	
+                 6.5	  5.926340095484e-04	  5.926339925265e-04	  2.399940736587e+01	  1.684990632469e-01	
+                 7.5	  4.190926756604e-05	  4.190926525116e-05	  2.399995809080e+01	  4.224784404205e-02	
+                 8.5	  2.276345750780e-06	  2.276345548554e-06	  2.399999772377e+01	  8.664946370896e-03	
+                 9.5	  1.396593677778e-07	  1.396593266673e-07	  2.399999986046e+01	  2.055609847093e-03	
+                10.5	  1.138869021831e-06	  1.138868368161e-06	  2.399999886125e+01	  4.374443607427e-03	
+                11.5	  2.090811414205e-05	  2.090810331638e-05	  2.399997909199e+01	  2.044715368548e-02	
+                12.5	  2.951795282278e-04	  2.951793938629e-04	  2.399970482061e+01	  7.995922685941e-02	
+                13.5	  3.221164570742e-03	  3.221163321490e-03	  2.399677883641e+01	  2.567109777341e-01	
+                14.5	  2.715473190226e-02	  2.715472330367e-02	  2.397284527577e+01	  6.850286499844e-01	
+                15.5	  1.753541123879e-01	  1.753540697297e-01	  2.382464592812e+01	  1.533872870596e+00	
+                16.5	  8.525032220200e-01	  8.525030769812e-01	  2.314749691919e+01	  2.902126148041e+00	
+                17.5	  3.032149931402e+00	  3.032149625513e+00	  2.096785036949e+01	  4.663139220104e+00	
+                18.5	  7.550952821146e+00	  7.550952502686e+00	  1.644904749357e+01	  6.385483516941e+00	
+                19.5	  1.235834674495e+01	  1.235834658501e+01	  1.164165341481e+01	  7.468268986482e+00	

Sun/examples/ex12a.out

@@ -0,0 +1,188 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex12a
+  Output file: ex12a.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
+	      Constant boundary condition at one end, closed at other.
+	      The problem is designed so that temperature should equal Na-conc 
+	      (in mmol/kgw) after diffusion. Compares with analytical solution
+	      for 20-cell and 60-cell models.
+	EXCHANGE_SPECIES
+	  Na+ + X- = NaX
+	    log_k       0.0
+	    gamma      4.0     0.075
+	  H+ + X- = HX
+	    log_k       -99.
+	    gamma      9.0     0.0
+	  K+ + X- = KX
+	    log_k       0.0
+	    gamma       3.5     0.015
+	SOLUTION 0   Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+	    units  mol/kgw
+	    temp 24
+	    pH  7.0
+	    pe  12.0   O2(g) -0.67
+	    Na  24.e-3
+	    Cl  24.e-3
+	SOLUTION 1-19   24.0 mM KNO3
+	    units mol/kgw
+	    temp  0                 # Incoming solution 0C
+	    pH    7.0
+	    pe   12.0   O2(g) -0.67
+	    K    24.e-3
+	    N(5) 24.e-3
+	EXCHANGE 1-19
+	    KX    0.048
+	SOLUTION 20  Same as soln 0 in cell 20 at closed column end (second type boundary cond)
+	    units  mol/kgw
+	    temp 24
+	    pH  7.0
+	    pe  12.0   O2(g) -0.67
+	    Na  24.e-3
+	    Cl  24.e-3
+	EXCHANGE 20
+	    NaX    0.048
+	PRINT
+	   reset   false
+	END
+	TRANSPORT                   # Diffuse 24C, NaCl solution from column end
+	   cells   20
+	   shifts 1
+	   flow_direction diffusion
+	   bcond   constant  closed
+	   length  1.0
+	   thermal_diffusion  3.0  # Heat is retarded equal to Na
+	   disp    0.0             # No dispersion
+	   diffc  0.3e-9           # m^2/s
+	   timest 1.0e+10          # 317 years, 19 substeps will be used
+	SELECTED_OUTPUT
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
+WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+	   file    ex12a.sel
+	   high_precision  true
+	   reset   false
+	   distance    true
+	   temperature    true
+	USER_PUNCH
+	  heading Na_mmol K_mmol Cl_mmol Cl-analytic  Na_analytic
+	  10  PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
+	  20  DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429
+	  30  x = DIST
+	  40  if (x > 8.5 OR SIM_TIME <= 0) THEN END
+	  50  IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
+	  60  READ a1, a2, a3, a4, a5
+	  70      REM  calculate error in Cl
+	  80  Arg = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
+	  90  e = 1/(1 + 0.3275911 * Arg)
+	  100 erfc_Cl = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg)
+	  110     REM  calculate error in Na
+	  120 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 3.0))
+	  130 e = 1/(1 + 0.3275911 * Arg)
+	  140 erfc_Na = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg)
+	  150     REM punch results
+	  160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
+	  170 error_Na = 0.024 * erfc_Na - TOT("Na")
+	  180 PUNCH error_Cl, error_Na
+	  190     REM store results
+	  200 j = x - 0.5
+	  210 PUT(error_Cl, SIM_NO, j, 1) 
+	  220 PUT(error_Na, SIM_NO, j, 2) 
+	  500 END
+	END
+	SELECTED_OUTPUT
+	   user_punch false
+	SOLUTION 0  Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+	    units  mol/kgw
+	    temp 24
+	    pH  7.0
+	    pe  12.0   O2(g) -0.67
+	    Na  24.e-3
+	    Cl  24.e-3
+	SOLUTION 1-59   24.0 mM KNO3
+	    units mol/kgw
+	    temp  0                 # Incoming solution 0C
+	    pH    7.0
+	    pe   12.0   O2(g) -0.67
+	    K    24.e-3
+	    N(5) 24.e-3
+	EXCHANGE 1-59
+	    KX    0.048
+	SOLUTION 60  Same as soln 0 in cell 60 at closed column end (second type boundary cond)
+	    units  mol/kgw
+	    temp 24
+	    pH  7.0
+	    pe  12.0   O2(g) -0.67
+	    Na  24.e-3
+	    Cl  24.e-3
+	EXCHANGE 60
+	    NaX    0.048
+	END
+	TRANSPORT                   # Diffuse 24C, NaCl solution from column end
+	   cells   60
+	   shifts 1
+	   flow_direction diffusion
+	   bcond   constant  closed
+	   thermal_diffusion  3.0  # Heat is retarded equal to Na
+	   disp    0.0             # No dispersion
+	   diffc  0.3e-9           # m^2/s
+	   length .33333333333333333
+	   timest 1.0e+10          # 317 years 
+	   punch_cells 1-60
+	SELECTED_OUTPUT
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
+WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
+	   high_precision  true
+	   user_punch true
+	   reset   false
+	   distance    true
+	   temperature    true
+	END
+	SOLUTION                    # Initial solution calculation for pure water
+	PRINT
+	   reset false             # Initial solution calculation not printed
+	   user_print true
+	SELECTED_OUTPUT
+	   high_precision false    # Controls precision for USER_PRINT too.
+	USER_PRINT
+	  10  PRINT "             Error in Cl concentration Error in Na concentration"
+	  20  PRINT "             ------------------------- -------------------------"    
+	  30  PRINT "    Distance      20-cell      60-cell      20-cell      60-cell"
+	  40  PRINT " "
+	  50  FOR j = 0 TO 8
+	  60    PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
+	  70  NEXT j
+	END
+----------------------------------User print-----------------------------------
+
+             Error in Cl concentration Error in Na concentration 
+             ------------------------- ------------------------- 
+    Distance      20-cell      60-cell      20-cell      60-cell 
+  
+  5.0000e-01   4.3817e-06   9.0009e-08   5.0636e-04   3.9397e-05 
+  1.5000e+00   1.7304e-05   1.0407e-06   5.1077e-04   5.5286e-05 
+  2.5000e+00   3.5613e-05   3.2028e-06   9.0486e-05   1.4725e-05 
+  3.5000e+00   4.9599e-05   5.2170e-06  -3.7312e-05  -3.8884e-06 
+  4.5000e+00   5.0063e-05   5.6394e-06  -1.9794e-05  -2.5770e-06 
+  5.5000e+00   3.8208e-05   4.4562e-06  -4.0684e-06  -5.0254e-07 
+  6.5000e+00   2.2627e-05   2.7007e-06  -4.8926e-07  -4.8938e-08 
+  7.5000e+00   1.0547e-05   1.2850e-06  -3.9174e-08  -2.7009e-09 
+  8.5000e+00   3.8231e-06   4.5302e-07  -2.2318e-09  -9.0081e-11 
+
+No memory leaks

Sun/examples/ex12a.sel

@@ -0,0 +1,169 @@
+              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	         Cl-analytic	         Na_analytic	
+                 0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 3.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 4.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 5.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 6.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 7.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 8.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                 9.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                10.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                11.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                12.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                13.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                14.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                15.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                16.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000009e+01	  0.000000000000e+00	
+                19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+                 0.5	  1.686181418415e+01	  1.686181419284e+01	  7.138185798940e+00	  2.011377529332e+01	  4.381717721817e-06	  5.063555346726e-04	
+                 1.5	  6.421492325960e+00	  6.421492401967e+00	  1.757850758482e+01	  1.294968671951e+01	  1.730376465525e-05	  5.107739267532e-04	
+                 2.5	  1.759908541854e+00	  1.759908596887e+00	  2.224009139342e+01	  7.342808261321e+00	  3.561257289983e-05	  9.048612448212e-05	
+                 3.5	  3.571924631562e-01	  3.571924817826e-01	  2.364280751302e+01	  3.623408283684e+00	  4.959925523712e-05	 -3.731213350966e-05	
+                 4.5	  5.490209781370e-02	  5.490210180416e-02	  2.394509789597e+01	  1.538555967129e+00	  5.006313596727e-05	 -1.979378199416e-05	
+                 5.5	  6.484238380348e-03	  6.484238983030e-03	  2.399351576028e+01	  5.556625533113e-01	  3.820767165714e-05	 -4.068366980646e-06	
+                 6.5	  5.926340095484e-04	  5.926340766447e-04	  2.399940736578e+01	  1.684990632469e-01	  2.262672987200e-05	 -4.892608394194e-07	
+                 7.5	  4.190926756604e-05	  4.190927316640e-05	  2.399995809078e+01	  4.224784404205e-02	  1.054699173423e-05	 -3.917411153365e-08	
+                 8.5	  2.276345750780e-06	  2.276346101865e-06	  2.399999772376e+01	  8.664946370896e-03	  3.823149392506e-06	 -2.231772077916e-09	
+                 9.5	  1.396593677778e-07	  1.396593921606e-07	  2.399999986046e+01	  2.055609847093e-03	
+                10.5	  1.138869021831e-06	  1.138869196840e-06	  2.399999886124e+01	  4.374443607427e-03	
+                11.5	  2.090811414205e-05	  2.090811693112e-05	  2.399997909197e+01	  2.044715368548e-02	
+                12.5	  2.951795282278e-04	  2.951795617161e-04	  2.399970482043e+01	  7.995922685941e-02	
+                13.5	  3.221164570742e-03	  3.221164872772e-03	  2.399677883485e+01	  2.567109777341e-01	
+                14.5	  2.715473190226e-02	  2.715473392142e-02	  2.397284526515e+01	  6.850286499844e-01	
+                15.5	  1.753541123879e-01	  1.753541220807e-01	  2.382464587576e+01	  1.533872870596e+00	
+                16.5	  8.525032220200e-01	  8.525032534626e-01	  2.314749674271e+01	  2.902126148041e+00	
+                17.5	  3.032149931402e+00	  3.032149994216e+00	  2.096785000078e+01	  4.663139220104e+00	
+                18.5	  7.550952821146e+00	  7.550952899109e+00	  1.644904709714e+01	  6.385483516941e+00	
+                19.5	  1.235834674495e+01	  1.235834684370e+01	  1.164165315611e+01	  7.468268986482e+00	
+              dist_x	                temp	
+                 -99	  2.400000000000e+01	
+                 -99	  0.000000000000e+00	
+                 -99	  2.400000000000e+01	
+                 -99	  2.400000000000e+01	
+              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	         Cl-analytic	         Na_analytic	
+            0.166667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+            0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             1.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             1.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             2.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             2.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             3.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 3.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             3.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             4.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 4.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             4.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             5.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 5.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             5.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             6.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 6.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             6.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             7.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 7.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             7.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             8.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 8.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             8.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             9.16667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                 9.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             9.83333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             10.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                10.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             10.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             11.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                11.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             11.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             12.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                12.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             12.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             13.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                13.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             13.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             14.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                14.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             14.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             15.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                15.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             15.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             16.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                16.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             16.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             17.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             17.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             18.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             18.8333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             19.1667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+                19.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
+             19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+            0.166667	  2.173421305916e+01	  2.173421306343e+01	  2.265786933713e+00	  2.269804666237e+01	
+                 0.5	  1.732877230198e+01	  1.732877231885e+01	  6.671227673618e+00	  2.011806700231e+01	  9.000873062853e-08	  3.939740866218e-05	
+            0.833333	  1.328083118787e+01	  1.328083122259e+01	  1.071916876673e+01	  1.760855984610e+01	
+             1.16667	  9.764783869793e+00	  9.764783923632e+00	  1.423521606399e+01	  1.521226338251e+01	
+                 1.5	  6.876979954453e+00	  6.876980022636e+00	  1.712301996456e+01	  1.296594983180e+01	  1.040652364160e-06	  5.528630608450e-05	
+             1.83333	  4.633445178532e+00	  4.633445251920e+00	  1.936655473578e+01	  1.089878644688e+01	
+             2.16667	  2.983957613764e+00	  2.983957682799e+00	  2.101604230602e+01	  9.031332911172e+00	
+                 2.5	  1.835670035272e+00	  1.835670093239e+00	  2.216432989702e+01	  7.375218041863e+00	  3.202792358406e-06	  1.472462813043e-05	
+             2.83333	  1.078309641703e+00	  1.078309685856e+00	  2.292169030595e+01	  5.933464823536e+00	
+             3.16667	  6.047271172834e-01	  6.047271481610e-01	  2.339527284513e+01	  4.701369002513e+00	
+                 3.5	  3.237687663205e-01	  3.237687863260e-01	  2.367623120832e+01	  3.667790505378e+00	  5.217033543007e-06	 -3.888438053093e-06	
+             3.83333	  1.655091653734e-01	  1.655091774636e-01	  2.383449081836e+01	  2.816693047508e+00	
+             4.16667	  8.080184009388e-02	  8.080184694439e-02	  2.391919814987e+01	  2.128765884991e+00	
+                 4.5	  3.768529738011e-02	  3.768530103391e-02	  2.396231469660e+01	  1.582979737206e+00	  5.639365889894e-06	 -2.576981223905e-06	
+             4.83333	  1.679748179371e-02	  1.679748363383e-02	  2.398320251464e+01	  1.157961028529e+00	
+             5.16667	  7.158658672534e-03	  7.158659549847e-03	  2.399284133922e+01	  8.331081560779e-01	
+                 5.5	  2.918406916536e-03	  2.918407313331e-03	  2.399708159183e+01	  5.894139758477e-01	  4.456249120743e-06	 -5.025353109470e-07	
+             5.83333	  1.138704483513e-03	  1.138704654056e-03	  2.399886129476e+01	  4.099947290008e-01	
+             6.16667	  4.254614091980e-04	  4.254614789566e-04	  2.399957453813e+01	  2.803535790356e-01	
+                 6.5	  1.523110828875e-04	  1.523111100786e-04	  2.399984768864e+01	  1.884251292313e-01	  2.700663887612e-06	 -4.893787285338e-08	
+             6.83333	  5.227158932778e-05	  5.227159943954e-05	  2.399994772825e+01	  1.244558376472e-01	
+             7.16667	  1.720693829075e-05	  1.720694188206e-05	  2.399998279298e+01	  8.077556918093e-02	
+                 7.5	  5.436060808742e-06	  5.436062028079e-06	  2.399999456390e+01	  5.150981286307e-02	  1.285022913218e-06	 -2.700900395322e-09	
+             7.83333	  1.649087567417e-06	  1.649087963540e-06	  2.399999835090e+01	  3.227276557119e-02	
+             8.16667	  4.806328011003e-07	  4.806329243359e-07	  2.399999951938e+01	  1.987075437176e-02	
+                 8.5	  1.346545980534e-07	  1.346546347973e-07	  2.399999986537e+01	  1.203507596490e-02	  4.530197984976e-07	 -9.008061084852e-11	
+             8.83333	  3.628418612942e-08	  3.628419663780e-08	  2.399999996375e+01	  7.194421703709e-03	
+             9.16667	  9.420115605087e-09	  9.420118494085e-09	  2.399999999061e+01	  4.290208467916e-03	
+                 9.5	  2.409789753518e-09	  2.409790536015e-09	  2.399999999763e+01	  2.633460429579e-03	
+             9.83333	  8.318493065839e-10	  8.318495907164e-10	  2.399999999921e+01	  1.799170182453e-03	
+             10.1667	  1.239138622414e-09	  1.239139029450e-09	  2.399999999880e+01	  1.552911248870e-03	
+                10.5	  4.450121249069e-09	  4.450122620282e-09	  2.399999999559e+01	  1.804410616828e-03	
+             10.8333	  1.697307773631e-08	  1.697308267056e-08	  2.399999998306e+01	  2.583364148394e-03	
+             11.1667	  6.262520065472e-08	  6.262521780825e-08	  2.399999993741e+01	  4.033590225456e-03	
+                11.5	  2.221760110271e-07	  2.221760682136e-07	  2.399999977785e+01	  6.422343300949e-03	
+             11.8333	  7.572168365738e-07	  7.572170191795e-07	  2.399999924281e+01	  1.016200278611e-02	
+             12.1667	  2.477714073998e-06	  2.477714631994e-06	  2.399999752230e+01	  1.584124624556e-02	
+                12.5	  7.778925375184e-06	  7.778927005412e-06	  2.399999222108e+01	  2.426212581439e-02	
+             12.8333	  2.341776426203e-05	  2.341776881132e-05	  2.399997658222e+01	  3.647820852624e-02	
+             13.1667	  6.755207229881e-05	  6.755208441218e-05	  2.399993244787e+01	  5.382725013175e-02	
+                13.5	  1.865949099352e-04	  1.865949406769e-04	  2.399981340498e+01	  7.795002257855e-02	
+             13.8333	  4.931967003130e-04	  4.931967745830e-04	  2.399950680310e+01	  1.107853267574e-01	
+             14.1667	  1.246472753669e-03	  1.246472924261e-03	  2.399875352688e+01	  1.545304347559e-01	
+                14.5	  3.009977094510e-03	  3.009977466523e-03	  2.399699002225e+01	  2.115568175130e-01	
+             14.8333	  6.939537438586e-03	  6.939538207639e-03	  2.399306046140e+01	  2.842735712027e-01	
+             15.1667	  1.526331935379e-02	  1.526332085840e-02	  2.398473667861e+01	  3.749358095681e-01	
+                15.5	  3.200217915009e-02	  3.200218193090e-02	  2.396799781737e+01	  4.854024361712e-01	
+             15.8333	  6.391193399667e-02	  6.391193884267e-02	  2.393608806026e+01	  6.168566584837e-01	
+             16.1667	  1.214834631133e-01	  1.214834710604e-01	  2.387851652783e+01	  7.695123116931e-01	
+                16.5	  2.196089759550e-01	  2.196089881955e-01	  2.378039101048e+01	  9.423379783552e-01	
+             16.8333	  3.772704376914e-01	  3.772704553669e-01	  2.362272954311e+01	  1.132837159798e+00	
+             17.1667	  6.154714589941e-01	  6.154714828922e-01	  2.338452851541e+01	  1.336924520486e+00	
+                17.5	  9.528239860304e-01	  9.528240162733e-01	  2.304717598190e+01	  1.548934044811e+00	
+             17.8333	  1.398887571630e+00	  1.398887607499e+00	  2.260111239061e+01	  1.761784203671e+00	
+             18.1667	  1.946511170344e+00	  1.946511210371e+00	  2.205348878777e+01	  1.967308461518e+00	
+                18.5	  2.565669345631e+00	  2.565669387970e+00	  2.143433061028e+01	  2.156738468785e+00	
+             18.8333	  3.201925616708e+00	  3.201925659659e+00	  2.079807433877e+01	  2.321305007457e+00	
+             19.1667	  3.781994216092e+00	  3.781994258530e+00	  2.021800574010e+01	  2.452901809002e+00	
+                19.5	  4.226690935644e+00	  4.226690977196e+00	  1.977330902162e+01	  2.544743405451e+00	
+             19.8333	  4.468507319433e+00	  4.468507360365e+00	  1.953149263856e+01	  2.591943163049e+00	
+      dist_x	        temp	     Na_mmol	      K_mmol	     Cl_mmol	 Cl-analytic	 Na_analytic	
+         -99	      25.000	  0.0000e+00	  0.0000e+00	  0.0000e+00	

Sun/examples/ex13a.out

@@ -0,0 +1,310 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex13a
+  Output file: ex13a.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
+	                    Implicit definition of first-order exchange model.
+	SOLUTION 0    # 1 mmol/l NaCl
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0    O2(g)   -0.7
+	        Na       1.0    # Na has Retardation = 2
+	        Cl       1.0    # Cl has Retardation = 1, stagnant exchange
+	        N(5)     1.0    # NO3 is conservative
+	END
+-----
+TITLE
+-----
+
+ Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
+                    Implicit definition of first-order exchange model.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 0.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                1.000e-03   1.000e-03
+	N(5)              1.000e-03   1.000e-03
+	Na                1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =  13.605      Equilibrium with O2(g)
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.500e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   4.551e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.000e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.046e-07   1.001e-07    -6.981    -7.000    -0.019
+	H+                1.042e-07   1.000e-07    -6.982    -7.000    -0.018
+	H2O               5.551e+01   9.999e-01     1.744    -0.000     0.000
+Cl               1.000e-03
+	Cl-               1.000e-03   9.576e-04    -3.000    -3.019    -0.019
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.573e-04    -3.000    -3.019    -0.019
+Na               1.000e-03
+	Na+               1.000e-03   9.580e-04    -3.000    -3.019    -0.019
+	NaOH              6.327e-11   6.329e-11   -10.199   -10.199     0.000
+O(0)             4.374e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite           -7.62   -6.04    1.58  NaCl
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+	SOLUTION 1-41  # Column with KNO3
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0   O2(g)    -0.7
+	        K        1.0
+	        N(5)     1.0
+	EXCHANGE 1-41
+	        equilibrate  1
+	        X       1.e-3
+	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
+	        K+ + X- = KX
+	        log_k   0.0
+	        gamma  3.5     0.015
+	END
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	K                 1.000e-03   1.000e-03
+	N(5)              1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =  13.605      Equilibrium with O2(g)
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.000e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.351e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -3.351e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.038e-07   1.001e-07    -6.984    -7.000    -0.016
+	H+                1.034e-07   1.000e-07    -6.985    -7.000    -0.015
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+K                1.000e-03
+	K+                1.000e-03   9.649e-04    -3.000    -3.016    -0.016
+	KOH               3.345e-11   3.346e-11   -10.476   -10.476     0.000
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.647e-04    -3.000    -3.016    -0.016
+O(0)             4.375e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+-------------------------------------------------------
+Beginning of initial exchange-composition calculations.
+-------------------------------------------------------
+
+Exchange 1.	
+
+X                1.000e-03 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 1.	
+Using exchange 1.	Exchange assemblage after simulation 2.
+
+-----------------------------Exchange composition------------------------------
+
+X                1.000e-03 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
+	NH4X              6.872e-63   6.872e-63   6.872e-60    -0.016
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	K                 1.000e-03   1.000e-03
+	N                 1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.605      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.000e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.351e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -3.351e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.038e-07   1.001e-07    -6.984    -7.000    -0.016
+	H+                1.034e-07   1.000e-07    -6.985    -7.000    -0.015
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+K                1.000e-03
+	K+                1.000e-03   9.649e-04    -3.000    -3.016    -0.016
+	KOH               3.345e-11   3.346e-11   -10.476   -10.476     0.000
+N(-3)            0.000e+00
+	NH4+              0.000e+00   0.000e+00   -62.763   -62.779    -0.016
+	NH3               0.000e+00   0.000e+00   -65.023   -65.023     0.000
+N(0)             1.994e-19
+	N2                9.971e-20   9.973e-20   -19.001   -19.001     0.000
+N(3)             2.291e-16
+	NO2-              2.291e-16   2.210e-16   -15.640   -15.656    -0.016
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.647e-04    -3.000    -3.016    -0.016
+O(0)             4.375e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	N2(g)           -15.74  -19.00   -3.26  N2
+	NH3(g)          -66.79  -65.02    1.77  NH3
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 3.
+------------------------------------
+
+	TRANSPORT
+	        cells  20
+	        shifts 5
+	        flow_direction   forward
+	        timest 3600
+	        bcond   flux  flux
+	        diffc  0.0
+	        length 0.1
+	        disp   0.015
+	        stagnant       1  6.8e-6  0.3        0.1
+	PRINT
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
+WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+	        reset false
+	END
+	SOLUTION 0  # Original solution reenters
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0   O2(g)    -0.7
+	        K        1.0
+	        N(5)     1.0
+	TRANSPORT
+	        shifts 10
+	        punch_frequency    10
+	        punch_cells        1-20
+	SELECTED_OUTPUT
+	        file   ex13a.sel
+	        reset  false
+	        solution
+	        distance       true
+	USER_PUNCH
+	        heading Cl_mmol Na_mmol
+	10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
+	END
+No memory leaks

Sun/examples/ex13a.sel

@@ -0,0 +1,42 @@
+        soln	      dist_x	     Cl_mmol	     Na_mmol	
+           0	         -99	  0.0000e+00	  0.0000e+00	
+           1	        0.05	  9.6495e-01	  8.8504e-01	
+           2	        0.15	  9.1812e-01	  6.9360e-01	
+           3	        0.25	  8.4451e-01	  4.3288e-01	
+           4	        0.35	  7.1652e-01	  1.9734e-01	
+           5	        0.45	  4.9952e-01	  6.0705e-02	
+           6	        0.55	  2.4048e-01	  1.1785e-02	
+           7	        0.65	  7.2812e-02	  1.4039e-03	
+           8	        0.75	  1.3132e-02	  9.9324e-05	
+           9	        0.85	  1.2882e-03	  3.8318e-06	
+          10	        0.95	  5.2940e-05	  6.2140e-08	
+          11	        1.05	  0.0000e+00	  0.0000e+00	
+          12	        1.15	  0.0000e+00	  0.0000e+00	
+          13	        1.25	  0.0000e+00	  0.0000e+00	
+          14	        1.35	  0.0000e+00	  0.0000e+00	
+          15	        1.45	  0.0000e+00	  0.0000e+00	
+          16	        1.55	  0.0000e+00	  0.0000e+00	
+          17	        1.65	  0.0000e+00	  0.0000e+00	
+          18	        1.75	  0.0000e+00	  0.0000e+00	
+          19	        1.85	  0.0000e+00	  0.0000e+00	
+          20	        1.95	  0.0000e+00	  0.0000e+00	
+           1	        0.05	  7.5889e-03	  2.0250e-02	
+           2	        0.15	  1.7993e-02	  5.0943e-02	
+           3	        0.25	  3.3135e-02	  1.0209e-01	
+           4	        0.35	  5.3591e-02	  1.7480e-01	
+           5	        0.45	  8.0158e-02	  2.5484e-01	
+           6	        0.55	  1.1396e-01	  3.1308e-01	
+           7	        0.65	  1.5767e-01	  3.2277e-01	
+           8	        0.75	  2.1666e-01	  2.7968e-01	
+           9	        0.85	  2.9573e-01	  2.0468e-01	
+          10	        0.95	  3.8769e-01	  1.2726e-01	
+          11	        1.05	  4.6467e-01	  6.7581e-02	
+          12	        1.15	  4.9243e-01	  3.0745e-02	
+          13	        1.25	  4.5811e-01	  1.1988e-02	
+          14	        1.35	  3.7620e-01	  3.9981e-03	
+          15	        1.45	  2.7323e-01	  1.1366e-03	
+          16	        1.55	  1.7416e-01	  2.7440e-04	
+          17	        1.65	  9.6074e-02	  5.6038e-05	
+          18	        1.75	  4.5211e-02	  9.6477e-06	
+          19	        1.85	  1.7934e-02	  1.3954e-06	
+          20	        1.95	  6.4869e-03	  1.7678e-07	

Sun/examples/ex13b.out

@@ -0,0 +1,430 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex13b
+  Output file: ex13b.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
+	                    Explicit definition of first-order exchange factors.
+	SOLUTION 0    # 1 mmol/l NaCl
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0    O2(g)   -0.7
+	        Na       1.0    # Na has Retardation = 2
+	        Cl       1.0    # Cl has Retardation = 1, stagnant exchange
+	        N(5)     1.0    # NO3 is conservative
+	END
+-----
+TITLE
+-----
+
+ Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
+                    Explicit definition of first-order exchange factors.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 0.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                1.000e-03   1.000e-03
+	N(5)              1.000e-03   1.000e-03
+	Na                1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =  13.605      Equilibrium with O2(g)
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.500e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   4.551e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.000e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.046e-07   1.001e-07    -6.981    -7.000    -0.019
+	H+                1.042e-07   1.000e-07    -6.982    -7.000    -0.018
+	H2O               5.551e+01   9.999e-01     1.744    -0.000     0.000
+Cl               1.000e-03
+	Cl-               1.000e-03   9.576e-04    -3.000    -3.019    -0.019
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.573e-04    -3.000    -3.019    -0.019
+Na               1.000e-03
+	Na+               1.000e-03   9.580e-04    -3.000    -3.019    -0.019
+	NaOH              6.327e-11   6.329e-11   -10.199   -10.199     0.000
+O(0)             4.374e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite           -7.62   -6.04    1.58  NaCl
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+	SOLUTION 1-41  # Column with KNO3
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0   O2(g)    -0.7
+	        K        1.0
+	        N(5)     1.0
+	EXCHANGE 1-41
+	        equilibrate  1
+	        X       1.e-3
+	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
+	        K+ + X- = KX
+	        log_k   0.0
+	        gamma  3.5     0.015
+	END
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	K                 1.000e-03   1.000e-03
+	N(5)              1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =  13.605      Equilibrium with O2(g)
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.000e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.351e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -3.351e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.038e-07   1.001e-07    -6.984    -7.000    -0.016
+	H+                1.034e-07   1.000e-07    -6.985    -7.000    -0.015
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+K                1.000e-03
+	K+                1.000e-03   9.649e-04    -3.000    -3.016    -0.016
+	KOH               3.345e-11   3.346e-11   -10.476   -10.476     0.000
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.647e-04    -3.000    -3.016    -0.016
+O(0)             4.375e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+-------------------------------------------------------
+Beginning of initial exchange-composition calculations.
+-------------------------------------------------------
+
+Exchange 1.	
+
+X                1.000e-03 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 1.	
+Using exchange 1.	Exchange assemblage after simulation 2.
+
+-----------------------------Exchange composition------------------------------
+
+X                1.000e-03 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
+	NH4X              6.872e-63   6.872e-63   6.872e-60    -0.016
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	K                 1.000e-03   1.000e-03
+	N                 1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.605      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.000e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.351e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -3.351e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.038e-07   1.001e-07    -6.984    -7.000    -0.016
+	H+                1.034e-07   1.000e-07    -6.985    -7.000    -0.015
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+K                1.000e-03
+	K+                1.000e-03   9.649e-04    -3.000    -3.016    -0.016
+	KOH               3.345e-11   3.346e-11   -10.476   -10.476     0.000
+N(-3)            0.000e+00
+	NH4+              0.000e+00   0.000e+00   -62.763   -62.779    -0.016
+	NH3               0.000e+00   0.000e+00   -65.023   -65.023     0.000
+N(0)             1.994e-19
+	N2                9.971e-20   9.973e-20   -19.001   -19.001     0.000
+N(3)             2.291e-16
+	NO2-              2.291e-16   2.210e-16   -15.640   -15.656    -0.016
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.647e-04    -3.000    -3.016    -0.016
+O(0)             4.375e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	N2(g)           -15.74  -19.00   -3.26  N2
+	NH3(g)          -66.79  -65.02    1.77  NH3
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 3.
+------------------------------------
+
+	MIX  1
+	  1 .93038
+	      22 .06962       
+	MIX  2
+	         2 .93038
+	      23 .06962
+	MIX  3
+	  3 .93038
+	      24 .06962       
+	MIX  4
+	         4 .93038
+	      25 .06962
+	MIX  5
+	  5 .93038
+	      26 .06962       
+	MIX  6
+	         6 .93038
+	      27 .06962
+	MIX  7
+	  7 .93038
+	      28 .06962       
+	MIX  8
+	         8 .93038
+	      29 .06962
+	MIX  9
+	  9 .93038
+	      30 .06962       
+	MIX 10
+	        10 .93038
+	      31 .06962
+	MIX 11
+	 11 .93038
+	      32 .06962       
+	MIX 12
+	        12 .93038
+	      33 .06962
+	MIX 13
+	 13 .93038
+	      34 .06962       
+	MIX 14
+	        14 .93038
+	      35 .06962
+	MIX 15
+	 15 .93038
+	      36 .06962       
+	MIX 16
+	        16 .93038
+	      37 .06962
+	MIX 17
+	 17 .93038
+	      38 .06962       
+	MIX 18
+	        18 .93038
+	      39 .06962
+	MIX 19
+	 19 .93038
+	      40 .06962       
+	MIX 20
+	        20 .93038
+	      41 .06962
+	MIX 22
+	  1 .20886
+	      22 .79114       
+	MIX 23
+	         2 .20886
+	      23 .79114
+	MIX 24
+	  3 .20886
+	      24 .79114       
+	MIX 25
+	         4 .20886
+	      25 .79114
+	MIX 26
+	  5 .20886
+	      26 .79114       
+	MIX 27
+	         6 .20886
+	      27 .79114
+	MIX 28
+	  7 .20886
+	      28 .79114       
+	MIX 29
+	         8 .20886
+	      29 .79114
+	MIX 30
+	  9 .20886
+	      30 .79114       
+	MIX 31
+	        10 .20886
+	      31 .79114
+	MIX 32
+	 11 .20886
+	      32 .79114       
+	MIX 33
+	        12 .20886
+	      33 .79114
+	MIX 34
+	 13 .20886
+	      34 .79114       
+	MIX 35
+	        14 .20886
+	      35 .79114
+	MIX 36
+	 15 .20886
+	      36 .79114       
+	MIX 37
+	        16 .20886
+	      37 .79114
+	MIX 38
+	 17 .20886
+	      38 .79114       
+	MIX 39
+	        18 .20886
+	      39 .79114
+	MIX 40
+	 19 .20886
+	      40 .79114       
+	MIX 41
+	        20 .20886
+	      41 .79114
+	TRANSPORT
+	        cells  20
+	        shifts  5
+	        flow_direction   forward
+	        timest 3600 
+	        bcond   flux  flux
+	        diffc  0.0
+	        length 0.1
+	        disp   0.015
+	        stagnant   1
+	PRINT
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
+WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+	        reset false
+	END
+	SOLUTION 0  # Original solution reenters
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0   O2(g)    -0.7
+	        K        1.0
+	        N(5)     1.0
+	TRANSPORT
+	        shifts  10
+	        punch_frequency    10
+	        punch_cells  1-20
+	SELECTED_OUTPUT
+	        file   ex13b.sel
+	        reset  false
+	        distance       true
+	        solution
+	USER_PUNCH
+	        heading Cl_mmol Na_mmol
+	10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
+	END
+No memory leaks

Sun/examples/ex13b.sel

@@ -0,0 +1,42 @@
+        soln	      dist_x	     Cl_mmol	     Na_mmol	
+           0	         -99	  0.0000e+00	  0.0000e+00	
+           1	        0.05	  9.6495e-01	  8.8504e-01	
+           2	        0.15	  9.1812e-01	  6.9360e-01	
+           3	        0.25	  8.4451e-01	  4.3288e-01	
+           4	        0.35	  7.1652e-01	  1.9734e-01	
+           5	        0.45	  4.9952e-01	  6.0705e-02	
+           6	        0.55	  2.4048e-01	  1.1785e-02	
+           7	        0.65	  7.2813e-02	  1.4039e-03	
+           8	        0.75	  1.3132e-02	  9.9324e-05	
+           9	        0.85	  1.2882e-03	  3.8318e-06	
+          10	        0.95	  5.2941e-05	  6.2140e-08	
+          11	        1.05	  0.0000e+00	  0.0000e+00	
+          12	        1.15	  0.0000e+00	  0.0000e+00	
+          13	        1.25	  0.0000e+00	  0.0000e+00	
+          14	        1.35	  0.0000e+00	  0.0000e+00	
+          15	        1.45	  0.0000e+00	  0.0000e+00	
+          16	        1.55	  0.0000e+00	  0.0000e+00	
+          17	        1.65	  0.0000e+00	  0.0000e+00	
+          18	        1.75	  0.0000e+00	  0.0000e+00	
+          19	        1.85	  0.0000e+00	  0.0000e+00	
+          20	        1.95	  0.0000e+00	  0.0000e+00	
+           1	        0.05	  7.5889e-03	  2.0249e-02	
+           2	        0.15	  1.7993e-02	  5.0943e-02	
+           3	        0.25	  3.3135e-02	  1.0209e-01	
+           4	        0.35	  5.3590e-02	  1.7480e-01	
+           5	        0.45	  8.0158e-02	  2.5484e-01	
+           6	        0.55	  1.1395e-01	  3.1308e-01	
+           7	        0.65	  1.5766e-01	  3.2277e-01	
+           8	        0.75	  2.1666e-01	  2.7969e-01	
+           9	        0.85	  2.9573e-01	  2.0468e-01	
+          10	        0.95	  3.8768e-01	  1.2727e-01	
+          11	        1.05	  4.6467e-01	  6.7581e-02	
+          12	        1.15	  4.9243e-01	  3.0745e-02	
+          13	        1.25	  4.5811e-01	  1.1988e-02	
+          14	        1.35	  3.7620e-01	  3.9981e-03	
+          15	        1.45	  2.7323e-01	  1.1366e-03	
+          16	        1.55	  1.7416e-01	  2.7440e-04	
+          17	        1.65	  9.6075e-02	  5.6039e-05	
+          18	        1.75	  4.5211e-02	  9.6477e-06	
+          19	        1.85	  1.7934e-02	  1.3954e-06	
+          20	        1.95	  6.4870e-03	  1.7678e-07	

Sun/examples/ex13c.out

@@ -0,0 +1,751 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex13c
+  Output file: ex13c.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
+	                    5 layer stagnant zone with finite differences.
+	SOLUTION 0    # 1 mmol/l NaCl
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0    O2(g)   -0.7
+	        Na       1.0    # Na has Retardation = 2
+	        Cl       1.0    # Cl has Retardation = 1, stagnant exchange
+	        N(5)     1.0    # NO3 is conservative
+	END
+-----
+TITLE
+-----
+
+ Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
+                    5 layer stagnant zone with finite differences.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 0.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Cl                1.000e-03   1.000e-03
+	N(5)              1.000e-03   1.000e-03
+	Na                1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =  13.605      Equilibrium with O2(g)
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.500e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   4.551e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.000e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  = -33.33
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.046e-07   1.001e-07    -6.981    -7.000    -0.019
+	H+                1.042e-07   1.000e-07    -6.982    -7.000    -0.018
+	H2O               5.551e+01   9.999e-01     1.744    -0.000     0.000
+Cl               1.000e-03
+	Cl-               1.000e-03   9.576e-04    -3.000    -3.019    -0.019
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.573e-04    -3.000    -3.019    -0.019
+Na               1.000e-03
+	Na+               1.000e-03   9.580e-04    -3.000    -3.019    -0.019
+	NaOH              6.327e-11   6.329e-11   -10.199   -10.199     0.000
+O(0)             4.374e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite           -7.62   -6.04    1.58  NaCl
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+	SOLUTION 1-121  # Column with KNO3
+	        units           mmol/l
+	        pH       7.0
+	        pe      13.0   O2(g)            -0.7
+	        K        1.0
+	        N(5)     1.0
+	EXCHANGE 1-121
+	        equilibrate  1
+	        X       1.e-3
+	EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX
+	        K+ + X- = KX
+	        log_k           0.0
+	        gamma  3.5     0.015
+	END
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	K                 1.000e-03   1.000e-03
+	N(5)              1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =  13.605      Equilibrium with O2(g)
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.000e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.351e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -3.351e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =   3
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.038e-07   1.001e-07    -6.984    -7.000    -0.016
+	H+                1.034e-07   1.000e-07    -6.985    -7.000    -0.015
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+K                1.000e-03
+	K+                1.000e-03   9.649e-04    -3.000    -3.016    -0.016
+	KOH               3.345e-11   3.346e-11   -10.476   -10.476     0.000
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.647e-04    -3.000    -3.016    -0.016
+O(0)             4.375e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+-------------------------------------------------------
+Beginning of initial exchange-composition calculations.
+-------------------------------------------------------
+
+Exchange 1.	
+
+X                1.000e-03 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 1.	
+Using exchange 1.	Exchange assemblage after simulation 2.
+
+-----------------------------Exchange composition------------------------------
+
+X                1.000e-03 mol
+
+	                               Equiv-    Equivalent      Log 
+	Species             Moles      alents      Fraction     Gamma
+
+	KX                1.000e-03   1.000e-03   1.000e+00    -0.016
+	NH4X              6.872e-63   6.872e-63   6.872e-60    -0.016
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	K                 1.000e-03   1.000e-03
+	N                 1.000e-03   1.000e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000      Charge balance
+                                       pe  =  13.605      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.000e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.351e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -3.351e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550965e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.038e-07   1.001e-07    -6.984    -7.000    -0.016
+	H+                1.034e-07   1.000e-07    -6.985    -7.000    -0.015
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -44.360   -44.360     0.000
+K                1.000e-03
+	K+                1.000e-03   9.649e-04    -3.000    -3.016    -0.016
+	KOH               3.345e-11   3.346e-11   -10.476   -10.476     0.000
+N(-3)            0.000e+00
+	NH4+              0.000e+00   0.000e+00   -62.763   -62.779    -0.016
+	NH3               0.000e+00   0.000e+00   -65.023   -65.023     0.000
+N(0)             1.994e-19
+	N2                9.971e-20   9.973e-20   -19.001   -19.001     0.000
+N(3)             2.291e-16
+	NO2-              2.291e-16   2.210e-16   -15.640   -15.656    -0.016
+N(5)             1.000e-03
+	NO3-              1.000e-03   9.647e-04    -3.000    -3.016    -0.016
+O(0)             4.375e-04
+	O2                2.187e-04   2.188e-04    -3.660    -3.660     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -41.21  -44.36   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	N2(g)           -15.74  -19.00   -3.26  N2
+	NH3(g)          -66.79  -65.02    1.77  NH3
+	O2(g)            -0.70   -3.66   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 3.
+------------------------------------
+
+	MIX    1
+	    1  0.90712
+	   22  0.09288
+	MIX   22
+	    1  0.57098
+	   22  0.21656
+	   42  0.21246
+	MIX   42
+	   22  0.35027
+	   42  0.45270
+	   62  0.19703
+	MIX   62
+	   42  0.38368
+	   62  0.44579
+	   82  0.17053
+	MIX   82
+	   62  0.46286
+	   82  0.42143
+	  102  0.11571
+	MIX  102
+	   82  0.81000
+	  102  0.19000
+	MIX    2
+	    2  0.90712
+	   23  0.09288
+	MIX   23
+	    2  0.57098
+	   23  0.21656
+	   43  0.21246
+	MIX   43
+	   23  0.35027
+	   43  0.45270
+	   63  0.19703
+	MIX   63
+	   43  0.38368
+	   63  0.44579
+	   83  0.17053
+	MIX   83
+	   63  0.46286
+	   83  0.42143
+	  103  0.11571
+	MIX  103
+	   83  0.81000
+	  103  0.19000
+	MIX    3
+	    3  0.90712
+	   24  0.09288
+	MIX   24
+	    3  0.57098
+	   24  0.21656
+	   44  0.21246
+	MIX   44
+	   24  0.35027
+	   44  0.45270
+	   64  0.19703
+	MIX   64
+	   44  0.38368
+	   64  0.44579
+	   84  0.17053
+	MIX   84
+	   64  0.46286
+	   84  0.42143
+	  104  0.11571
+	MIX  104
+	   84  0.81000
+	  104  0.19000
+	MIX    4
+	    4  0.90712
+	   25  0.09288
+	MIX   25
+	    4  0.57098
+	   25  0.21656
+	   45  0.21246
+	MIX   45
+	   25  0.35027
+	   45  0.45270
+	   65  0.19703
+	MIX   65
+	   45  0.38368
+	   65  0.44579
+	   85  0.17053
+	MIX   85
+	   65  0.46286
+	   85  0.42143
+	  105  0.11571
+	MIX  105
+	   85  0.81000
+	  105  0.19000
+	MIX    5
+	    5  0.90712
+	   26  0.09288
+	MIX   26
+	    5  0.57098
+	   26  0.21656
+	   46  0.21246
+	MIX   46
+	   26  0.35027
+	   46  0.45270
+	   66  0.19703
+	MIX   66
+	   46  0.38368
+	   66  0.44579
+	   86  0.17053
+	MIX   86
+	   66  0.46286
+	   86  0.42143
+	  106  0.11571
+	MIX  106
+	   86  0.81000
+	  106  0.19000
+	MIX    6
+	    6  0.90712
+	   27  0.09288
+	MIX   27
+	    6  0.57098
+	   27  0.21656
+	   47  0.21246
+	MIX   47
+	   27  0.35027
+	   47  0.45270
+	   67  0.19703
+	MIX   67
+	   47  0.38368
+	   67  0.44579
+	   87  0.17053
+	MIX   87
+	   67  0.46286
+	   87  0.42143
+	  107  0.11571
+	MIX  107
+	   87  0.81000
+	  107  0.19000
+	MIX    7
+	    7  0.90712
+	   28  0.09288
+	MIX   28
+	    7  0.57098
+	   28  0.21656
+	   48  0.21246
+	MIX   48
+	   28  0.35027
+	   48  0.45270
+	   68  0.19703
+	MIX   68
+	   48  0.38368
+	   68  0.44579
+	   88  0.17053
+	MIX   88
+	   68  0.46286
+	   88  0.42143
+	  108  0.11571
+	MIX  108
+	   88  0.81000
+	  108  0.19000
+	MIX    8
+	    8  0.90712
+	   29  0.09288
+	MIX   29
+	    8  0.57098
+	   29  0.21656
+	   49  0.21246
+	MIX   49
+	   29  0.35027
+	   49  0.45270
+	   69  0.19703
+	MIX   69
+	   49  0.38368
+	   69  0.44579
+	   89  0.17053
+	MIX   89
+	   69  0.46286
+	   89  0.42143
+	  109  0.11571
+	MIX  109
+	   89  0.81000
+	  109  0.19000
+	MIX    9
+	    9  0.90712
+	   30  0.09288
+	MIX   30
+	    9  0.57098
+	   30  0.21656
+	   50  0.21246
+	MIX   50
+	   30  0.35027
+	   50  0.45270
+	   70  0.19703
+	MIX   70
+	   50  0.38368
+	   70  0.44579
+	   90  0.17053
+	MIX   90
+	   70  0.46286
+	   90  0.42143
+	  110  0.11571
+	MIX  110
+	   90  0.81000
+	  110  0.19000
+	MIX   10
+	   10  0.90712
+	   31  0.09288
+	MIX   31
+	   10  0.57098
+	   31  0.21656
+	   51  0.21246
+	MIX   51
+	   31  0.35027
+	   51  0.45270
+	   71  0.19703
+	MIX   71
+	   51  0.38368
+	   71  0.44579
+	   91  0.17053
+	MIX   91
+	   71  0.46286
+	   91  0.42143
+	  111  0.11571
+	MIX  111
+	   91  0.81000
+	  111  0.19000
+	MIX   11
+	   11  0.90712
+	   32  0.09288
+	MIX   32
+	   11  0.57098
+	   32  0.21656
+	   52  0.21246
+	MIX   52
+	   32  0.35027
+	   52  0.45270
+	   72  0.19703
+	MIX   72
+	   52  0.38368
+	   72  0.44579
+	   92  0.17053
+	MIX   92
+	   72  0.46286
+	   92  0.42143
+	  112  0.11571
+	MIX  112
+	   92  0.81000
+	  112  0.19000
+	MIX   12
+	   12  0.90712
+	   33  0.09288
+	MIX   33
+	   12  0.57098
+	   33  0.21656
+	   53  0.21246
+	MIX   53
+	   33  0.35027
+	   53  0.45270
+	   73  0.19703
+	MIX   73
+	   53  0.38368
+	   73  0.44579
+	   93  0.17053
+	MIX   93
+	   73  0.46286
+	   93  0.42143
+	  113  0.11571
+	MIX  113
+	   93  0.81000
+	  113  0.19000
+	MIX   13
+	   13  0.90712
+	   34  0.09288
+	MIX   34
+	   13  0.57098
+	   34  0.21656
+	   54  0.21246
+	MIX   54
+	   34  0.35027
+	   54  0.45270
+	   74  0.19703
+	MIX   74
+	   54  0.38368
+	   74  0.44579
+	   94  0.17053
+	MIX   94
+	   74  0.46286
+	   94  0.42143
+	  114  0.11571
+	MIX  114
+	   94  0.81000
+	  114  0.19000
+	MIX   14
+	   14  0.90712
+	   35  0.09288
+	MIX   35
+	   14  0.57098
+	   35  0.21656
+	   55  0.21246
+	MIX   55
+	   35  0.35027
+	   55  0.45270
+	   75  0.19703
+	MIX   75
+	   55  0.38368
+	   75  0.44579
+	   95  0.17053
+	MIX   95
+	   75  0.46286
+	   95  0.42143
+	  115  0.11571
+	MIX  115
+	   95  0.81000
+	  115  0.19000
+	MIX   15
+	   15  0.90712
+	   36  0.09288
+	MIX   36
+	   15  0.57098
+	   36  0.21656
+	   56  0.21246
+	MIX   56
+	   36  0.35027
+	   56  0.45270
+	   76  0.19703
+	MIX   76
+	   56  0.38368
+	   76  0.44579
+	   96  0.17053
+	MIX   96
+	   76  0.46286
+	   96  0.42143
+	  116  0.11571
+	MIX  116
+	   96  0.81000
+	  116  0.19000
+	MIX   16
+	   16  0.90712
+	   37  0.09288
+	MIX   37
+	   16  0.57098
+	   37  0.21656
+	   57  0.21246
+	MIX   57
+	   37  0.35027
+	   57  0.45270
+	   77  0.19703
+	MIX   77
+	   57  0.38368
+	   77  0.44579
+	   97  0.17053
+	MIX   97
+	   77  0.46286
+	   97  0.42143
+	  117  0.11571
+	MIX  117
+	   97  0.81000
+	  117  0.19000
+	MIX   17
+	   17  0.90712
+	   38  0.09288
+	MIX   38
+	   17  0.57098
+	   38  0.21656
+	   58  0.21246
+	MIX   58
+	   38  0.35027
+	   58  0.45270
+	   78  0.19703
+	MIX   78
+	   58  0.38368
+	   78  0.44579
+	   98  0.17053
+	MIX   98
+	   78  0.46286
+	   98  0.42143
+	  118  0.11571
+	MIX  118
+	   98  0.81000
+	  118  0.19000
+	MIX   18
+	   18  0.90712
+	   39  0.09288
+	MIX   39
+	   18  0.57098
+	   39  0.21656
+	   59  0.21246
+	MIX   59
+	   39  0.35027
+	   59  0.45270
+	   79  0.19703
+	MIX   79
+	   59  0.38368
+	   79  0.44579
+	   99  0.17053
+	MIX   99
+	   79  0.46286
+	   99  0.42143
+	  119  0.11571
+	MIX  119
+	   99  0.81000
+	  119  0.19000
+	MIX   19
+	   19  0.90712
+	   40  0.09288
+	MIX   40
+	   19  0.57098
+	   40  0.21656
+	   60  0.21246
+	MIX   60
+	   40  0.35027
+	   60  0.45270
+	   80  0.19703
+	MIX   80
+	   60  0.38368
+	   80  0.44579
+	  100  0.17053
+	MIX  100
+	   80  0.46286
+	  100  0.42143
+	  120  0.11571
+	MIX  120
+	  100  0.81000
+	  120  0.19000
+	MIX   20
+	   20  0.90712
+	   41  0.09288
+	MIX   41
+	   20  0.57098
+	   41  0.21656
+	   61  0.21246
+	MIX   61
+	   41  0.35027
+	   61  0.45270
+	   81  0.19703
+	MIX   81
+	   61  0.38368
+	   81  0.44579
+	  101  0.17053
+	MIX  101
+	   81  0.46286
+	  101  0.42143
+	  121  0.11571
+	MIX  121
+	  101  0.81000
+	  121  0.19000
+	TRANSPORT
+	        cells  20
+	        shifts 5
+	        flow_direction forward
+	        timest 3600 
+	        tempr  3.0
+	        bcond  flux flux
+	        diffc  0.0
+	        length 0.10
+	        disp   0.015
+	        stagnant   5
+	PRINT
+WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
+WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
+	        reset false
+	END
+	SOLUTION 0  # Original solution reenters
+	        units   mmol/l
+	        pH       7.0
+	        pe      13.0   O2(g)    -0.7
+	        K        1.0
+	        N(5)     1.0
+	TRANSPORT
+	        shifts  10
+	        punch_frequency 10
+	        punch_cells  1-20
+	SELECTED_OUTPUT
+	        file      ex13c.sel
+	        reset     false
+	        solution
+	        distance  true
+	USER_PUNCH
+	        heading Cl_mmol Na_mmol
+	10 PUNCH TOT("Cl")*1000, TOT("Na")*1000
+	END
+No memory leaks

Sun/examples/ex13c.sel

@@ -0,0 +1,42 @@
+        soln	      dist_x	     Cl_mmol	     Na_mmol	
+           0	         -99	  0.0000e+00	  0.0000e+00	
+           1	        0.05	  9.7683e-01	  8.8829e-01	
+           2	        0.15	  9.4255e-01	  6.9066e-01	
+           3	        0.25	  8.7253e-01	  4.2503e-01	
+           4	        0.35	  7.2600e-01	  1.9091e-01	
+           5	        0.45	  4.8246e-01	  5.8021e-02	
+           6	        0.55	  2.2239e-01	  1.1177e-02	
+           7	        0.65	  6.5489e-02	  1.3256e-03	
+           8	        0.75	  1.1639e-02	  9.3569e-05	
+           9	        0.85	  1.1350e-03	  3.6065e-06	
+          10	        0.95	  4.6646e-05	  5.8485e-08	
+          11	        1.05	  0.0000e+00	  0.0000e+00	
+          12	        1.15	  0.0000e+00	  0.0000e+00	
+          13	        1.25	  0.0000e+00	  0.0000e+00	
+          14	        1.35	  0.0000e+00	  0.0000e+00	
+          15	        1.45	  0.0000e+00	  0.0000e+00	
+          16	        1.55	  0.0000e+00	  0.0000e+00	
+          17	        1.65	  0.0000e+00	  0.0000e+00	
+          18	        1.75	  0.0000e+00	  0.0000e+00	
+          19	        1.85	  0.0000e+00	  0.0000e+00	
+          20	        1.95	  0.0000e+00	  0.0000e+00	
+           1	        0.05	  4.7101e-03	  1.6916e-02	
+           2	        0.15	  1.0234e-02	  4.9729e-02	
+           3	        0.25	  1.8109e-02	  1.0883e-01	
+           4	        0.35	  2.9565e-02	  1.9194e-01	
+           5	        0.45	  4.7408e-02	  2.7841e-01	
+           6	        0.55	  7.7191e-02	  3.3492e-01	
+           7	        0.65	  1.2832e-01	  3.3632e-01	
+           8	        0.75	  2.1109e-01	  2.8375e-01	
+           9	        0.85	  3.2572e-01	  2.0251e-01	
+          10	        0.95	  4.4908e-01	  1.2304e-01	
+          11	        1.05	  5.3819e-01	  6.3977e-02	
+          12	        1.15	  5.5716e-01	  2.8554e-02	
+          13	        1.25	  5.0158e-01	  1.0943e-02	
+          14	        1.35	  3.9581e-01	  3.5935e-03	
+          15	        1.45	  2.7424e-01	  1.0078e-03	
+          16	        1.55	  1.6586e-01	  2.4047e-04	
+          17	        1.65	  8.6688e-02	  4.8621e-05	
+          18	        1.75	  3.8743e-02	  8.3007e-06	
+          19	        1.85	  1.4669e-02	  1.1922e-06	
+          20	        1.95	  5.0940e-03	  1.5016e-07	

Sun/examples/ex14.sel

@@ -0,0 +1,202 @@
+        step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	
+           1	  4.6428e-01	  1.6167e-01	  5.4020e+00	  5.0000e-02	  5.3496e+00	
+           1	  5.2071e-04	  3.6797e-04	  1.0345e-01	  2.9703e-04	  7.0358e+00	
+           2	  4.3418e-05	  3.0073e-05	  2.7681e-02	  1.4274e-02	  8.4251e+00	
+           3	  1.6723e-05	  1.0553e-05	  1.5102e-02	  1.7369e-01	  9.0861e+00	
+           4	  1.3810e-05	  8.4300e-06	  1.2580e-02	  3.4749e-01	  9.2687e+00	
+           5	  1.3241e-05	  8.0170e-06	  1.1705e-02	  4.2057e-01	  9.3189e+00	
+           6	  1.3253e-05	  8.0279e-06	  1.1293e-02	  4.3148e-01	  9.3249e+00	
+           7	  1.3481e-05	  8.1962e-06	  1.1055e-02	  4.1548e-01	  9.3142e+00	
+           8	  1.3805e-05	  8.4346e-06	  1.0889e-02	  3.9004e-01	  9.2967e+00	
+           9	  1.4178e-05	  8.7091e-06	  1.0758e-02	  3.6247e-01	  9.2767e+00	
+          10	  1.4581e-05	  9.0053e-06	  1.0645e-02	  3.3557e-01	  9.2558e+00	
+          11	  1.5006e-05	  9.3176e-06	  1.0542e-02	  3.1029e-01	  9.2348e+00	
+          12	  1.5449e-05	  9.6438e-06	  1.0447e-02	  2.8686e-01	  9.2138e+00	
+          13	  1.5911e-05	  9.9834e-06	  1.0358e-02	  2.6525e-01	  9.1929e+00	
+          14	  1.6392e-05	  1.0337e-05	  1.0274e-02	  2.4534e-01	  9.1722e+00	
+          15	  1.6892e-05	  1.0704e-05	  1.0195e-02	  2.2698e-01	  9.1517e+00	
+          16	  1.7412e-05	  1.1087e-05	  1.0119e-02	  2.1004e-01	  9.1314e+00	
+          17	  1.7954e-05	  1.1485e-05	  1.0047e-02	  1.9440e-01	  9.1111e+00	
+          18	  1.8519e-05	  1.1901e-05	  9.9787e-03	  1.7994e-01	  9.0910e+00	
+          19	  1.9109e-05	  1.2335e-05	  9.9131e-03	  1.6656e-01	  9.0710e+00	
+          20	  1.9725e-05	  1.2787e-05	  9.8504e-03	  1.5418e-01	  9.0510e+00	
+          21	  2.0368e-05	  1.3260e-05	  9.7904e-03	  1.4270e-01	  9.0311e+00	
+          22	  2.1041e-05	  1.3755e-05	  9.7328e-03	  1.3206e-01	  9.0112e+00	
+          23	  2.1745e-05	  1.4273e-05	  9.6775e-03	  1.2220e-01	  8.9913e+00	
+          24	  2.2482e-05	  1.4815e-05	  9.6243e-03	  1.1304e-01	  8.9714e+00	
+          25	  2.3254e-05	  1.5383e-05	  9.5731e-03	  1.0454e-01	  8.9515e+00	
+          26	  2.4064e-05	  1.5978e-05	  9.5238e-03	  9.6657e-02	  8.9316e+00	
+          27	  2.4914e-05	  1.6603e-05	  9.4761e-03	  8.9334e-02	  8.9116e+00	
+          28	  2.5807e-05	  1.7260e-05	  9.4301e-03	  8.2534e-02	  8.8916e+00	
+          29	  2.6745e-05	  1.7950e-05	  9.3855e-03	  7.6219e-02	  8.8715e+00	
+          30	  2.7732e-05	  1.8675e-05	  9.3423e-03	  7.0356e-02	  8.8514e+00	
+          31	  2.8770e-05	  1.9439e-05	  9.3004e-03	  6.4912e-02	  8.8312e+00	
+          32	  2.9863e-05	  2.0243e-05	  9.2597e-03	  5.9857e-02	  8.8109e+00	
+          33	  3.1015e-05	  2.1090e-05	  9.2200e-03	  5.5166e-02	  8.7905e+00	
+          34	  3.2230e-05	  2.1983e-05	  9.1814e-03	  5.0812e-02	  8.7699e+00	
+          35	  3.3513e-05	  2.2926e-05	  9.1436e-03	  4.6773e-02	  8.7493e+00	
+          36	  3.4867e-05	  2.3922e-05	  9.1067e-03	  4.3028e-02	  8.7285e+00	
+          37	  3.6299e-05	  2.4975e-05	  9.0705e-03	  3.9555e-02	  8.7076e+00	
+          38	  3.7813e-05	  2.6089e-05	  9.0350e-03	  3.6337e-02	  8.6865e+00	
+          39	  3.9416e-05	  2.7267e-05	  9.0000e-03	  3.3356e-02	  8.6653e+00	
+          40	  4.1113e-05	  2.8516e-05	  8.9656e-03	  3.0597e-02	  8.6439e+00	
+          41	  4.2913e-05	  2.9840e-05	  8.9315e-03	  2.8043e-02	  8.6224e+00	
+          42	  4.4823e-05	  3.1244e-05	  8.8978e-03	  2.5682e-02	  8.6006e+00	
+          43	  4.6851e-05	  3.2736e-05	  8.8643e-03	  2.3500e-02	  8.5787e+00	
+          44	  4.9006e-05	  3.4321e-05	  8.8310e-03	  2.1485e-02	  8.5565e+00	
+          45	  5.1298e-05	  3.6006e-05	  8.7977e-03	  1.9626e-02	  8.5342e+00	
+          46	  5.3738e-05	  3.7800e-05	  8.7644e-03	  1.7911e-02	  8.5116e+00	
+          47	  5.6337e-05	  3.9712e-05	  8.7309e-03	  1.6331e-02	  8.4889e+00	
+          48	  5.9107e-05	  4.1749e-05	  8.6973e-03	  1.4877e-02	  8.4658e+00	
+          49	  6.2064e-05	  4.3924e-05	  8.6633e-03	  1.3539e-02	  8.4426e+00	
+          50	  6.5221e-05	  4.6246e-05	  8.6288e-03	  1.2309e-02	  8.4191e+00	
+          51	  6.8596e-05	  4.8728e-05	  8.5938e-03	  1.1181e-02	  8.3954e+00	
+          52	  7.2206e-05	  5.1383e-05	  8.5581e-03	  1.0146e-02	  8.3714e+00	
+          53	  7.6071e-05	  5.4225e-05	  8.5216e-03	  9.1972e-03	  8.3471e+00	
+          54	  8.0212e-05	  5.7271e-05	  8.4840e-03	  8.3294e-03	  8.3226e+00	
+          55	  8.4653e-05	  6.0537e-05	  8.4454e-03	  7.5361e-03	  8.2978e+00	
+          56	  8.9419e-05	  6.4042e-05	  8.4055e-03	  6.8118e-03	  8.2727e+00	
+          57	  9.4538e-05	  6.7807e-05	  8.3641e-03	  6.1514e-03	  8.2473e+00	
+          58	  1.0004e-04	  7.1853e-05	  8.3211e-03	  5.5498e-03	  8.2217e+00	
+          59	  1.0596e-04	  7.6206e-05	  8.2762e-03	  5.0027e-03	  8.1958e+00	
+          60	  1.1233e-04	  8.0892e-05	  8.2293e-03	  4.5057e-03	  8.1696e+00	
+          61	  1.1919e-04	  8.5939e-05	  8.1800e-03	  4.0548e-03	  8.1431e+00	
+          62	  1.2659e-04	  9.1378e-05	  8.1283e-03	  3.6464e-03	  8.1164e+00	
+          63	  1.3456e-04	  9.7244e-05	  8.0737e-03	  3.2769e-03	  8.0893e+00	
+          64	  1.4317e-04	  1.0357e-04	  8.0161e-03	  2.9432e-03	  8.0621e+00	
+          65	  1.5246e-04	  1.1040e-04	  7.9550e-03	  2.6421e-03	  8.0345e+00	
+          66	  1.6249e-04	  1.1778e-04	  7.8904e-03	  2.3710e-03	  8.0067e+00	
+          67	  1.7301e-04	  1.2608e-04	  7.8205e-03	  2.1257e-03	  7.9786e+00	
+          68	  1.8432e-04	  1.3516e-04	  7.7465e-03	  1.9049e-03	  7.9501e+00	
+          69	  1.9654e-04	  1.4497e-04	  7.6681e-03	  1.7071e-03	  7.9214e+00	
+          70	  2.0974e-04	  1.5559e-04	  7.5847e-03	  1.5302e-03	  7.8925e+00	
+          71	  2.2397e-04	  1.6707e-04	  7.4960e-03	  1.3724e-03	  7.8636e+00	
+          72	  2.3933e-04	  1.7947e-04	  7.4015e-03	  1.2317e-03	  7.8345e+00	
+          73	  2.5587e-04	  1.9285e-04	  7.3009e-03	  1.1064e-03	  7.8054e+00	
+          74	  2.7370e-04	  2.0729e-04	  7.1938e-03	  9.9507e-04	  7.7763e+00	
+          75	  2.9288e-04	  2.2286e-04	  7.0799e-03	  8.9618e-04	  7.7472e+00	
+          76	  3.1349e-04	  2.3961e-04	  6.9590e-03	  8.0843e-04	  7.7182e+00	
+          77	  3.3561e-04	  2.5763e-04	  6.8306e-03	  7.3066e-04	  7.6893e+00	
+          78	  3.5933e-04	  2.7696e-04	  6.6948e-03	  6.6179e-04	  7.6606e+00	
+          79	  3.8469e-04	  2.9767e-04	  6.5512e-03	  6.0086e-04	  7.6321e+00	
+          80	  4.1177e-04	  3.1980e-04	  6.3998e-03	  5.4698e-04	  7.6039e+00	
+          81	  4.4060e-04	  3.4340e-04	  6.2406e-03	  4.9938e-04	  7.5760e+00	
+          82	  4.7122e-04	  3.6849e-04	  6.0737e-03	  4.5735e-04	  7.5485e+00	
+          83	  5.0365e-04	  3.9509e-04	  5.8993e-03	  4.2027e-04	  7.5215e+00	
+          84	  5.3788e-04	  4.2320e-04	  5.7176e-03	  3.8756e-04	  7.4950e+00	
+          85	  5.7386e-04	  4.5277e-04	  5.5290e-03	  3.5874e-04	  7.4691e+00	
+          86	  6.1156e-04	  4.8377e-04	  5.3342e-03	  3.3335e-04	  7.4438e+00	
+          87	  6.5087e-04	  5.1613e-04	  5.1337e-03	  3.1101e-04	  7.4193e+00	
+          88	  6.9168e-04	  5.4973e-04	  4.9284e-03	  2.9135e-04	  7.3955e+00	
+          89	  7.3384e-04	  5.8447e-04	  4.7190e-03	  2.7407e-04	  7.3726e+00	
+          90	  7.7716e-04	  6.2017e-04	  4.5066e-03	  2.5890e-04	  7.3505e+00	
+          91	  8.2146e-04	  6.5669e-04	  4.2923e-03	  2.4559e-04	  7.3293e+00	
+          92	  8.6649e-04	  6.9381e-04	  4.0771e-03	  2.3392e-04	  7.3090e+00	
+          93	  9.1201e-04	  7.3133e-04	  3.8623e-03	  2.2372e-04	  7.2897e+00	
+          94	  9.5775e-04	  7.6903e-04	  3.6490e-03	  2.1480e-04	  7.2714e+00	
+          95	  1.0035e-03	  8.0669e-04	  3.4384e-03	  2.0702e-04	  7.2541e+00	
+          96	  1.0489e-03	  8.4407e-04	  3.2315e-03	  2.0024e-04	  7.2377e+00	
+          97	  1.0937e-03	  8.8096e-04	  3.0295e-03	  1.9436e-04	  7.2223e+00	
+          98	  1.1377e-03	  9.1715e-04	  2.8333e-03	  1.8926e-04	  7.2079e+00	
+          99	  1.1807e-03	  9.5246e-04	  2.6436e-03	  1.8485e-04	  7.1945e+00	
+         100	  1.2224e-03	  9.8670e-04	  2.4613e-03	  1.8105e-04	  7.1819e+00	
+         101	  1.2628e-03	  1.0197e-03	  2.2869e-03	  1.7780e-04	  7.1703e+00	
+         102	  1.3015e-03	  1.0514e-03	  2.1208e-03	  1.7501e-04	  7.1595e+00	
+         103	  1.3386e-03	  1.0817e-03	  1.9634e-03	  1.7264e-04	  7.1495e+00	
+         104	  1.3740e-03	  1.1105e-03	  1.8148e-03	  1.7063e-04	  7.1403e+00	
+         105	  1.4074e-03	  1.1377e-03	  1.6752e-03	  1.6893e-04	  7.1318e+00	
+         106	  1.4391e-03	  1.1633e-03	  1.5444e-03	  1.6752e-04	  7.1239e+00	
+         107	  1.4689e-03	  1.1874e-03	  1.4225e-03	  1.6634e-04	  7.1168e+00	
+         108	  1.4968e-03	  1.2099e-03	  1.3090e-03	  1.6537e-04	  7.1102e+00	
+         109	  1.5229e-03	  1.2309e-03	  1.2038e-03	  1.6458e-04	  7.1042e+00	
+         110	  1.5472e-03	  1.2503e-03	  1.1066e-03	  1.6394e-04	  7.0987e+00	
+         111	  1.5699e-03	  1.2683e-03	  1.0170e-03	  1.6344e-04	  7.0937e+00	
+         112	  1.5909e-03	  1.2849e-03	  9.3458e-04	  1.6305e-04	  7.0891e+00	
+         113	  1.6103e-03	  1.3002e-03	  8.5895e-04	  1.6275e-04	  7.0850e+00	
+         114	  1.6282e-03	  1.3143e-03	  7.8970e-04	  1.6254e-04	  7.0812e+00	
+         115	  1.6448e-03	  1.3271e-03	  7.2642e-04	  1.6239e-04	  7.0777e+00	
+         116	  1.6600e-03	  1.3389e-03	  6.6867e-04	  1.6229e-04	  7.0746e+00	
+         117	  1.6740e-03	  1.3496e-03	  6.1608e-04	  1.6225e-04	  7.0718e+00	
+         118	  1.6868e-03	  1.3594e-03	  5.6824e-04	  1.6224e-04	  7.0692e+00	
+         119	  1.6986e-03	  1.3682e-03	  5.2478e-04	  1.6226e-04	  7.0669e+00	
+         120	  1.7093e-03	  1.3763e-03	  4.8535e-04	  1.6230e-04	  7.0648e+00	
+         121	  1.7192e-03	  1.3836e-03	  4.4962e-04	  1.6236e-04	  7.0629e+00	
+         122	  1.7282e-03	  1.3901e-03	  4.1726e-04	  1.6244e-04	  7.0612e+00	
+         123	  1.7365e-03	  1.3960e-03	  3.8800e-04	  1.6252e-04	  7.0596e+00	
+         124	  1.7441e-03	  1.4014e-03	  3.6155e-04	  1.6262e-04	  7.0582e+00	
+         125	  1.7509e-03	  1.4062e-03	  3.3765e-04	  1.6272e-04	  7.0569e+00	
+         126	  1.7572e-03	  1.4105e-03	  3.1609e-04	  1.6282e-04	  7.0558e+00	
+         127	  1.7630e-03	  1.4143e-03	  2.9664e-04	  1.6292e-04	  7.0547e+00	
+         128	  1.7683e-03	  1.4178e-03	  2.7910e-04	  1.6302e-04	  7.0538e+00	
+         129	  1.7731e-03	  1.4208e-03	  2.6330e-04	  1.6312e-04	  7.0529e+00	
+         130	  1.7774e-03	  1.4236e-03	  2.4907e-04	  1.6321e-04	  7.0522e+00	
+         131	  1.7815e-03	  1.4260e-03	  2.3626e-04	  1.6331e-04	  7.0515e+00	
+         132	  1.7851e-03	  1.4281e-03	  2.2472e-04	  1.6339e-04	  7.0509e+00	
+         133	  1.7885e-03	  1.4300e-03	  2.1435e-04	  1.6348e-04	  7.0503e+00	
+         134	  1.7916e-03	  1.4317e-03	  2.0502e-04	  1.6356e-04	  7.0498e+00	
+         135	  1.7944e-03	  1.4331e-03	  1.9662e-04	  1.6364e-04	  7.0494e+00	
+         136	  1.7970e-03	  1.4344e-03	  1.8908e-04	  1.6371e-04	  7.0490e+00	
+         137	  1.7994e-03	  1.4355e-03	  1.8230e-04	  1.6377e-04	  7.0486e+00	
+         138	  1.8016e-03	  1.4364e-03	  1.7621e-04	  1.6384e-04	  7.0483e+00	
+         139	  1.8036e-03	  1.4372e-03	  1.7073e-04	  1.6390e-04	  7.0480e+00	
+         140	  1.8055e-03	  1.4379e-03	  1.6582e-04	  1.6395e-04	  7.0477e+00	
+         141	  1.8072e-03	  1.4385e-03	  1.6140e-04	  1.6400e-04	  7.0475e+00	
+         142	  1.8088e-03	  1.4390e-03	  1.5743e-04	  1.6405e-04	  7.0473e+00	
+         143	  1.8103e-03	  1.4394e-03	  1.5387e-04	  1.6409e-04	  7.0471e+00	
+         144	  1.8117e-03	  1.4397e-03	  1.5068e-04	  1.6413e-04	  7.0469e+00	
+         145	  1.8130e-03	  1.4399e-03	  1.4780e-04	  1.6417e-04	  7.0467e+00	
+         146	  1.8142e-03	  1.4401e-03	  1.4523e-04	  1.6421e-04	  7.0466e+00	
+         147	  1.8153e-03	  1.4402e-03	  1.4291e-04	  1.6424e-04	  7.0465e+00	
+         148	  1.8164e-03	  1.4402e-03	  1.4084e-04	  1.6427e-04	  7.0464e+00	
+         149	  1.8174e-03	  1.4402e-03	  1.3897e-04	  1.6429e-04	  7.0463e+00	
+         150	  1.8183e-03	  1.4402e-03	  1.3730e-04	  1.6432e-04	  7.0462e+00	
+         151	  1.8192e-03	  1.4401e-03	  1.3580e-04	  1.6434e-04	  7.0461e+00	
+         152	  1.8200e-03	  1.4400e-03	  1.3445e-04	  1.6436e-04	  7.0461e+00	
+         153	  1.8208e-03	  1.4399e-03	  1.3325e-04	  1.6438e-04	  7.0460e+00	
+         154	  1.8216e-03	  1.4397e-03	  1.3216e-04	  1.6440e-04	  7.0459e+00	
+         155	  1.8223e-03	  1.4396e-03	  1.3119e-04	  1.6441e-04	  7.0459e+00	
+         156	  1.8230e-03	  1.4394e-03	  1.3032e-04	  1.6443e-04	  7.0459e+00	
+         157	  1.8236e-03	  1.4391e-03	  1.2953e-04	  1.6444e-04	  7.0458e+00	
+         158	  1.8243e-03	  1.4389e-03	  1.2883e-04	  1.6446e-04	  7.0458e+00	
+         159	  1.8249e-03	  1.4386e-03	  1.2820e-04	  1.6447e-04	  7.0458e+00	
+         160	  1.8255e-03	  1.4384e-03	  1.2763e-04	  1.6448e-04	  7.0457e+00	
+         161	  1.8260e-03	  1.4381e-03	  1.2713e-04	  1.6449e-04	  7.0457e+00	
+         162	  1.8266e-03	  1.4378e-03	  1.2667e-04	  1.6450e-04	  7.0457e+00	
+         163	  1.8271e-03	  1.4375e-03	  1.2626e-04	  1.6451e-04	  7.0457e+00	
+         164	  1.8276e-03	  1.4372e-03	  1.2590e-04	  1.6451e-04	  7.0457e+00	
+         165	  1.8281e-03	  1.4369e-03	  1.2557e-04	  1.6452e-04	  7.0457e+00	
+         166	  1.8286e-03	  1.4366e-03	  1.2527e-04	  1.6453e-04	  7.0457e+00	
+         167	  1.8291e-03	  1.4363e-03	  1.2501e-04	  1.6453e-04	  7.0456e+00	
+         168	  1.8296e-03	  1.4360e-03	  1.2477e-04	  1.6454e-04	  7.0456e+00	
+         169	  1.8300e-03	  1.4356e-03	  1.2456e-04	  1.6454e-04	  7.0456e+00	
+         170	  1.8305e-03	  1.4353e-03	  1.2437e-04	  1.6455e-04	  7.0456e+00	
+         171	  1.8309e-03	  1.4350e-03	  1.2420e-04	  1.6455e-04	  7.0456e+00	
+         172	  1.8313e-03	  1.4347e-03	  1.2404e-04	  1.6456e-04	  7.0456e+00	
+         173	  1.8318e-03	  1.4343e-03	  1.2390e-04	  1.6456e-04	  7.0456e+00	
+         174	  1.8322e-03	  1.4340e-03	  1.2378e-04	  1.6456e-04	  7.0456e+00	
+         175	  1.8326e-03	  1.4337e-03	  1.2367e-04	  1.6457e-04	  7.0456e+00	
+         176	  1.8330e-03	  1.4333e-03	  1.2357e-04	  1.6457e-04	  7.0456e+00	
+         177	  1.8334e-03	  1.4330e-03	  1.2348e-04	  1.6457e-04	  7.0456e+00	
+         178	  1.8338e-03	  1.4327e-03	  1.2340e-04	  1.6458e-04	  7.0456e+00	
+         179	  1.8342e-03	  1.4323e-03	  1.2333e-04	  1.6458e-04	  7.0457e+00	
+         180	  1.8346e-03	  1.4320e-03	  1.2326e-04	  1.6458e-04	  7.0457e+00	
+         181	  1.8349e-03	  1.4317e-03	  1.2321e-04	  1.6458e-04	  7.0457e+00	
+         182	  1.8353e-03	  1.4313e-03	  1.2315e-04	  1.6459e-04	  7.0457e+00	
+         183	  1.8357e-03	  1.4310e-03	  1.2311e-04	  1.6459e-04	  7.0457e+00	
+         184	  1.8360e-03	  1.4307e-03	  1.2306e-04	  1.6459e-04	  7.0457e+00	
+         185	  1.8364e-03	  1.4304e-03	  1.2303e-04	  1.6459e-04	  7.0457e+00	
+         186	  1.8368e-03	  1.4300e-03	  1.2299e-04	  1.6460e-04	  7.0457e+00	
+         187	  1.8371e-03	  1.4297e-03	  1.2296e-04	  1.6460e-04	  7.0457e+00	
+         188	  1.8375e-03	  1.4294e-03	  1.2294e-04	  1.6460e-04	  7.0457e+00	
+         189	  1.8378e-03	  1.4291e-03	  1.2291e-04	  1.6460e-04	  7.0457e+00	
+         190	  1.8382e-03	  1.4287e-03	  1.2289e-04	  1.6460e-04	  7.0457e+00	
+         191	  1.8385e-03	  1.4284e-03	  1.2287e-04	  1.6460e-04	  7.0457e+00	
+         192	  1.8388e-03	  1.4281e-03	  1.2285e-04	  1.6461e-04	  7.0457e+00	
+         193	  1.8392e-03	  1.4278e-03	  1.2284e-04	  1.6461e-04	  7.0457e+00	
+         194	  1.8395e-03	  1.4275e-03	  1.2282e-04	  1.6461e-04	  7.0457e+00	
+         195	  1.8398e-03	  1.4272e-03	  1.2281e-04	  1.6461e-04	  7.0457e+00	
+         196	  1.8402e-03	  1.4269e-03	  1.2280e-04	  1.6461e-04	  7.0458e+00	
+         197	  1.8405e-03	  1.4266e-03	  1.2279e-04	  1.6461e-04	  7.0458e+00	
+         198	  1.8408e-03	  1.4263e-03	  1.2278e-04	  1.6462e-04	  7.0458e+00	
+         199	  1.8411e-03	  1.4260e-03	  1.2277e-04	  1.6462e-04	  7.0458e+00	
+         200	  1.8415e-03	  1.4257e-03	  1.2276e-04	  1.6462e-04	  7.0458e+00	

Sun/examples/ex15.sel

@@ -0,0 +1,78 @@
+         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	     m_Nta-3	    m_CoNta-	    m_HNta-2	      m_Co+2	       hours	     Co_sorb	  CoNta_sorb	     Biomass	
+           1	      transp	          10	         9.5	           0	           0	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  5.0000e-01	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           1	      transp	          10	         9.5	        3600	           1	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  1.5000e+00	  0.0000e+00	  0.0000e+00	  1.3572e-04	
+           1	      transp	          10	         9.5	        7200	           2	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.5000e+00	  0.0000e+00	  0.0000e+00	  1.3544e-04	
+           1	      transp	          10	         9.5	       10800	           3	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.5000e+00	  0.0000e+00	  0.0000e+00	  1.3515e-04	
+           1	      transp	          10	         9.5	       14400	           4	           6	     14.3937	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  4.5000e+00	  0.0000e+00	  0.0000e+00	  1.3487e-04	
+           1	      transp	          10	         9.5	       18000	           5	           6	     14.3937	  4.1637e-17	  4.8355e-19	  8.3076e-13	  2.3172e-14	  5.5000e+00	  6.1781e-18	  1.4377e-22	  1.3459e-04	
+           1	      transp	          10	         9.5	       21600	           6	     6.00019	     14.3935	  5.3587e-15	  7.6672e-15	  1.0687e-10	  2.8548e-12	  6.5000e+00	  1.0994e-15	  2.6066e-18	  1.3431e-04	
+           1	      transp	          10	         9.5	       25200	           7	     6.00441	     14.3893	  1.1039e-13	  3.4338e-12	  2.1803e-09	  6.2065e-11	  7.5000e+00	  2.2731e-14	  9.7754e-16	  1.3406e-04	
+           1	      transp	          10	         9.5	       28800	           8	     6.03587	     14.3576	  8.7248e-13	  1.8088e-10	  1.6028e-08	  4.1366e-10	  8.5000e+00	  1.5703e-13	  4.8045e-14	  1.3399e-04	
+           1	      transp	          10	         9.5	       32400	           9	     6.12883	      14.264	  3.7779e-12	  1.9561e-09	  5.6030e-08	  1.0331e-09	  9.5000e+00	  4.8525e-13	  5.5433e-13	  1.3445e-04	
+           1	      transp	          10	         9.5	       36000	          10	      6.2369	     14.1549	  9.6448e-12	  8.0004e-09	  1.1153e-07	  1.6551e-09	  1.0500e+01	  9.8421e-13	  2.4608e-12	  1.3556e-04	
+           1	      transp	          10	         9.5	       39600	          11	     6.30614	     14.0851	  1.5152e-11	  2.0272e-08	  1.4940e-07	  2.6695e-09	  1.1500e+01	  1.7623e-12	  6.7849e-12	  1.3707e-04	
+           1	      transp	          10	         9.5	       43200	          12	     6.35376	     14.0371	  1.9799e-11	  4.1065e-08	  1.7494e-07	  4.1384e-09	  1.2500e+01	  2.9364e-12	  1.4662e-11	  1.3886e-04	
+           1	      transp	          10	         9.5	       46800	          13	      6.3909	     13.9998	  2.3996e-11	  7.2616e-08	  1.9464e-07	  6.0380e-09	  1.3500e+01	  4.6059e-12	  2.7261e-11	  1.4085e-04	
+           1	      transp	          10	         9.5	       50400	          14	      6.4217	     13.9688	  2.7923e-11	  1.1683e-07	  2.1099e-07	  8.3484e-09	  1.4500e+01	  6.8561e-12	  4.5675e-11	  1.4301e-04	
+           1	      transp	          10	         9.5	       54000	          15	     6.44804	     13.9423	  3.1619e-11	  1.7515e-07	  2.2486e-07	  1.1052e-08	  1.5500e+01	  9.7615e-12	  7.0827e-11	  1.4533e-04	
+           1	      transp	          10	         9.5	       57600	          16	     6.47097	     13.9193	  3.5087e-11	  2.4844e-07	  2.3669e-07	  1.4128e-08	  1.6500e+01	  1.3385e-11	  1.0340e-10	  1.4778e-04	
+           1	      transp	          10	         9.5	       61200	          17	     6.49117	     13.8989	  3.8321e-11	  3.3699e-07	  2.4675e-07	  1.7546e-08	  1.7500e+01	  1.7779e-11	  1.4381e-10	  1.5036e-04	
+           1	      transp	          10	         9.5	       64800	          18	     6.50914	     13.8808	  4.1316e-11	  4.4051e-07	  2.5526e-07	  2.1274e-08	  1.8500e+01	  2.2982e-11	  1.9215e-10	  1.5306e-04	
+           1	      transp	          10	         9.5	       68400	          19	     6.52519	     13.8647	  4.4065e-11	  5.5820e-07	  2.6236e-07	  2.5276e-08	  1.9500e+01	  2.9022e-11	  2.4826e-10	  1.5586e-04	
+           1	      transp	          10	         9.5	       72000	          20	     6.53959	     13.8502	  4.6562e-11	  6.8880e-07	  2.6819e-07	  2.9517e-08	  2.0500e+01	  3.5915e-11	  3.1170e-10	  1.5876e-04	
+           2	      transp	          10	         9.5	       72000	           0	     6.53959	     13.8502	  4.6562e-11	  6.8880e-07	  2.6819e-07	  2.9517e-08	  2.0500e+01	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	      transp	          10	         9.5	       75600	           1	     6.55254	     13.8371	  4.8804e-11	  8.3068e-07	  2.7284e-07	  3.3961e-08	  2.1500e+01	  4.3669e-11	  3.8179e-10	  1.6174e-04	
+           2	      transp	          10	         9.5	       79200	           2	     6.56419	     13.8254	  5.0791e-11	  9.8198e-07	  2.7644e-07	  3.8576e-08	  2.2500e+01	  5.2280e-11	  4.5769e-10	  1.6481e-04	
+           2	      transp	          10	         9.5	       82800	           3	     6.57469	     13.8148	  5.2526e-11	  1.1406e-06	  2.7905e-07	  4.3329e-08	  2.3500e+01	  6.1739e-11	  5.3842e-10	  1.6796e-04	
+           2	      transp	          10	         9.5	       86400	           4	     6.58413	     13.8053	  5.4012e-11	  1.3046e-06	  2.8077e-07	  4.8193e-08	  2.4500e+01	  7.2027e-11	  6.2293e-10	  1.7117e-04	
+           2	      transp	          10	         9.5	       90000	           5	     6.59263	     13.7967	  5.5256e-11	  1.4717e-06	  2.8168e-07	  5.3142e-08	  2.5500e+01	  8.3123e-11	  7.1013e-10	  1.7444e-04	
+           2	      transp	          10	         9.5	       93600	           6	     6.60028	      13.789	  5.6269e-11	  1.6400e-06	  2.8183e-07	  5.8153e-08	  2.6500e+01	  9.4998e-11	  7.9893e-10	  1.7778e-04	
+           2	      transp	          10	         9.5	       97200	           7	     6.60754	     13.7817	  5.7056e-11	  1.8075e-06	  2.8103e-07	  6.3208e-08	  2.7500e+01	  1.0762e-10	  8.8826e-10	  1.8116e-04	
+           2	      transp	          10	         9.5	      100800	           8	     6.61795	     13.7713	  5.7637e-11	  1.9718e-06	  2.7717e-07	  6.8258e-08	  2.8500e+01	  1.2096e-10	  9.7697e-10	  1.8457e-04	
+           2	      transp	          10	         9.5	      104400	           9	     6.64212	     13.7473	  5.8212e-11	  2.1299e-06	  2.6478e-07	  7.3002e-08	  2.9500e+01	  1.3490e-10	  1.0636e-09	  1.8791e-04	
+           2	      transp	          10	         9.5	      108000	          10	      6.6795	     13.7103	  5.8949e-11	  2.2783e-06	  2.4602e-07	  7.7114e-08	  3.0500e+01	  1.4924e-10	  1.1465e-09	  1.9109e-04	
+           2	      transp	          10	         9.5	      111600	          11	     6.69156	     13.6985	  5.8746e-11	  2.4117e-06	  2.3846e-07	  8.1911e-08	  3.1500e+01	  1.6415e-10	  1.2236e-09	  1.9424e-04	
+           2	      transp	          10	         9.5	      115200	          12	     6.68638	     13.7039	  5.7684e-11	  2.5260e-06	  2.3696e-07	  8.7374e-08	  3.2500e+01	  1.7978e-10	  1.2925e-09	  1.9741e-04	
+           2	      transp	          10	         9.5	      118800	          13	     6.67462	     13.7157	  5.6097e-11	  2.6183e-06	  2.3676e-07	  9.3127e-08	  3.3500e+01	  1.9616e-10	  1.3514e-09	  2.0062e-04	
+           2	      transp	          10	         9.5	      122400	          14	     6.66009	     13.7304	  5.4144e-11	  2.6860e-06	  2.3630e-07	  9.8982e-08	  3.4500e+01	  2.1330e-10	  1.3987e-09	  2.0387e-04	
+           2	      transp	          10	         9.5	      126000	          15	     6.64373	     13.7469	  5.1900e-11	  2.7276e-06	  2.3520e-07	  1.0486e-07	  3.5500e+01	  2.3114e-10	  1.4332e-09	  2.0716e-04	
+           2	      transp	          10	         9.5	      129600	          16	     6.62579	     13.7649	  4.9419e-11	  2.7424e-06	  2.3341e-07	  1.1072e-07	  3.6500e+01	  2.4964e-10	  1.4540e-09	  2.1047e-04	
+           2	      transp	          10	         9.5	      133200	          17	     6.60638	     13.7845	  4.6754e-11	  2.7304e-06	  2.3091e-07	  1.1652e-07	  3.7500e+01	  2.6875e-10	  1.4608e-09	  2.1379e-04	
+           2	      transp	          10	         9.5	      136800	          18	     6.58562	     13.8054	  4.3956e-11	  2.6927e-06	  2.2772e-07	  1.2223e-07	  3.8500e+01	  2.8841e-10	  1.4537e-09	  2.1712e-04	
+           2	      transp	          10	         9.5	      140400	          19	     6.56361	     13.8275	  4.1075e-11	  2.6309e-06	  2.2386e-07	  1.2780e-07	  3.9500e+01	  3.0854e-10	  1.4333e-09	  2.2044e-04	
+           2	      transp	          10	         9.5	      144000	          20	     6.54047	     13.8508	  3.8158e-11	  2.5474e-06	  2.1934e-07	  1.3320e-07	  4.0500e+01	  3.2906e-10	  1.4004e-09	  2.2375e-04	
+           2	      transp	          10	         9.5	      147600	          21	     6.51631	     13.8751	  3.5247e-11	  2.4449e-06	  2.1419e-07	  1.3841e-07	  4.1500e+01	  3.4990e-10	  1.3562e-09	  2.2702e-04	
+           2	      transp	          10	         9.5	      151200	          22	     6.49127	     13.9003	  3.2379e-11	  2.3266e-06	  2.0845e-07	  1.4337e-07	  4.2500e+01	  3.7097e-10	  1.3021e-09	  2.3026e-04	
+           2	      transp	          10	         9.5	      154800	          23	     6.46547	     13.9262	  2.9588e-11	  2.1956e-06	  2.0213e-07	  1.4806e-07	  4.3500e+01	  3.9217e-10	  1.2398e-09	  2.3344e-04	
+           2	      transp	          10	         9.5	      158400	          24	     6.43907	     13.9527	  2.6899e-11	  2.0552e-06	  1.9529e-07	  1.5245e-07	  4.4500e+01	  4.1340e-10	  1.1710e-09	  2.3656e-04	
+           2	      transp	          10	         9.5	      162000	          25	     6.41223	     13.9797	  2.4336e-11	  1.9087e-06	  1.8794e-07	  1.5649e-07	  4.5500e+01	  4.3456e-10	  1.0972e-09	  2.3959e-04	
+           2	      transp	          10	         9.5	      165600	          26	     6.38512	     14.0069	  2.1913e-11	  1.7589e-06	  1.8013e-07	  1.6016e-07	  4.6500e+01	  4.5554e-10	  1.0202e-09	  2.4253e-04	
+           2	      transp	          10	         9.5	      169200	          27	     6.35794	     14.0343	  1.9643e-11	  1.6088e-06	  1.7189e-07	  1.6342e-07	  4.7500e+01	  4.7623e-10	  9.4150e-10	  2.4537e-04	
+           2	      transp	          10	         9.5	      172800	          28	     6.33089	     14.0614	  1.7532e-11	  1.4607e-06	  1.6329e-07	  1.6624e-07	  4.8500e+01	  4.9652e-10	  8.6254e-10	  2.4809e-04	
+           2	      transp	          10	         9.5	      176400	          29	     6.30416	     14.0883	  1.5584e-11	  1.3168e-06	  1.5436e-07	  1.6859e-07	  4.9500e+01	  5.1630e-10	  7.8460e-10	  2.5068e-04	
+           2	      transp	          10	         9.5	      180000	          30	     6.27797	     14.1146	  1.3798e-11	  1.1788e-06	  1.4516e-07	  1.7047e-07	  5.0500e+01	  5.3545e-10	  7.0877e-10	  2.5312e-04	
+           2	      transp	          10	         9.5	      183600	          31	     6.25252	     14.1402	  1.2170e-11	  1.0482e-06	  1.3576e-07	  1.7185e-07	  5.1500e+01	  5.5388e-10	  6.3597e-10	  2.5541e-04	
+           2	      transp	          10	         9.5	      187200	          32	       6.228	     14.1648	  1.0695e-11	  9.2591e-07	  1.2623e-07	  1.7274e-07	  5.2500e+01	  5.7148e-10	  5.6693e-10	  2.5754e-04	
+           2	      transp	          10	         9.5	      190800	          33	     6.20459	     14.1883	  9.3648e-12	  8.1273e-07	  1.1666e-07	  1.7316e-07	  5.3500e+01	  5.8818e-10	  5.0219e-10	  2.5949e-04	
+           2	      transp	          10	         9.5	      194400	          34	     6.18244	     14.2105	  8.1717e-12	  7.0904e-07	  1.0712e-07	  1.7312e-07	  5.4500e+01	  6.0391e-10	  4.4212e-10	  2.6127e-04	
+           2	      transp	          10	         9.5	      198000	          35	     6.16167	     14.2314	  7.1059e-12	  6.1497e-07	  9.7713e-08	  1.7268e-07	  5.5500e+01	  6.1861e-10	  3.8695e-10	  2.6286e-04	
+           2	      transp	          10	         9.5	      201600	          36	     6.14237	     14.2508	  6.1578e-12	  5.3042e-07	  8.8524e-08	  1.7187e-07	  5.6500e+01	  6.3226e-10	  3.3676e-10	  2.6427e-04	
+           2	      transp	          10	         9.5	      205200	          37	     6.12459	     14.2686	  5.3178e-12	  4.5509e-07	  7.9641e-08	  1.7075e-07	  5.7500e+01	  6.4483e-10	  2.9149e-10	  2.6550e-04	
+           2	      transp	          10	         9.5	      208800	          38	     6.10837	     14.2849	  4.5763e-12	  3.8853e-07	  7.1145e-08	  1.6940e-07	  5.8500e+01	  6.5634e-10	  2.5101e-10	  2.6655e-04	
+           2	      transp	          10	         9.5	      212400	          39	     6.09369	     14.2996	  3.9244e-12	  3.3017e-07	  6.3107e-08	  1.6787e-07	  5.9500e+01	  6.6679e-10	  2.1511e-10	  2.6742e-04	
+           2	      transp	          10	         9.5	      216000	          40	     6.08053	     14.3129	  3.3534e-12	  2.7937e-07	  5.5584e-08	  1.6623e-07	  6.0500e+01	  6.7624e-10	  1.8349e-10	  2.6813e-04	
+           2	      transp	          10	         9.5	      219600	          41	     6.06883	     14.3246	  2.8552e-12	  2.3545e-07	  4.8619e-08	  1.6454e-07	  6.1500e+01	  6.8474e-10	  1.5585e-10	  2.6869e-04	
+           2	      transp	          10	         9.5	      223200	          42	     6.05851	      14.335	  2.4224e-12	  1.9772e-07	  4.2241e-08	  1.6286e-07	  6.2500e+01	  6.9233e-10	  1.3184e-10	  2.6910e-04	
+           2	      transp	          10	         9.5	      226800	          43	     6.04948	     14.3441	  2.0479e-12	  1.6548e-07	  3.6461e-08	  1.6123e-07	  6.3500e+01	  6.9911e-10	  1.1112e-10	  2.6938e-04	
+           2	      transp	          10	         9.5	      230400	          44	     6.04163	     14.3519	  1.7253e-12	  1.3809e-07	  3.1277e-08	  1.5969e-07	  6.4500e+01	  7.0513e-10	  9.3326e-11	  2.6955e-04	
+           2	      transp	          10	         9.5	      234000	          45	     6.03487	     14.3587	  1.4485e-12	  1.1491e-07	  2.6672e-08	  1.5827e-07	  6.5500e+01	  7.1047e-10	  7.8132e-11	  2.6960e-04	
+           2	      transp	          10	         9.5	      237600	          46	     6.02908	     14.3645	  1.2122e-12	  9.5378e-08	  2.2620e-08	  1.5699e-07	  6.6500e+01	  7.1521e-10	  6.5220e-11	  2.6957e-04	
+           2	      transp	          10	         9.5	      241200	          47	     6.02415	     14.3695	  1.0113e-12	  7.8988e-08	  1.9086e-08	  1.5585e-07	  6.7500e+01	  7.1941e-10	  5.4292e-11	  2.6945e-04	
+           2	      transp	          10	         9.5	      244800	          48	     6.01999	     14.3737	  8.4110e-13	  6.5277e-08	  1.6027e-08	  1.5485e-07	  6.8500e+01	  7.2315e-10	  4.5082e-11	  2.6926e-04	
+           2	      transp	          10	         9.5	      248400	          49	     6.01648	     14.3772	  6.9760e-13	  5.3842e-08	  1.3400e-08	  1.5400e-07	  6.9500e+01	  7.2648e-10	  3.7348e-11	  2.6901e-04	
+           2	      transp	          10	         9.5	      252000	          50	     6.01355	     14.3801	  5.7705e-13	  4.4330e-08	  1.1160e-08	  1.5328e-07	  7.0500e+01	  7.2947e-10	  3.0873e-11	  2.6870e-04	
+           2	      transp	          10	         9.5	      255600	          51	     6.01111	     14.3826	  4.7615e-13	  3.6437e-08	  9.2604e-09	  1.5268e-07	  7.1500e+01	  7.3215e-10	  2.5469e-11	  2.6836e-04	
+           2	      transp	          10	         9.5	      259200	          52	     6.00908	     14.3846	  3.9198e-13	  2.9901e-08	  7.6592e-09	  1.5220e-07	  7.2500e+01	  7.3458e-10	  2.0972e-11	  2.6798e-04	
+           2	      transp	          10	         9.5	      262800	          53	     6.00741	     14.3863	  3.2200e-13	  2.4501e-08	  6.3161e-09	  1.5182e-07	  7.3500e+01	  7.3678e-10	  1.7238e-11	  2.6756e-04	
+           2	      transp	          10	         9.5	      266400	          54	     6.00603	     14.3877	  2.6398e-13	  2.0046e-08	  5.1944e-09	  1.5152e-07	  7.4500e+01	  7.3880e-10	  1.4145e-11	  2.6713e-04	
+           2	      transp	          10	         9.5	      270000	          55	      6.0049	     14.3888	  2.1600e-13	  1.6379e-08	  4.2615e-09	  1.5130e-07	  7.5500e+01	  7.4066e-10	  1.1589e-11	  2.6667e-04	

Sun/examples/ex16.out

@@ -0,0 +1,435 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex16
+  Output file: ex16.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 16.--Inverse modeling of Sierra springs
+	SOLUTION_SPREAD
+	        units mmol/L
+	Number	pH	Si	Ca	Mg	Na	K	Alkalinity	S(6)	Cl
+	1	6.2	0.273	0.078	0.029	0.134	0.028	0.328      	0.01	0.014
+	2	6.8	0.41	0.26	0.071	0.259	0.04	0.895    	0.025	0.03
+	INVERSE_MODELING 1
+	        solutions 1 2
+	        uncertainty 0.025
+	        range
+	        phases
+	                Halite
+	                Gypsum
+	                Kaolinite               precip
+	                Ca-montmorillonite      precip
+	                CO2(g)
+	                Calcite
+	                Chalcedony              precip
+	                Biotite                 dissolve
+	                Plagioclase             dissolve
+	        balances
+	                Ca      0.05     0.025
+	PHASES
+	Biotite
+	        KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 
+	        log_k  0.0      # No log_k, Inverse modeling only
+	Plagioclase
+	        Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O =                 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4
+	        log_k  0.0      # No log_k, inverse modeling only
+	END
+-----
+TITLE
+-----
+
+ Example 16.--Inverse modeling of Sierra springs
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Alkalinity        3.280e-04   3.280e-04
+	Ca                7.800e-05   7.800e-05
+	Cl                1.400e-05   1.400e-05
+	K                 2.800e-05   2.800e-05
+	Mg                2.900e-05   2.900e-05
+	Na                1.340e-04   1.340e-04
+	S(6)              1.000e-05   1.000e-05
+	Si                2.730e-04   2.730e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   6.200    
+                                       pe  =   4.000    
+                        Activity of water  =   1.000
+                           Ionic strength  =   4.851e-04
+                       Mass of water (kg)  =   1.000e+00
+                    Total carbon (mol/kg)  =   7.825e-04
+                       Total CO2 (mol/kg)  =   7.825e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   1.400e-05
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.90
+                               Iterations  =   7
+                                  Total H  = 1.110139e+02
+                                  Total O  = 5.550924e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	H+                6.464e-07   6.310e-07    -6.189    -6.200    -0.011
+	OH-               1.627e-08   1.587e-08    -7.789    -7.800    -0.011
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+C(4)             7.825e-04
+	CO2               4.540e-04   4.540e-04    -3.343    -3.343     0.000
+	HCO3-             3.281e-04   3.200e-04    -3.484    -3.495    -0.011
+	CaHCO3+           2.940e-07   2.868e-07    -6.532    -6.542    -0.011
+	MgHCO3+           1.003e-07   9.783e-08    -6.999    -7.010    -0.011
+	CO3-2             2.628e-08   2.379e-08    -7.580    -7.624    -0.043
+	NaHCO3            2.351e-08   2.352e-08    -7.629    -7.629     0.000
+	CaCO3             2.806e-09   2.807e-09    -8.552    -8.552     0.000
+	MgCO3             5.929e-10   5.930e-10    -9.227    -9.227     0.000
+	NaCO3-            5.935e-11   5.788e-11   -10.227   -10.237    -0.011
+Ca               7.800e-05
+	Ca+2              7.758e-05   7.023e-05    -4.110    -4.153    -0.043
+	CaHCO3+           2.940e-07   2.868e-07    -6.532    -6.542    -0.011
+	CaSO4             1.244e-07   1.245e-07    -6.905    -6.905     0.000
+	CaCO3             2.806e-09   2.807e-09    -8.552    -8.552     0.000
+	CaOH+             1.894e-11   1.847e-11   -10.723   -10.733    -0.011
+	CaHSO4+           4.717e-13   4.600e-13   -12.326   -12.337    -0.011
+Cl               1.400e-05
+	Cl-               1.400e-05   1.365e-05    -4.854    -4.865    -0.011
+H(0)             5.636e-24
+	H2                2.818e-24   2.818e-24   -23.550   -23.550     0.000
+K                2.800e-05
+	K+                2.800e-05   2.730e-05    -4.553    -4.564    -0.011
+	KSO4-             1.747e-09   1.704e-09    -8.758    -8.769    -0.011
+	KOH               1.500e-13   1.500e-13   -12.824   -12.824     0.000
+Mg               2.900e-05
+	Mg+2              2.885e-05   2.612e-05    -4.540    -4.583    -0.043
+	MgHCO3+           1.003e-07   9.783e-08    -6.999    -7.010    -0.011
+	MgSO4             5.438e-08   5.439e-08    -7.265    -7.264     0.000
+	MgCO3             5.929e-10   5.930e-10    -9.227    -9.227     0.000
+	MgOH+             1.541e-10   1.503e-10    -9.812    -9.823    -0.011
+Na               1.340e-04
+	Na+               1.340e-04   1.307e-04    -3.873    -3.884    -0.011
+	NaHCO3            2.351e-08   2.352e-08    -7.629    -7.629     0.000
+	NaSO4-            5.964e-09   5.816e-09    -8.224    -8.235    -0.011
+	NaCO3-            5.935e-11   5.788e-11   -10.227   -10.237    -0.011
+	NaOH              1.368e-12   1.368e-12   -11.864   -11.864     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -45.280   -45.280     0.000
+S(6)             1.000e-05
+	SO4-2             9.813e-06   8.882e-06    -5.008    -5.052    -0.043
+	CaSO4             1.244e-07   1.245e-07    -6.905    -6.905     0.000
+	MgSO4             5.438e-08   5.439e-08    -7.265    -7.264     0.000
+	NaSO4-            5.964e-09   5.816e-09    -8.224    -8.235    -0.011
+	KSO4-             1.747e-09   1.704e-09    -8.758    -8.769    -0.011
+	HSO4-             5.587e-10   5.448e-10    -9.253    -9.264    -0.011
+	CaHSO4+           4.717e-13   4.600e-13   -12.326   -12.337    -0.011
+Si               2.730e-04
+	H4SiO4            2.729e-04   2.730e-04    -3.564    -3.564     0.000
+	H3SiO4-           6.541e-08   6.379e-08    -7.184    -7.195    -0.011
+	H2SiO4-2          7.604e-15   6.877e-15   -14.119   -14.163    -0.044
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -4.84   -9.20   -4.36  CaSO4
+	Aragonite        -3.44  -11.78   -8.34  CaCO3
+	Calcite          -3.30  -11.78   -8.48  CaCO3
+	Chalcedony       -0.01   -3.56   -3.55  SiO2
+	Chrysotile      -15.88   16.32   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -1.87   -3.34   -1.47  CO2
+	Dolomite         -6.89  -23.98  -17.09  CaMg(CO3)2
+	Gypsum           -4.62   -9.20   -4.58  CaSO4:2H2O
+	H2(g)           -20.40  -23.55   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite          -10.33   -8.75    1.58  NaCl
+	O2(g)           -42.32  -45.28   -2.96  O2
+	Quartz            0.42   -3.56   -3.98  SiO2
+	Sepiolite       -10.82    4.94   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)    -13.72    4.94   18.66  Mg2Si3O7.5OH:3H2O
+	SiO2(a)          -0.85   -3.56   -2.71  SiO2
+	Talc            -12.20    9.20   21.40  Mg3Si4O10(OH)2
+
+Initial solution 2.	
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Alkalinity        8.951e-04   8.951e-04
+	Ca                2.600e-04   2.600e-04
+	Cl                3.000e-05   3.000e-05
+	K                 4.000e-05   4.000e-05
+	Mg                7.101e-05   7.101e-05
+	Na                2.590e-04   2.590e-04
+	S(6)              2.500e-05   2.500e-05
+	Si                4.100e-04   4.100e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   6.800    
+                                       pe  =   4.000    
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.313e-03
+                       Mass of water (kg)  =   1.000e+00
+                    Total carbon (mol/kg)  =   1.199e-03
+                       Total CO2 (mol/kg)  =   1.199e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.400e-05
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.73
+                               Iterations  =   6
+                                  Total H  = 1.110150e+02
+                                  Total O  = 5.551125e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	H+                1.647e-07   1.585e-07    -6.783    -6.800    -0.017
+	OH-               6.579e-08   6.316e-08    -7.182    -7.200    -0.018
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+C(4)             1.199e-03
+	HCO3-             8.907e-04   8.559e-04    -3.050    -3.068    -0.017
+	CO2               3.049e-04   3.050e-04    -3.516    -3.516     0.000
+	CaHCO3+           2.485e-06   2.387e-06    -5.605    -5.622    -0.017
+	MgHCO3+           6.235e-07   5.987e-07    -6.205    -6.223    -0.018
+	CO3-2             2.971e-07   2.533e-07    -6.527    -6.596    -0.069
+	NaHCO3            1.196e-07   1.197e-07    -6.922    -6.922     0.000
+	CaCO3             9.299e-08   9.302e-08    -7.032    -7.031     0.000
+	MgCO3             1.444e-08   1.445e-08    -7.840    -7.840     0.000
+	NaCO3-            1.221e-09   1.173e-09    -8.913    -8.931    -0.018
+Ca               2.600e-04
+	Ca+2              2.566e-04   2.186e-04    -3.591    -3.660    -0.069
+	CaHCO3+           2.485e-06   2.387e-06    -5.605    -5.622    -0.017
+	CaSO4             8.841e-07   8.843e-07    -6.054    -6.053     0.000
+	CaCO3             9.299e-08   9.302e-08    -7.032    -7.031     0.000
+	CaOH+             2.384e-10   2.289e-10    -9.623    -9.640    -0.018
+	CaHSO4+           8.551e-13   8.211e-13   -12.068   -12.086    -0.018
+Cl               3.000e-05
+	Cl-               3.000e-05   2.880e-05    -4.523    -4.541    -0.018
+H(0)             3.555e-25
+	H2                1.778e-25   1.778e-25   -24.750   -24.750     0.000
+K                4.000e-05
+	K+                4.000e-05   3.840e-05    -4.398    -4.416    -0.018
+	KSO4-             5.696e-09   5.470e-09    -8.244    -8.262    -0.018
+	KOH               8.398e-13   8.401e-13   -12.076   -12.076     0.000
+Mg               7.101e-05
+	Mg+2              7.008e-05   5.978e-05    -4.154    -4.223    -0.069
+	MgHCO3+           6.235e-07   5.987e-07    -6.205    -6.223    -0.018
+	MgSO4             2.840e-07   2.841e-07    -6.547    -6.547     0.000
+	MgCO3             1.444e-08   1.445e-08    -7.840    -7.840     0.000
+	MgOH+             1.426e-09   1.370e-09    -8.846    -8.863    -0.018
+Na               2.590e-04
+	Na+               2.589e-04   2.486e-04    -3.587    -3.604    -0.018
+	NaHCO3            1.196e-07   1.197e-07    -6.922    -6.922     0.000
+	NaSO4-            2.631e-08   2.526e-08    -7.580    -7.598    -0.018
+	NaCO3-            1.221e-09   1.173e-09    -8.913    -8.931    -0.018
+	NaOH              1.036e-11   1.036e-11   -10.985   -10.984     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -42.880   -42.880     0.000
+S(6)             2.500e-05
+	SO4-2             2.380e-05   2.027e-05    -4.623    -4.693    -0.070
+	CaSO4             8.841e-07   8.843e-07    -6.054    -6.053     0.000
+	MgSO4             2.840e-07   2.841e-07    -6.547    -6.547     0.000
+	NaSO4-            2.631e-08   2.526e-08    -7.580    -7.598    -0.018
+	KSO4-             5.696e-09   5.470e-09    -8.244    -8.262    -0.018
+	HSO4-             3.253e-10   3.124e-10    -9.488    -9.505    -0.018
+	CaHSO4+           8.551e-13   8.211e-13   -12.068   -12.086    -0.018
+Si               4.100e-04
+	H4SiO4            4.096e-04   4.098e-04    -3.388    -3.387     0.000
+	H3SiO4-           3.970e-07   3.812e-07    -6.401    -6.419    -0.018
+	H2SiO4-2          1.924e-13   1.636e-13   -12.716   -12.786    -0.070
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -3.99   -8.35   -4.36  CaSO4
+	Aragonite        -1.92  -10.26   -8.34  CaCO3
+	Calcite          -1.78  -10.26   -8.48  CaCO3
+	Chalcedony        0.16   -3.39   -3.55  SiO2
+	Chrysotile      -10.85   21.35   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -2.05   -3.52   -1.47  CO2
+	Dolomite         -3.99  -21.08  -17.09  CaMg(CO3)2
+	Gypsum           -3.77   -8.35   -4.58  CaSO4:2H2O
+	H2(g)           -21.60  -24.75   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite           -9.73   -8.14    1.58  NaCl
+	O2(g)           -39.92  -42.88   -2.96  O2
+	Quartz            0.59   -3.39   -3.98  SiO2
+	Sepiolite        -7.17    8.59   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)    -10.07    8.59   18.66  Mg2Si3O7.5OH:3H2O
+	SiO2(a)          -0.68   -3.39   -2.71  SiO2
+	Talc             -6.82   14.58   21.40  Mg3Si4O10(OH)2
+
+-------------------------------------------
+Beginning of inverse modeling calculations.
+-------------------------------------------
+
+
+Solution 1: 
+
+                         Input          Delta    Input+Delta
+             pH      6.200e+00  +   1.246e-02  =   6.212e+00
+             Al      0.000e+00  +   0.000e+00  =   0.000e+00
+     Alkalinity      3.280e-04  +   5.500e-06  =   3.335e-04
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      7.825e-04  +   0.000e+00  =   7.825e-04
+             Ca      7.800e-05  +  -3.900e-06  =   7.410e-05
+             Cl      1.400e-05  +   0.000e+00  =   1.400e-05
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      2.800e-05  +  -7.000e-07  =   2.730e-05
+             Mg      2.900e-05  +   0.000e+00  =   2.900e-05
+             Na      1.340e-04  +   0.000e+00  =   1.340e-04
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      1.000e-05  +   0.000e+00  =   1.000e-05
+             Si      2.730e-04  +   0.000e+00  =   2.730e-04
+
+Solution 2: 
+
+                         Input          Delta    Input+Delta
+             pH      6.800e+00  +  -3.407e-03  =   6.797e+00
+             Al      0.000e+00  +   0.000e+00  =   0.000e+00
+     Alkalinity      8.951e-04  +  -1.796e-06  =   8.933e-04
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      1.199e-03  +   0.000e+00  =   1.199e-03
+             Ca      2.600e-04  +   6.501e-06  =   2.665e-04
+             Cl      3.000e-05  +   0.000e+00  =   3.000e-05
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      4.000e-05  +   1.000e-06  =   4.100e-05
+             Mg      7.101e-05  +  -8.979e-07  =   7.011e-05
+             Na      2.590e-04  +   0.000e+00  =   2.590e-04
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      2.500e-05  +   0.000e+00  =   2.500e-05
+             Si      4.100e-04  +   0.000e+00  =   4.100e-04
+
+Solution fractions:                   Minimum        Maximum
+   Solution   1      1.000e+00      1.000e+00      1.000e+00
+   Solution   2      1.000e+00      1.000e+00      1.000e+00
+
+Phase mole transfers:                 Minimum        Maximum
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl
+         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O
+      Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4
+Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH)2
+         CO2(g)      2.928e-04      2.363e-04      3.563e-04   CO2
+        Calcite      1.240e-04      1.007e-04      1.309e-04   CaCO3
+        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2
+    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O8
+
+Redox mole transfers:    
+
+Sum of residuals (epsilons in documentation):         5.574e+00
+Sum of delta/uncertainty limit:                       5.574e+00
+Maximum fractional error in element concentration:    5.000e-02
+
+Model contains minimum number of phases.
+===============================================================================
+
+
+Solution 1: 
+
+                         Input          Delta    Input+Delta
+             pH      6.200e+00  +   1.246e-02  =   6.212e+00
+             Al      0.000e+00  +   0.000e+00  =   0.000e+00
+     Alkalinity      3.280e-04  +   5.500e-06  =   3.335e-04
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      7.825e-04  +   0.000e+00  =   7.825e-04
+             Ca      7.800e-05  +  -3.900e-06  =   7.410e-05
+             Cl      1.400e-05  +   0.000e+00  =   1.400e-05
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      2.800e-05  +  -7.000e-07  =   2.730e-05
+             Mg      2.900e-05  +   0.000e+00  =   2.900e-05
+             Na      1.340e-04  +   0.000e+00  =   1.340e-04
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      1.000e-05  +   0.000e+00  =   1.000e-05
+             Si      2.730e-04  +   0.000e+00  =   2.730e-04
+
+Solution 2: 
+
+                         Input          Delta    Input+Delta
+             pH      6.800e+00  +  -3.407e-03  =   6.797e+00
+             Al      0.000e+00  +   0.000e+00  =   0.000e+00
+     Alkalinity      8.951e-04  +  -1.796e-06  =   8.933e-04
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      1.199e-03  +   0.000e+00  =   1.199e-03
+             Ca      2.600e-04  +   6.501e-06  =   2.665e-04
+             Cl      3.000e-05  +   0.000e+00  =   3.000e-05
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      4.000e-05  +   1.000e-06  =   4.100e-05
+             Mg      7.101e-05  +  -8.980e-07  =   7.011e-05
+             Na      2.590e-04  +   0.000e+00  =   2.590e-04
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      2.500e-05  +   0.000e+00  =   2.500e-05
+             Si      4.100e-04  +   0.000e+00  =   4.100e-04
+
+Solution fractions:                   Minimum        Maximum
+   Solution   1      1.000e+00      1.000e+00      1.000e+00
+   Solution   2      1.000e+00      1.000e+00      1.000e+00
+
+Phase mole transfers:                 Minimum        Maximum
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl
+         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O
+      Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4
+         CO2(g)      3.061e-04      2.490e-04      3.703e-04   CO2
+        Calcite      1.106e-04      8.680e-05      1.182e-04   CaCO3
+     Chalcedony     -1.084e-04     -1.473e-04     -6.906e-05   SiO2
+        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2
+    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O8
+
+Redox mole transfers:    
+
+Sum of residuals (epsilons in documentation):         5.574e+00
+Sum of delta/uncertainty limit:                       5.574e+00
+Maximum fractional error in element concentration:    5.000e-02
+
+Model contains minimum number of phases.
+===============================================================================
+
+
+Summary of inverse modeling:
+
+	Number of models found: 2
+	Number of minimal models found: 2
+	Number of infeasible sets of phases saved: 20
+	Number of calls to cl1: 62
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex17.out

@@ -0,0 +1,349 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex17
+  Output file: ex17.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 17.--Inverse modeling of Black Sea water evaporation
+	SOLUTION 1  Black Sea water
+	        units   mg/L
+	        density 1.014
+	        pH      8.0     # estimated
+	        Ca      233
+	        Mg      679
+	        Na      5820
+	        K       193
+	        S(6)    1460
+	        Cl      10340
+	        Br      35
+	        C       1       CO2(g) -3.5
+	SOLUTION 2  Composition during halite precipitation
+	        units   mg/L
+	        density 1.271
+	        pH      5.0     # estimated
+	        Ca      0.0 
+	        Mg      50500
+	        Na      55200
+	        K       15800
+	        S(6)    76200
+	        Cl      187900
+	        Br      2670
+	        C       1       CO2(g) -3.5
+	INVERSE_MODELING
+	        solutions 1 2
+	        uncertainties .025
+	        range
+	        balances 
+	                Br
+	                K
+	                Mg
+	        phases
+	                H2O(g)  pre
+	                Calcite pre
+	                CO2(g)  pre
+	                Gypsum  pre
+	                Halite  pre
+	END
+-----
+TITLE
+-----
+
+ Example 17.--Inverse modeling of Black Sea water evaporation
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	Black Sea water
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                4.401e-04   4.401e-04
+	C                 8.284e-04   8.284e-04  Equilibrium with CO2(g)
+	Ca                5.841e-03   5.841e-03
+	Cl                2.930e-01   2.930e-01
+	K                 4.959e-03   4.959e-03
+	Mg                2.806e-02   2.806e-02
+	Na                2.544e-01   2.544e-01
+	S(6)              1.527e-02   1.527e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   8.000    
+                                       pe  =   4.000    
+                        Activity of water  =   0.990
+                           Ionic strength  =   3.540e-01
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   8.625e-04
+                       Total CO2 (mol/kg)  =   8.284e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   2.240e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
+                               Iterations  =   5
+                                  Total H  = 1.110132e+02
+                                  Total O  = 5.556978e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.500e-06   9.909e-07    -5.824    -6.004    -0.180
+	H+                1.288e-08   1.000e-08    -7.890    -8.000    -0.110
+	H2O               5.551e+01   9.899e-01     1.744    -0.004     0.000
+Br               4.401e-04
+	Br-               4.401e-04   2.835e-04    -3.356    -3.547    -0.191
+C(-4)            0.000e+00
+	CH4               0.000e+00   0.000e+00   -76.604   -76.569     0.035
+C(4)             8.284e-04
+	HCO3-             6.657e-04   4.740e-04    -3.177    -3.324    -0.147
+	MgHCO3+           5.725e-05   4.187e-05    -4.242    -4.378    -0.136
+	NaHCO3            4.444e-05   4.822e-05    -4.352    -4.317     0.035
+	MgCO3             1.476e-05   1.601e-05    -4.831    -4.796     0.035
+	CaHCO3+           1.247e-05   8.879e-06    -4.904    -5.052    -0.147
+	NaCO3-            1.024e-05   7.488e-06    -4.990    -5.126    -0.136
+	CO2               9.923e-06   1.077e-05    -5.003    -4.968     0.035
+	CO3-2             8.646e-06   2.223e-06    -5.063    -5.653    -0.590
+	CaCO3             5.053e-06   5.483e-06    -5.296    -5.261     0.035
+Ca               5.841e-03
+	Ca+2              5.267e-03   1.468e-03    -2.278    -2.833    -0.555
+	CaSO4             5.563e-04   6.035e-04    -3.255    -3.219     0.035
+	CaHCO3+           1.247e-05   8.879e-06    -4.904    -5.052    -0.147
+	CaCO3             5.053e-06   5.483e-06    -5.296    -5.261     0.035
+	CaOH+             3.298e-08   2.412e-08    -7.482    -7.618    -0.136
+	CaHSO4+           4.835e-11   3.536e-11   -10.316   -10.452    -0.136
+Cl               2.930e-01
+	Cl-               2.930e-01   1.960e-01    -0.533    -0.708    -0.175
+H(0)             1.305e-27
+	H2                6.525e-28   7.079e-28   -27.185   -27.150     0.035
+K                4.959e-03
+	K+                4.895e-03   3.274e-03    -2.310    -2.485    -0.175
+	KSO4-             6.480e-05   4.739e-05    -4.188    -4.324    -0.136
+	KOH               1.036e-09   1.124e-09    -8.985    -8.949     0.035
+Mg               2.806e-02
+	Mg+2              2.463e-02   7.549e-03    -1.609    -2.122    -0.514
+	MgSO4             3.360e-03   3.646e-03    -2.474    -2.438     0.035
+	MgHCO3+           5.725e-05   4.187e-05    -4.242    -4.378    -0.136
+	MgCO3             1.476e-05   1.601e-05    -4.831    -4.796     0.035
+	MgOH+             3.710e-06   2.713e-06    -5.431    -5.567    -0.136
+Na               2.544e-01
+	Na+               2.518e-01   1.809e-01    -0.599    -0.743    -0.144
+	NaSO4-            2.554e-03   1.868e-03    -2.593    -2.729    -0.136
+	NaHCO3            4.444e-05   4.822e-05    -4.352    -4.317     0.035
+	NaCO3-            1.024e-05   7.488e-06    -4.990    -5.126    -0.136
+	NaOH              1.090e-07   1.183e-07    -6.962    -6.927     0.035
+O(0)             1.502e-38
+	O2                7.512e-39   8.150e-39   -38.124   -38.089     0.035
+S(6)             1.527e-02
+	SO4-2             8.735e-03   2.060e-03    -2.059    -2.686    -0.627
+	MgSO4             3.360e-03   3.646e-03    -2.474    -2.438     0.035
+	NaSO4-            2.554e-03   1.868e-03    -2.593    -2.729    -0.136
+	CaSO4             5.563e-04   6.035e-04    -3.255    -3.219     0.035
+	KSO4-             6.480e-05   4.739e-05    -4.188    -4.324    -0.136
+	HSO4-             2.739e-09   2.003e-09    -8.562    -8.698    -0.136
+	CaHSO4+           4.835e-11   3.536e-11   -10.316   -10.452    -0.136
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -1.16   -5.52   -4.36  CaSO4
+	Aragonite        -0.15   -8.49   -8.34  CaCO3
+	Calcite          -0.01   -8.49   -8.48  CaCO3
+	CH4(g)          -73.71  -76.57   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Dolomite          0.83  -16.26  -17.09  CaMg(CO3)2
+	Gypsum           -0.95   -5.53   -4.58  CaSO4:2H2O
+	H2(g)           -24.00  -27.15   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite           -3.03   -1.45    1.58  NaCl
+	O2(g)           -35.13  -38.09   -2.96  O2
+
+Initial solution 2.	Composition during halite precipitation
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Br                3.785e-02   3.785e-02
+	C                 7.019e-06   7.019e-06  Equilibrium with CO2(g)
+	Cl                6.004e+00   6.004e+00
+	K                 4.578e-01   4.578e-01
+	Mg                2.353e+00   2.353e+00
+	Na                2.720e+00   2.720e+00
+	S(6)              8.986e-01   8.986e-01
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   5.000    
+                                       pe  =   4.000    
+                        Activity of water  =   0.802
+                           Ionic strength  =   7.827e+00
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -9.195e-06
+                       Total CO2 (mol/kg)  =   7.019e-06
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   4.491e-02
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.36
+                               Iterations  =  10
+                                  Total H  = 1.110125e+02
+                                  Total O  = 5.910064e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	H+                1.425e-05   1.000e-05    -4.846    -5.000    -0.154
+	OH-               1.749e-09   8.029e-10    -8.757    -9.095    -0.338
+	H2O               5.551e+01   8.021e-01     1.744    -0.096     0.000
+Br               3.785e-02
+	Br-               3.785e-02   1.580e-02    -1.422    -1.801    -0.379
+C(-4)            0.000e+00
+	CH4               0.000e+00   0.000e+00   -53.169   -52.386     0.783
+C(4)             7.019e-06
+	MgHCO3+           4.391e-06   2.905e-05    -5.357    -4.537     0.821
+	CO2               1.776e-06   1.077e-05    -5.751    -4.968     0.783
+	HCO3-             6.660e-07   3.841e-07    -6.177    -6.416    -0.239
+	NaHCO3            1.847e-07   1.120e-06    -6.734    -5.951     0.783
+	MgCO3             1.833e-09   1.111e-08    -8.737    -7.954     0.783
+	NaCO3-            2.628e-11   1.739e-10   -10.580    -9.760     0.821
+	CO3-2             1.629e-11   1.801e-12   -10.788   -11.744    -0.956
+Cl               6.004e+00
+	Cl-               6.004e+00   3.612e+00     0.778     0.558    -0.221
+H(0)             2.335e-22
+	H2                1.168e-22   7.079e-22   -21.933   -21.150     0.783
+K                4.578e-01
+	K+                4.568e-01   2.748e-01    -0.340    -0.561    -0.221
+	KSO4-             9.513e-04   6.294e-03    -3.022    -2.201     0.821
+	KOH               1.261e-11   7.643e-11   -10.899   -10.117     0.783
+Mg               2.353e+00
+	Mg+2              1.538e+00   6.465e+00     0.187     0.811     0.624
+	MgSO4             8.148e-01   4.940e+00    -0.089     0.694     0.783
+	MgHCO3+           4.391e-06   2.905e-05    -5.357    -4.537     0.821
+	MgOH+             2.845e-07   1.883e-06    -6.546    -5.725     0.821
+	MgCO3             1.833e-09   1.111e-08    -8.737    -7.954     0.783
+Na               2.720e+00
+	Na+               2.707e+00   5.184e+00     0.433     0.715     0.282
+	NaSO4-            1.280e-02   8.469e-02    -1.893    -1.072     0.821
+	NaHCO3            1.847e-07   1.120e-06    -6.734    -5.951     0.783
+	NaOH              4.531e-10   2.747e-09    -9.344    -8.561     0.783
+	NaCO3-            2.628e-11   1.739e-10   -10.580    -9.760     0.821
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -51.054   -50.272     0.783
+S(6)             8.986e-01
+	MgSO4             8.148e-01   4.940e+00    -0.089     0.694     0.783
+	SO4-2             7.004e-02   3.259e-03    -1.155    -2.487    -1.332
+	NaSO4-            1.280e-02   8.469e-02    -1.893    -1.072     0.821
+	KSO4-             9.513e-04   6.294e-03    -3.022    -2.201     0.821
+	HSO4-             4.789e-07   3.169e-06    -6.320    -5.499     0.821
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	CH4(g)          -49.53  -52.39   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	H2(g)           -18.00  -21.15   -3.15  H2
+	H2O(g)           -1.61   -0.10    1.51  H2O
+	Halite           -0.31    1.27    1.58  NaCl
+	O2(g)           -47.31  -50.27   -2.96  O2
+
+-------------------------------------------
+Beginning of inverse modeling calculations.
+-------------------------------------------
+
+
+Solution 1: Black Sea water
+
+                         Input          Delta    Input+Delta
+             pH      8.000e+00  +   0.000e+00  =   8.000e+00
+     Alkalinity      8.625e-04  +   0.000e+00  =   8.625e-04
+             Br      4.401e-04  +   0.000e+00  =   4.401e-04
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      8.284e-04  +   0.000e+00  =   8.284e-04
+             Ca      5.841e-03  +   0.000e+00  =   5.841e-03
+             Cl      2.930e-01  +   7.845e-04  =   2.938e-01
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      4.959e-03  +   1.034e-04  =   5.063e-03
+             Mg      2.806e-02  +  -7.016e-04  =   2.736e-02
+             Na      2.544e-01  +   0.000e+00  =   2.544e-01
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      1.527e-02  +   7.768e-05  =   1.535e-02
+
+Solution 2: Composition during halite precipitation
+
+                         Input          Delta    Input+Delta
+             pH      5.000e+00  +   5.711e-14  =   5.000e+00
+     Alkalinity     -9.195e-06  +   0.000e+00  =  -9.195e-06
+             Br      3.785e-02  +   9.440e-04  =   3.880e-02
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      7.019e-06  +   0.000e+00  =   7.019e-06
+             Ca      0.000e+00  +   0.000e+00  =   0.000e+00
+             Cl      6.004e+00  +   1.501e-01  =   6.154e+00
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      4.578e-01  +  -1.144e-02  =   4.463e-01
+             Mg      2.353e+00  +   5.883e-02  =   2.412e+00
+             Na      2.720e+00  +  -4.500e-02  =   2.675e+00
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      8.986e-01  +  -2.247e-02  =   8.761e-01
+
+Solution fractions:                   Minimum        Maximum
+   Solution   1      8.815e+01      8.780e+01      8.815e+01
+   Solution   2      1.000e+00      1.000e+00      1.000e+00
+
+Phase mole transfers:                 Minimum        Maximum
+         H2O(g)     -4.837e+03     -4.817e+03     -4.817e+03   H2O
+        Calcite     -3.802e-02     -3.897e-02     -3.692e-02   CaCO3
+         CO2(g)     -3.500e-02     -3.615e-02     -3.371e-02   CO2
+         Gypsum     -4.769e-01     -4.907e-01     -4.612e-01   CaSO4:2H2O
+         Halite     -1.975e+01     -2.033e+01     -1.901e+01   NaCl
+
+Redox mole transfers:    
+
+Sum of residuals (epsilons in documentation):         1.947e+02
+Sum of delta/uncertainty limit:                       7.804e+00
+Maximum fractional error in element concentration:    2.500e-02
+
+Model contains minimum number of phases.
+===============================================================================
+
+
+Summary of inverse modeling:
+
+	Number of models found: 1
+	Number of minimal models found: 1
+	Number of infeasible sets of phases saved: 6
+	Number of calls to cl1: 22
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex18.out

@@ -0,0 +1,550 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex18
+  Output file: ex18.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 18.--Inverse modeling of Madison aquifer
+	SOLUTION 1 Recharge number 3
+	        units   mmol/kgw
+	        temp    9.9
+	        pe      0.
+	        pH      7.55
+	        Ca      1.2
+	        Mg      1.01
+	        Na      0.02
+	        K       0.02
+	        Fe(2)   0.001
+	        Cl      0.02
+	        S(6)    0.16
+	        S(-2)   0
+	        C(4)    4.30
+	        isotope      13C     -7.0    1.4    
+	        isotope      34S     9.7     0.9    
+	SOLUTION 2 Mysse
+	        units   mmol/kgw
+	        temp    63.
+	        pH      6.61
+	        pe      0.      
+	        redox   S(6)/S(-2)
+	        Ca      11.28
+	        Mg      4.54
+	        Na      31.89
+	        K       2.54
+	        Fe(2)   0.0004
+	        Cl      17.85
+	        S(6)    19.86
+	        S(-2)   0.26
+	        C(4)    6.87
+	        isotope      13C     -2.3    0.2   
+	        isotope      34S(6)  16.3    1.5   
+	        isotope      34S(-2) -22.1   7     
+	INVERSE_MODELING 1
+	        solutions 1 2 
+	        uncertainty 0.05
+	        range
+	        isotopes
+	                13C
+	                34S
+	        balances
+	                Fe(2)   1.0
+	                ph      0.1
+	        phases
+	                Dolomite        dis     13C     3.0     2
+	                Calcite         pre     13C     -1.5    1
+	                Anhydrite       dis     34S     13.5    2
+	                CH2O            dis     13C     -25.0   5
+	                Goethite
+	                Pyrite          pre     34S     -22.    2
+	                CaX2            pre
+	                Ca.75Mg.25X2    pre
+	                MgX2            pre
+	                NaX
+	                Halite
+	                Sylvite
+	PHASES
+	   Sylvite
+	        KCl = K+ + Cl-
+	        log_k  0.0
+	   CH2O
+	        CH2O + H2O = CO2 + 4H+ + 4e-
+	        log_k  0.0
+	EXCHANGE_SPECIES
+	        0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
+	        log_k   0.0
+	END
+-----
+TITLE
+-----
+
+ Example 18.--Inverse modeling of Madison aquifer
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	Recharge number 3
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C(4)              4.300e-03   4.300e-03
+	Ca                1.200e-03   1.200e-03
+	Cl                2.000e-05   2.000e-05
+	Fe(2)             1.000e-06   1.000e-06
+	K                 2.000e-05   2.000e-05
+	Mg                1.010e-03   1.010e-03
+	Na                2.000e-05   2.000e-05
+	S(6)              1.600e-04   1.600e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.550    
+                                       pe  =   0.000    
+                        Activity of water  =   1.000
+                           Ionic strength  =   6.543e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   4.016e-03
+                       Total CO2 (mol/kg)  =   4.300e-03
+                      Temperature (deg C)  =   9.900
+                  Electrical balance (eq)  =   1.061e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
+                               Iterations  =   8
+                                  Total H  = 1.110164e+02
+                                  Total O  = 5.551946e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.120e-07   1.029e-07    -6.951    -6.988    -0.037
+	H+                3.038e-08   2.818e-08    -7.517    -7.550    -0.033
+	H2O               5.551e+01   9.999e-01     1.744    -0.000     0.000
+C(4)             4.300e-03
+	HCO3-             3.929e-03   3.623e-03    -2.406    -2.441    -0.035
+	CO2               2.970e-04   2.974e-04    -3.527    -3.527     0.001
+	MgHCO3+           3.098e-05   2.850e-05    -4.509    -4.545    -0.036
+	CaHCO3+           3.027e-05   2.792e-05    -4.519    -4.554    -0.035
+	CO3-2             5.765e-06   4.168e-06    -5.239    -5.380    -0.141
+	CaCO3             4.727e-06   4.734e-06    -5.325    -5.325     0.001
+	MgCO3             2.208e-06   2.211e-06    -5.656    -5.655     0.001
+	FeHCO3+           2.086e-07   1.919e-07    -6.681    -6.717    -0.036
+	FeCO3             5.289e-08   5.297e-08    -7.277    -7.276     0.001
+	NaHCO3            3.737e-08   3.742e-08    -7.428    -7.427     0.001
+	NaCO3-            6.948e-10   6.391e-10    -9.158    -9.194    -0.036
+Ca               1.200e-03
+	Ca+2              1.151e-03   8.317e-04    -2.939    -3.080    -0.141
+	CaHCO3+           3.027e-05   2.792e-05    -4.519    -4.554    -0.035
+	CaSO4             1.393e-05   1.395e-05    -4.856    -4.855     0.001
+	CaCO3             4.727e-06   4.734e-06    -5.325    -5.325     0.001
+	CaOH+             5.323e-09   4.897e-09    -8.274    -8.310    -0.036
+	CaHSO4+           2.136e-12   1.965e-12   -11.670   -11.707    -0.036
+Cl               2.000e-05
+	Cl-               2.000e-05   1.838e-05    -4.699    -4.736    -0.037
+	FeCl+             1.461e-11   1.344e-11   -10.835   -10.872    -0.036
+Fe(2)            1.000e-06
+	Fe+2              7.296e-07   5.298e-07    -6.137    -6.276    -0.139
+	FeHCO3+           2.086e-07   1.919e-07    -6.681    -6.717    -0.036
+	FeCO3             5.289e-08   5.297e-08    -7.277    -7.276     0.001
+	FeSO4             6.861e-09   6.871e-09    -8.164    -8.163     0.001
+	FeOH+             1.969e-09   1.811e-09    -8.706    -8.742    -0.036
+	FeCl+             1.461e-11   1.344e-11   -10.835   -10.872    -0.036
+	FeHSO4+           1.361e-15   1.252e-15   -14.866   -14.903    -0.036
+H(0)             1.316e-18
+	H2                6.579e-19   6.588e-19   -18.182   -18.181     0.001
+K                2.000e-05
+	K+                1.999e-05   1.837e-05    -4.699    -4.736    -0.037
+	KSO4-             1.037e-08   9.538e-09    -7.984    -8.021    -0.036
+	KOH               2.256e-12   2.260e-12   -11.647   -11.646     0.001
+Mg               1.010e-03
+	Mg+2              9.662e-04   7.011e-04    -3.015    -3.154    -0.139
+	MgHCO3+           3.098e-05   2.850e-05    -4.509    -4.545    -0.036
+	MgSO4             1.063e-05   1.064e-05    -4.974    -4.973     0.001
+	MgCO3             2.208e-06   2.211e-06    -5.656    -5.655     0.001
+	MgOH+             2.335e-08   2.148e-08    -7.632    -7.668    -0.036
+Na               2.000e-05
+	Na+               1.995e-05   1.837e-05    -4.700    -4.736    -0.036
+	NaHCO3            3.737e-08   3.742e-08    -7.428    -7.427     0.001
+	NaSO4-            8.826e-09   8.119e-09    -8.054    -8.090    -0.036
+	NaCO3-            6.948e-10   6.391e-10    -9.158    -9.194    -0.036
+	NaOH              4.299e-12   4.306e-12   -11.367   -11.366     0.001
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -61.151   -61.151     0.001
+S(6)             1.600e-04
+	SO4-2             1.354e-04   9.754e-05    -3.868    -4.011    -0.142
+	CaSO4             1.393e-05   1.395e-05    -4.856    -4.855     0.001
+	MgSO4             1.063e-05   1.064e-05    -4.974    -4.973     0.001
+	KSO4-             1.037e-08   9.538e-09    -7.984    -8.021    -0.036
+	NaSO4-            8.826e-09   8.119e-09    -8.054    -8.090    -0.036
+	FeSO4             6.861e-09   6.871e-09    -8.164    -8.163     0.001
+	HSO4-             2.136e-10   1.965e-10    -9.670    -9.707    -0.036
+	CaHSO4+           2.136e-12   1.965e-12   -11.670   -11.707    -0.036
+	FeHSO4+           1.361e-15   1.252e-15   -14.866   -14.903    -0.036
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -2.76   -7.09   -4.34  CaSO4
+	Aragonite        -0.21   -8.46   -8.25  CaCO3
+	Calcite          -0.05   -8.46   -8.41  CaCO3
+	CH2O            -33.73  -33.73    0.00  CH2O
+	CO2(g)           -2.26   -3.53   -1.27  CO2
+	Dolomite         -0.27  -16.99  -16.72  CaMg(CO3)2
+	Gypsum           -2.50   -7.09   -4.59  CaSO4:2H2O
+	H2(g)           -15.10  -18.18   -3.08  H2
+	H2O(g)           -1.92   -0.00    1.92  H2O
+	Halite          -11.02   -9.47    1.55  NaCl
+	Melanterite      -7.88  -10.29   -2.41  FeSO4:7H2O
+	O2(g)           -58.26  -61.15   -2.89  O2
+	Siderite         -0.86  -11.66  -10.79  FeCO3
+	Sylvite          -9.47   -9.47    0.00  KCl
+
+Initial solution 2.	Mysse
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C(4)              6.870e-03   6.870e-03
+	Ca                1.128e-02   1.128e-02
+	Cl                1.785e-02   1.785e-02
+	Fe(2)             4.000e-07   4.000e-07
+	K                 2.540e-03   2.540e-03
+	Mg                4.540e-03   4.540e-03
+	Na                3.189e-02   3.189e-02
+	S(-2)             2.600e-04   2.600e-04
+	S(6)              1.986e-02   1.986e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   6.610    
+                                       pe  =   0.000    
+                        Activity of water  =   0.999
+                           Ionic strength  =   7.256e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   5.258e-03
+                       Total CO2 (mol/kg)  =   6.870e-03
+                      Temperature (deg C)  =  63.000
+                  Electrical balance (eq)  =   3.242e-03
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.20
+                               Iterations  =   8
+                                  Total H  = 1.110179e+02
+                                  Total O  = 5.560448e+01
+
+---------------------------------Redox couples---------------------------------
+
+	Redox couple             pe  Eh (volts)
+
+	S(-2)/S(6)          -3.6487     -0.2434
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               5.726e-07   4.419e-07    -6.242    -6.355    -0.112
+	H+                2.963e-07   2.455e-07    -6.528    -6.610    -0.082
+	H2O               5.551e+01   9.985e-01     1.744    -0.001     0.000
+C(4)             6.870e-03
+	HCO3-             4.711e-03   3.746e-03    -2.327    -2.426    -0.100
+	CO2               1.784e-03   1.814e-03    -2.749    -2.741     0.007
+	CaHCO3+           2.347e-04   1.867e-04    -3.629    -3.729    -0.100
+	MgHCO3+           6.578e-05   5.169e-05    -4.182    -4.287    -0.105
+	NaHCO3            5.046e-05   5.131e-05    -4.297    -4.290     0.007
+	CaCO3             1.560e-05   1.586e-05    -4.807    -4.800     0.007
+	NaCO3-            3.512e-06   2.760e-06    -5.454    -5.559    -0.105
+	CO3-2             2.780e-06   1.112e-06    -5.556    -5.954    -0.398
+	MgCO3             1.642e-06   1.670e-06    -5.784    -5.777     0.007
+	FeHCO3+           1.177e-08   9.248e-09    -7.929    -8.034    -0.105
+	FeCO3             6.474e-10   6.583e-10    -9.189    -9.182     0.007
+Ca               1.128e-02
+	Ca+2              7.217e-03   2.899e-03    -2.142    -2.538    -0.396
+	CaSO4             3.813e-03   3.877e-03    -2.419    -2.411     0.007
+	CaHCO3+           2.347e-04   1.867e-04    -3.629    -3.729    -0.100
+	CaCO3             1.560e-05   1.586e-05    -4.807    -4.800     0.007
+	CaHSO4+           1.322e-08   1.039e-08    -7.879    -7.983    -0.105
+	CaOH+             2.491e-09   1.957e-09    -8.604    -8.708    -0.105
+Cl               1.785e-02
+	Cl-               1.785e-02   1.381e-02    -1.748    -1.860    -0.111
+	FeCl+             5.988e-10   4.706e-10    -9.223    -9.327    -0.105
+Fe(2)            4.000e-07
+	Fe(HS)2           2.830e-07   2.878e-07    -6.548    -6.541     0.007
+	Fe+2              5.978e-08   2.468e-08    -7.223    -7.608    -0.384
+	FeSO4             3.911e-08   3.977e-08    -7.408    -7.400     0.007
+	FeHCO3+           1.177e-08   9.248e-09    -7.929    -8.034    -0.105
+	Fe(HS)3-          4.561e-09   3.585e-09    -8.341    -8.446    -0.105
+	FeCO3             6.474e-10   6.583e-10    -9.189    -9.182     0.007
+	FeCl+             5.988e-10   4.706e-10    -9.223    -9.327    -0.105
+	FeOH+             5.014e-10   3.940e-10    -9.300    -9.404    -0.105
+	FeHSO4+           1.125e-13   8.843e-14   -12.949   -13.053    -0.105
+H(0)             1.190e-09
+	H2                5.948e-10   6.048e-10    -9.226    -9.218     0.007
+K                2.540e-03
+	K+                2.394e-03   1.852e-03    -2.621    -2.732    -0.111
+	KSO4-             1.459e-04   1.146e-04    -3.836    -3.941    -0.105
+	KOH               2.569e-11   2.613e-11   -10.590   -10.583     0.007
+Mg               4.540e-03
+	MgSO4             2.360e-03   2.399e-03    -2.627    -2.620     0.007
+	Mg+2              2.113e-03   8.783e-04    -2.675    -3.056    -0.381
+	MgHCO3+           6.578e-05   5.169e-05    -4.182    -4.287    -0.105
+	MgCO3             1.642e-06   1.670e-06    -5.784    -5.777     0.007
+	MgOH+             3.463e-07   2.721e-07    -6.461    -6.565    -0.105
+Na               3.189e-02
+	Na+               3.090e-02   2.435e-02    -1.510    -1.613    -0.103
+	NaSO4-            9.408e-04   7.393e-04    -3.027    -3.131    -0.105
+	NaHCO3            5.046e-05   5.131e-05    -4.297    -4.290     0.007
+	NaCO3-            3.512e-06   2.760e-06    -5.454    -5.559    -0.105
+	NaOH              6.437e-10   6.545e-10    -9.191    -9.184     0.007
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -63.075   -63.067     0.007
+S(-2)            2.600e-04
+	HS-               1.482e-04   1.144e-04    -3.829    -3.942    -0.112
+	H2S               1.112e-04   1.131e-04    -3.954    -3.947     0.007
+	Fe(HS)2           2.830e-07   2.878e-07    -6.548    -6.541     0.007
+	Fe(HS)3-          4.561e-09   3.585e-09    -8.341    -8.446    -0.105
+	S-2               1.449e-09   5.662e-10    -8.839    -9.247    -0.408
+S(6)             1.986e-02
+	SO4-2             1.260e-02   4.892e-03    -1.900    -2.311    -0.411
+	CaSO4             3.813e-03   3.877e-03    -2.419    -2.411     0.007
+	MgSO4             2.360e-03   2.399e-03    -2.627    -2.620     0.007
+	NaSO4-            9.408e-04   7.393e-04    -3.027    -3.131    -0.105
+	KSO4-             1.459e-04   1.146e-04    -3.836    -3.941    -0.105
+	HSO4-             3.792e-07   2.980e-07    -6.421    -6.526    -0.105
+	FeSO4             3.911e-08   3.977e-08    -7.408    -7.400     0.007
+	CaHSO4+           1.322e-08   1.039e-08    -7.879    -7.983    -0.105
+	FeHSO4+           1.125e-13   8.843e-14   -12.949   -13.053    -0.105
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -0.14   -4.85   -4.71  CaSO4
+	Aragonite         0.18   -8.49   -8.67  CaCO3
+	Calcite           0.30   -8.49   -8.79  CaCO3
+	CH2O            -14.59  -14.59    0.00  CH2O
+	CO2(g)           -0.94   -2.74   -1.80  CO2
+	Dolomite          0.37  -17.50  -17.87  CaMg(CO3)2
+	FeS(ppt)         -1.02   -4.94   -3.92  FeS
+	Gypsum           -0.18   -4.85   -4.67  CaSO4:2H2O
+	H2(g)            -5.92   -9.22   -3.30  H2
+	H2O(g)           -0.64   -0.00    0.64  H2O
+	H2S(g)           -2.57   -3.95   -1.38  H2S
+	Halite           -5.13   -3.47    1.66  NaCl
+	Mackinawite      -0.29   -4.94   -4.65  FeS
+	Melanterite      -8.07   -9.92   -1.85  FeSO4:7H2O
+	O2(g)           -59.95  -63.07   -3.11  O2
+	Pyrite            7.97   -9.57  -17.54  FeS2
+	Siderite         -2.47  -13.56  -11.10  FeCO3
+	Sulfur           -2.12    1.98    4.09  S
+	Sylvite          -4.59   -4.59    0.00  KCl
+
+-------------------------------------------
+Beginning of inverse modeling calculations.
+-------------------------------------------
+
+
+Solution 1: Recharge number 3
+
+                         Input          Delta    Input+Delta
+             pH      7.550e+00  +   0.000e+00  =   7.550e+00
+     Alkalinity      4.016e-03  +   0.000e+00  =   4.016e-03
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
+             Ca      1.200e-03  +  -5.306e-05  =   1.147e-03
+             Cl      2.000e-05  +   0.000e+00  =   2.000e-05
+          Fe(2)      1.000e-06  +   0.000e+00  =   1.000e-06
+          Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      2.000e-05  +   0.000e+00  =   2.000e-05
+             Mg      1.010e-03  +   0.000e+00  =   1.010e-03
+             Na      2.000e-05  +   0.000e+00  =   2.000e-05
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      1.600e-04  +   0.000e+00  =   1.600e-04
+              X      0.000e+00  +   0.000e+00  =   0.000e+00
+        13C(-4)             -7  +           0  =          -7
+         13C(4)             -7  +           0  =          -7
+        34S(-2)            9.7  +           0  =         9.7
+         34S(6)            9.7  +           0  =         9.7
+
+Solution 2: Mysse
+
+                         Input          Delta    Input+Delta
+             pH      6.610e+00  +   0.000e+00  =   6.610e+00
+     Alkalinity      5.258e-03  +   0.000e+00  =   5.258e-03
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      6.870e-03  +   0.000e+00  =   6.870e-03
+             Ca      1.128e-02  +   0.000e+00  =   1.128e-02
+             Cl      1.785e-02  +   0.000e+00  =   1.785e-02
+          Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
+          Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
+           H(0)      1.190e-09  +   0.000e+00  =   1.190e-09
+              K      2.540e-03  +   0.000e+00  =   2.540e-03
+             Mg      4.540e-03  +   0.000e+00  =   4.540e-03
+             Na      3.189e-02  +  -1.256e-03  =   3.063e-02
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
+           S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
+              X      0.000e+00  +   0.000e+00  =   0.000e+00
+        13C(-4)           -2.3  +           0  =        -2.3
+         13C(4)           -2.3  +           0  =        -2.3
+        34S(-2)          -22.1  +           0  =       -22.1
+         34S(6)           16.3  +           0  =        16.3
+
+Isotopic composition of phases:
+   13C Dolomite              3  +           0  =           3
+    13C Calcite           -1.5  +           0  =        -1.5
+  34S Anhydrite           13.5  +    -0.65116  =     12.8488
+       13C CH2O            -25  +     3.56577  =    -21.4342
+     34S Pyrite            -22  +           2  =         -20
+
+Solution fractions:                   Minimum        Maximum
+   Solution   1      1.000e+00      9.999e-01      1.000e+00
+   Solution   2      1.000e+00      1.000e+00      1.000e+00
+
+Phase mole transfers:                 Minimum        Maximum
+       Dolomite      1.118e-02      1.022e-02      1.193e-02   CaMg(CO3)2
+        Calcite     -2.393e-02     -2.567e-02     -2.144e-02   CaCO3
+      Anhydrite      2.288e-02      2.076e-02      2.348e-02   CaSO4
+           CH2O      4.138e-03      3.003e-03      5.273e-03   CH2O
+       Goethite      9.642e-04      6.533e-04      1.275e-03   FeOOH
+         Pyrite     -9.648e-04     -1.274e-03     -6.553e-04   FeS2
+           MgX2     -7.652e-03     -8.576e-03     -6.972e-03   MgX2
+            NaX      1.530e-02      1.394e-02      1.715e-02   NaX
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl
+
+Redox mole transfers:    
+          Fe(3)      9.642e-04
+           H(0)     -1.190e-09
+          S(-2)     -2.190e-03
+
+Sum of residuals (epsilons in documentation):         2.684e+00
+Sum of delta/uncertainty limit:                       4.711e+00
+Maximum fractional error in element concentration:    5.000e-02
+
+Model contains minimum number of phases.
+===============================================================================
+
+
+Solution 1: Recharge number 3
+
+                         Input          Delta    Input+Delta
+             pH      7.550e+00  +   0.000e+00  =   7.550e+00
+     Alkalinity      4.016e-03  +   1.061e-04  =   4.122e-03
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      4.300e-03  +   1.136e-04  =   4.414e-03
+             Ca      1.200e-03  +   0.000e+00  =   1.200e-03
+             Cl      2.000e-05  +   0.000e+00  =   2.000e-05
+          Fe(2)      1.000e-06  +   0.000e+00  =   1.000e-06
+          Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
+           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+              K      2.000e-05  +   0.000e+00  =   2.000e-05
+             Mg      1.010e-03  +   0.000e+00  =   1.010e-03
+             Na      2.000e-05  +   0.000e+00  =   2.000e-05
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      0.000e+00  +   0.000e+00  =   0.000e+00
+           S(6)      1.600e-04  +   0.000e+00  =   1.600e-04
+              X      0.000e+00  +   0.000e+00  =   0.000e+00
+        13C(-4)             -7  +           0  =          -7
+         13C(4)             -7  +           0  =          -7
+        34S(-2)            9.7  +           0  =         9.7
+         34S(6)            9.7  +           0  =         9.7
+
+Solution 2: Mysse
+
+                         Input          Delta    Input+Delta
+             pH      6.610e+00  +   5.872e-02  =   6.669e+00
+     Alkalinity      5.258e-03  +   0.000e+00  =   5.258e-03
+          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
+           C(4)      6.870e-03  +  -2.581e-04  =   6.612e-03
+             Ca      1.128e-02  +   0.000e+00  =   1.128e-02
+             Cl      1.785e-02  +   0.000e+00  =   1.785e-02
+          Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
+          Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
+           H(0)      1.190e-09  +   0.000e+00  =   1.190e-09
+              K      2.540e-03  +   0.000e+00  =   2.540e-03
+             Mg      4.540e-03  +   0.000e+00  =   4.540e-03
+             Na      3.189e-02  +  -1.256e-03  =   3.063e-02
+           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
+          S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
+           S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
+              X      0.000e+00  +   0.000e+00  =   0.000e+00
+        13C(-4)           -2.3  +           0  =        -2.3
+         13C(4)           -2.3  +           0  =        -2.3
+        34S(-2)          -22.1  +           0  =       -22.1
+         34S(6)           16.3  +           0  =        16.3
+
+Isotopic composition of phases:
+   13C Dolomite              3  +           2  =           5
+    13C Calcite           -1.5  +          -1  =        -2.5
+  34S Anhydrite           13.5  +   -0.119926  =     13.3801
+       13C CH2O            -25  +           5  =         -20
+     34S Pyrite            -22  +           2  =         -20
+
+Solution fractions:                   Minimum        Maximum
+   Solution   1      1.000e+00      1.000e+00      1.000e+00
+   Solution   2      1.000e+00      1.000e+00      1.000e+00
+
+Phase mole transfers:                 Minimum        Maximum
+       Dolomite      5.443e-03      4.995e-03      5.838e-03   CaMg(CO3)2
+        Calcite     -1.214e-02     -1.333e-02     -1.098e-02   CaCO3
+      Anhydrite      2.252e-02      2.076e-02      2.297e-02   CaSO4
+           CH2O      3.455e-03      3.003e-03      4.297e-03   CH2O
+       Goethite      7.821e-04      6.533e-04      1.015e-03   FeOOH
+         Pyrite     -7.827e-04     -1.014e-03     -6.553e-04   FeS2
+   Ca.75Mg.25X2     -7.652e-03     -8.576e-03     -6.972e-03   Ca.75Mg.25X2
+            NaX      1.530e-02      1.394e-02      1.715e-02   NaX
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl
+
+Redox mole transfers:    
+          Fe(3)      7.821e-04
+           H(0)     -1.190e-09
+          S(-2)     -1.825e-03
+
+Sum of residuals (epsilons in documentation):         4.207e+00
+Sum of delta/uncertainty limit:                       8.243e+00
+Maximum fractional error in element concentration:    5.000e-02
+
+Model contains minimum number of phases.
+===============================================================================
+
+
+Summary of inverse modeling:
+
+	Number of models found: 2
+	Number of minimal models found: 2
+	Number of infeasible sets of phases saved: 28
+	Number of calls to cl1: 80
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex2.sel

@@ -0,0 +1,53 @@
+         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	        temp	si_anhydrite	   si_gypsum	
+           1	      i_soln	           1	         -99	         -99	         -99	           7	           4	      25.000	   -999.9990	   -999.9990	
+           1	       react	           1	         -99	           0	           1	     7.06676	     10.6862	      25.000	     -0.2197	      0.0000	
+           1	       react	           1	         -99	           0	           2	     7.05329	     10.6168	      26.000	     -0.2157	      0.0000	
+           1	       react	           1	         -99	           0	           3	     7.03993	     10.5719	      27.000	     -0.2115	      0.0000	
+           1	       react	           1	         -99	           0	           4	     7.02667	     10.4793	      28.000	     -0.2071	      0.0000	
+           1	       react	           1	         -99	           0	           5	     7.01353	     10.4109	      29.000	     -0.2025	      0.0000	
+           1	       react	           1	         -99	           0	           6	     7.00051	     10.3439	      30.000	     -0.1977	      0.0000	
+           1	       react	           1	         -99	           0	           7	      6.9876	     10.2766	      31.000	     -0.1928	      0.0000	
+           1	       react	           1	         -99	           0	           8	     6.97482	     10.2099	      32.000	     -0.1877	      0.0000	
+           1	       react	           1	         -99	           0	           9	     6.96217	      10.149	      33.000	     -0.1824	      0.0000	
+           1	       react	           1	         -99	           0	          10	     6.94965	     10.0785	      34.000	     -0.1769	      0.0000	
+           1	       react	           1	         -99	           0	          11	     6.93726	     10.0131	      35.000	     -0.1713	      0.0000	
+           1	       react	           1	         -99	           0	          12	       6.925	     9.94603	      36.000	     -0.1655	      0.0000	
+           1	       react	           1	         -99	           0	          13	     6.91288	     9.88397	      37.000	     -0.1595	      0.0000	
+           1	       react	           1	         -99	           0	          14	     6.90089	     9.86516	      38.000	     -0.1533	      0.0000	
+           1	       react	           1	         -99	           0	          15	     6.88905	     9.75536	      39.000	     -0.1470	      0.0000	
+           1	       react	           1	         -99	           0	          16	     6.87734	     9.69233	      40.000	     -0.1406	      0.0000	
+           1	       react	           1	         -99	           0	          17	     6.86578	     9.62865	      41.000	     -0.1340	      0.0000	
+           1	       react	           1	         -99	           0	          18	     6.85435	     9.56448	      42.000	     -0.1272	      0.0000	
+           1	       react	           1	         -99	           0	          19	     6.84307	     9.50323	      43.000	     -0.1203	      0.0000	
+           1	       react	           1	         -99	           0	          20	     6.83193	     9.44484	      44.000	     -0.1132	      0.0000	
+           1	       react	           1	         -99	           0	          21	     6.82093	     9.37869	      45.000	     -0.1060	      0.0000	
+           1	       react	           1	         -99	           0	          22	     6.81008	     9.31598	      46.000	     -0.0986	      0.0000	
+           1	       react	           1	         -99	           0	          23	     6.79936	     9.25548	      47.000	     -0.0911	      0.0000	
+           1	       react	           1	         -99	           0	          24	     6.78879	     9.19236	      48.000	     -0.0835	      0.0000	
+           1	       react	           1	         -99	           0	          25	     6.77836	     9.14193	      49.000	     -0.0757	      0.0000	
+           1	       react	           1	         -99	           0	          26	     6.76807	     9.07059	      50.000	     -0.0678	      0.0000	
+           1	       react	           1	         -99	           0	          27	     6.75793	     9.01241	      51.000	     -0.0597	      0.0000	
+           1	       react	           1	         -99	           0	          28	     6.74792	     8.95269	      52.000	     -0.0515	      0.0000	
+           1	       react	           1	         -99	           0	          29	     6.73806	     8.89104	      53.000	     -0.0432	      0.0000	
+           1	       react	           1	         -99	           0	          30	     6.72833	     8.83437	      54.000	     -0.0347	      0.0000	
+           1	       react	           1	         -99	           0	          31	     6.71874	     8.77256	      55.000	     -0.0261	      0.0000	
+           1	       react	           1	         -99	           0	          32	      6.7093	     8.71589	      56.000	     -0.0174	      0.0000	
+           1	       react	           1	         -99	           0	          33	     6.69999	     8.65867	      57.000	     -0.0085	      0.0000	
+           1	       react	           1	         -99	           0	          34	     6.69076	     8.59025	      58.000	      0.0000	     -0.0004	
+           1	       react	           1	         -99	           0	          35	     6.68054	     8.53312	      59.000	      0.0000	     -0.0095	
+           1	       react	           1	         -99	           0	          36	     6.67043	      8.4773	      60.000	      0.0000	     -0.0187	
+           1	       react	           1	         -99	           0	          37	     6.66041	     8.42236	      61.000	      0.0000	     -0.0280	
+           1	       react	           1	         -99	           0	          38	     6.65049	     8.36458	      62.000	      0.0000	     -0.0375	
+           1	       react	           1	         -99	           0	          39	     6.64066	     8.22145	      63.000	      0.0000	     -0.0471	
+           1	       react	           1	         -99	           0	          40	     6.63093	     8.25388	      64.000	      0.0000	     -0.0567	
+           1	       react	           1	         -99	           0	          41	     6.62129	      8.1986	      65.000	      0.0000	     -0.0665	
+           1	       react	           1	         -99	           0	          42	     6.61175	     8.05474	      66.000	      0.0000	     -0.0764	
+           1	       react	           1	         -99	           0	          43	      6.6023	     8.09202	      67.000	      0.0000	     -0.0864	
+           1	       react	           1	         -99	           0	          44	     6.59294	     8.03836	      68.000	      0.0000	     -0.0966	
+           1	       react	           1	         -99	           0	          45	     6.58367	     7.98491	      69.000	      0.0000	     -0.1068	
+           1	       react	           1	         -99	           0	          46	     6.57449	     7.93039	      70.000	      0.0000	     -0.1171	
+           1	       react	           1	         -99	           0	          47	      6.5654	     7.87729	      71.000	      0.0000	     -0.1276	
+           1	       react	           1	         -99	           0	          48	     6.55641	     7.82446	      72.000	      0.0000	     -0.1381	
+           1	       react	           1	         -99	           0	          49	      6.5475	     7.76904	      73.000	      0.0000	     -0.1488	
+           1	       react	           1	         -99	           0	          50	     6.53867	     7.71679	      74.000	      0.0000	     -0.1595	
+           1	       react	           1	         -99	           0	          51	     6.52994	     7.66434	      75.000	      0.0000	     -0.1704	

Sun/examples/ex3.out

@@ -0,0 +1,789 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex3
+  Output file: ex3.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.        
+	SOLUTION 1  Pure water
+	        pH      7.0
+	        temp    25.0
+	EQUILIBRIUM_PHASES
+	        CO2(g)          -2.0    
+	        Calcite         0.0
+	SAVE solution 1
+	END
+-----
+TITLE
+-----
+
+ Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.        
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	Pure water
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Pure water     
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =   4.000    
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.001e-07
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   1.082e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.002e-07   1.001e-07    -6.999    -6.999    -0.000
+	H+                1.001e-07   1.000e-07    -7.000    -7.000    -0.000
+	H2O               5.551e+01   1.000e+00     1.744     0.000     0.000
+H(0)             1.416e-25
+	H2                7.079e-26   7.079e-26   -25.150   -25.150     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -42.080   -42.080     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -22.00  -25.15   -3.15  H2
+	H2O(g)           -1.51    0.00    1.51  H2O
+	O2(g)           -39.12  -42.08   -2.96  O2
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 1.	Pure water
+Using pure phase assemblage 1.	
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  9.998e+00 -1.646e-03
+	CO2(g)           -2.00  -20.15  -18.15  1.000e+01  9.998e+00 -1.976e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 3.622e-03   3.622e-03
+	Ca                1.646e-03   1.646e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.297      Charge balance
+                                       pe  =  -0.987      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   4.826e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.291e-03
+                       Total CO2 (mol/kg)  =   3.622e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  16
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.551511e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               2.137e-07   1.982e-07    -6.670    -6.703    -0.033
+	H+                5.403e-08   5.050e-08    -7.267    -7.297    -0.029
+	H2O               5.551e+01   9.999e-01     1.744    -0.000     0.000
+C(-4)            2.799e-30
+	CH4               2.799e-30   2.802e-30   -29.553   -29.552     0.000
+C(4)             3.622e-03
+	HCO3-             3.224e-03   2.998e-03    -2.492    -2.523    -0.032
+	CO2               3.401e-04   3.405e-04    -3.468    -3.468     0.000
+	CaHCO3+           4.894e-05   4.551e-05    -4.310    -4.342    -0.032
+	CaCO3             5.559e-06   5.565e-06    -5.255    -5.255     0.000
+	CO3-2             3.721e-06   2.784e-06    -5.429    -5.555    -0.126
+Ca               1.646e-03
+	Ca+2              1.591e-03   1.190e-03    -2.798    -2.925    -0.126
+	CaHCO3+           4.894e-05   4.551e-05    -4.310    -4.342    -0.032
+	CaCO3             5.559e-06   5.565e-06    -5.255    -5.255     0.000
+	CaOH+             4.212e-09   3.910e-09    -8.376    -8.408    -0.032
+H(0)             3.403e-16
+	H2                1.701e-16   1.703e-16   -15.769   -15.769     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -60.843   -60.843     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)          -26.69  -29.55   -2.86  CH4
+	CO2(g)           -2.00   -3.47   -1.47  CO2
+	H2(g)           -12.62  -15.77   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	O2(g)           -57.88  -60.84   -2.96  O2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+	TITLE Example 3, part B.--Definition of seawater.
+	SOLUTION 2  Seawater
+	        units   ppm
+	        pH      8.22
+	        pe      8.451
+	        density 1.023
+	        temp    25.0
+	        Ca              412.3
+	        Mg              1291.8
+	        Na              10768.0
+	        K               399.1
+	        Si              4.28
+	        Cl              19353.0
+	        Alkalinity      141.682 as HCO3
+	        S(6)            2712.0
+	END
+-----
+TITLE
+-----
+
+ Example 3, part B.--Definition of seawater.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 2.	Seawater
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Alkalinity        2.406e-03   2.406e-03
+	Ca                1.066e-02   1.066e-02
+	Cl                5.657e-01   5.657e-01
+	K                 1.058e-02   1.058e-02
+	Mg                5.507e-02   5.507e-02
+	Na                4.854e-01   4.854e-01
+	S(6)              2.926e-02   2.926e-02
+	Si                7.382e-05   7.382e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   8.220    
+                                       pe  =   8.451    
+                        Activity of water  =   0.981
+                           Ionic strength  =   6.748e-01
+                       Mass of water (kg)  =   1.000e+00
+                    Total carbon (mol/kg)  =   2.180e-03
+                       Total CO2 (mol/kg)  =   2.180e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   7.967e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+                               Iterations  =   7
+                                  Total H  = 1.110147e+02
+                                  Total O  = 5.563008e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               2.674e-06   1.629e-06    -5.573    -5.788    -0.215
+	H+                7.981e-09   6.026e-09    -8.098    -8.220    -0.122
+	H2O               5.551e+01   9.806e-01     1.744    -0.009     0.000
+C(4)             2.180e-03
+	HCO3-             1.514e-03   1.023e-03    -2.820    -2.990    -0.170
+	MgHCO3+           2.196e-04   1.640e-04    -3.658    -3.785    -0.127
+	NaHCO3            1.668e-04   1.948e-04    -3.778    -3.710     0.067
+	MgCO3             8.914e-05   1.041e-04    -4.050    -3.982     0.067
+	NaCO3-            6.719e-05   5.020e-05    -4.173    -4.299    -0.127
+	CaHCO3+           4.598e-05   3.106e-05    -4.337    -4.508    -0.170
+	CO3-2             3.821e-05   7.960e-06    -4.418    -5.099    -0.681
+	CaCO3             2.725e-05   3.183e-05    -4.565    -4.497     0.067
+	CO2               1.210e-05   1.413e-05    -4.917    -4.850     0.067
+Ca               1.066e-02
+	Ca+2              9.504e-03   2.380e-03    -2.022    -2.623    -0.601
+	CaSO4             1.083e-03   1.266e-03    -2.965    -2.898     0.067
+	CaHCO3+           4.598e-05   3.106e-05    -4.337    -4.508    -0.170
+	CaCO3             2.725e-05   3.183e-05    -4.565    -4.497     0.067
+	CaOH+             8.604e-08   6.429e-08    -7.065    -7.192    -0.127
+	CaHSO4+           5.979e-11   4.467e-11   -10.223   -10.350    -0.127
+Cl               5.657e-01
+	Cl-               5.657e-01   3.528e-01    -0.247    -0.452    -0.205
+H(0)             5.515e-37
+	H2                2.757e-37   3.221e-37   -36.559   -36.492     0.067
+K                1.058e-02
+	K+                1.041e-02   6.495e-03    -1.982    -2.187    -0.205
+	KSO4-             1.627e-04   1.216e-04    -3.789    -3.915    -0.127
+	KOH               3.137e-09   3.665e-09    -8.503    -8.436     0.067
+Mg               5.507e-02
+	Mg+2              4.742e-02   1.371e-02    -1.324    -1.863    -0.539
+	MgSO4             7.330e-03   8.562e-03    -2.135    -2.067     0.067
+	MgHCO3+           2.196e-04   1.640e-04    -3.658    -3.785    -0.127
+	MgCO3             8.914e-05   1.041e-04    -4.050    -3.982     0.067
+	MgOH+             1.084e-05   8.100e-06    -4.965    -5.092    -0.127
+Na               4.854e-01
+	Na+               4.791e-01   3.387e-01    -0.320    -0.470    -0.151
+	NaSO4-            6.053e-03   4.523e-03    -2.218    -2.345    -0.127
+	NaHCO3            1.668e-04   1.948e-04    -3.778    -3.710     0.067
+	NaCO3-            6.719e-05   5.020e-05    -4.173    -4.299    -0.127
+	NaOH              3.117e-07   3.641e-07    -6.506    -6.439     0.067
+O(0)             6.614e-20
+	O2                3.307e-20   3.863e-20   -19.481   -19.413     0.067
+S(6)             2.926e-02
+	SO4-2             1.463e-02   2.664e-03    -1.835    -2.574    -0.740
+	MgSO4             7.330e-03   8.562e-03    -2.135    -2.067     0.067
+	NaSO4-            6.053e-03   4.523e-03    -2.218    -2.345    -0.127
+	CaSO4             1.083e-03   1.266e-03    -2.965    -2.898     0.067
+	KSO4-             1.627e-04   1.216e-04    -3.789    -3.915    -0.127
+	HSO4-             2.089e-09   1.561e-09    -8.680    -8.807    -0.127
+	CaHSO4+           5.979e-11   4.467e-11   -10.223   -10.350    -0.127
+Si               7.382e-05
+	H4SiO4            7.110e-05   8.306e-05    -4.148    -4.081     0.067
+	H3SiO4-           2.720e-06   2.032e-06    -5.565    -5.692    -0.127
+	H2SiO4-2          7.362e-11   2.294e-11   -10.133   -10.639    -0.506
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -0.84   -5.20   -4.36  CaSO4
+	Aragonite         0.61   -7.72   -8.34  CaCO3
+	Calcite           0.76   -7.72   -8.48  CaCO3
+	Chalcedony       -0.51   -4.06   -3.55  SiO2
+	Chrysotile        3.36   35.56   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -3.38   -4.85   -1.47  CO2
+	Dolomite          2.41  -14.68  -17.09  CaMg(CO3)2
+	Gypsum           -0.63   -5.21   -4.58  CaSO4:2H2O
+	H2(g)           -33.34  -36.49   -3.15  H2
+	H2O(g)           -1.52   -0.01    1.51  H2O
+	Halite           -2.50   -0.92    1.58  NaCl
+	O2(g)           -16.45  -19.41   -2.96  O2
+	Quartz           -0.08   -4.06   -3.98  SiO2
+	Sepiolite         1.16   16.92   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)     -1.74   16.92   18.66  Mg2Si3O7.5OH:3H2O
+	SiO2(a)          -1.35   -4.06   -2.71  SiO2
+	Talc              6.04   27.44   21.40  Mg3Si4O10(OH)2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 3.
+------------------------------------
+
+	TITLE Example 3, part C.--Mix 70% ground water, 30% seawater.
+	MIX 1
+	        1      0.7
+	        2      0.3
+	SAVE solution   3
+	END
+-----
+TITLE
+-----
+
+ Example 3, part C.--Mix 70% ground water, 30% seawater.
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using mix 1.	
+
+Mixture 1.	
+
+	  7.000e-01 Solution 1	Solution after simulation 1.                           
+	  3.000e-01 Solution 2	Seawater                                               
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 3.189e-03   3.189e-03
+	Ca                4.350e-03   4.350e-03
+	Cl                1.697e-01   1.697e-01
+	K                 3.173e-03   3.173e-03
+	Mg                1.652e-02   1.652e-02
+	Na                1.456e-01   1.456e-01
+	S                 8.777e-03   8.777e-03
+	Si                2.215e-05   2.215e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.351      Charge balance
+                                       pe  =  -1.717      Adjusted to redox equilibrium
+                        Activity of water  =   0.994
+                           Ionic strength  =   2.087e-01
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.026e-03
+                       Total CO2 (mol/kg)  =   3.189e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   2.390e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+                               Iterations  =  13
+                                  Total H  = 1.110131e+02
+                                  Total O  = 5.554960e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               3.170e-07   2.231e-07    -6.499    -6.651    -0.153
+	H+                5.603e-08   4.460e-08    -7.252    -7.351    -0.099
+	H2O               5.551e+01   9.941e-01     1.744    -0.003     0.000
+C(-4)            4.007e-25
+	CH4               4.007e-25   4.204e-25   -24.397   -24.376     0.021
+C(4)             3.189e-03
+	HCO3-             2.662e-03   1.980e-03    -2.575    -2.703    -0.129
+	CO2               1.904e-04   1.998e-04    -3.720    -3.699     0.021
+	MgHCO3+           1.545e-04   1.151e-04    -3.811    -3.939    -0.128
+	NaHCO3            1.137e-04   1.192e-04    -3.944    -3.924     0.021
+	CaHCO3+           4.245e-05   3.158e-05    -4.372    -4.501    -0.129
+	MgCO3             9.408e-06   9.871e-06    -5.027    -5.006     0.021
+	CO3-2             6.803e-06   2.082e-06    -5.167    -5.682    -0.514
+	NaCO3-            5.572e-06   4.151e-06    -5.254    -5.382    -0.128
+	CaCO3             4.166e-06   4.371e-06    -5.380    -5.359     0.021
+Ca               4.350e-03
+	Ca+2              3.928e-03   1.250e-03    -2.406    -2.903    -0.497
+	CaSO4             3.753e-04   3.938e-04    -3.426    -3.405     0.021
+	CaHCO3+           4.245e-05   3.158e-05    -4.372    -4.501    -0.129
+	CaCO3             4.166e-06   4.371e-06    -5.380    -5.359     0.021
+	CaOH+             6.204e-09   4.622e-09    -8.207    -8.335    -0.128
+	CaHSO4+           1.381e-10   1.029e-10    -9.860    -9.988    -0.128
+Cl               1.697e-01
+	Cl-               1.697e-01   1.203e-01    -0.770    -0.920    -0.149
+H(0)             7.279e-15
+	H2                3.640e-15   3.819e-15   -14.439   -14.418     0.021
+K                3.173e-03
+	K+                3.140e-03   2.226e-03    -2.503    -2.652    -0.149
+	KSO4-             3.316e-05   2.470e-05    -4.479    -4.607    -0.128
+	KOH               1.639e-10   1.720e-10    -9.785    -9.764     0.021
+Mg               1.652e-02
+	Mg+2              1.460e-02   4.968e-03    -1.836    -2.304    -0.468
+	MgSO4             1.753e-03   1.839e-03    -2.756    -2.735     0.021
+	MgHCO3+           1.545e-04   1.151e-04    -3.811    -3.939    -0.128
+	MgCO3             9.408e-06   9.871e-06    -5.027    -5.006     0.021
+	MgOH+             5.396e-07   4.020e-07    -6.268    -6.396    -0.128
+Na               1.456e-01
+	Na+               1.444e-01   1.071e-01    -0.841    -0.970    -0.130
+	NaSO4-            1.138e-03   8.476e-04    -2.944    -3.072    -0.128
+	NaHCO3            1.137e-04   1.192e-04    -3.944    -3.924     0.021
+	NaCO3-            5.572e-06   4.151e-06    -5.254    -5.382    -0.128
+	NaOH              1.503e-08   1.577e-08    -7.823    -7.802     0.021
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -63.570   -63.549     0.021
+S(-2)            4.890e-22
+	HS-               3.876e-22   2.728e-22   -21.412   -21.564    -0.153
+	H2S               1.014e-22   1.064e-22   -21.994   -21.973     0.021
+	S-2               2.513e-27   7.386e-28   -26.600   -27.132    -0.532
+S(6)             8.777e-03
+	SO4-2             5.478e-03   1.579e-03    -2.261    -2.802    -0.540
+	MgSO4             1.753e-03   1.839e-03    -2.756    -2.735     0.021
+	NaSO4-            1.138e-03   8.476e-04    -2.944    -3.072    -0.128
+	CaSO4             3.753e-04   3.938e-04    -3.426    -3.405     0.021
+	KSO4-             3.316e-05   2.470e-05    -4.479    -4.607    -0.128
+	HSO4-             9.193e-09   6.849e-09    -8.037    -8.164    -0.128
+	CaHSO4+           1.381e-10   1.029e-10    -9.860    -9.988    -0.128
+Si               2.215e-05
+	H4SiO4            2.204e-05   2.313e-05    -4.657    -4.636     0.021
+	H3SiO4-           1.026e-07   7.646e-08    -6.989    -7.117    -0.128
+	H2SiO4-2          3.784e-13   1.166e-13   -12.422   -12.933    -0.511
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -1.34   -5.70   -4.36  CaSO4
+	Aragonite        -0.25   -8.58   -8.34  CaCO3
+	Calcite          -0.10   -8.58   -8.48  CaCO3
+	CH4(g)          -21.52  -24.38   -2.86  CH4
+	Chalcedony       -1.08   -4.63   -3.55  SiO2
+	Chrysotile       -4.28   27.92   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -2.23   -3.70   -1.47  CO2
+	Dolomite          0.52  -16.57  -17.09  CaMg(CO3)2
+	Gypsum           -1.13   -5.71   -4.58  CaSO4:2H2O
+	H2(g)           -11.27  -14.42   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)          -20.98  -21.97   -1.00  H2S
+	Halite           -3.47   -1.89    1.58  NaCl
+	O2(g)           -60.59  -63.55   -2.96  O2
+	Quartz           -0.65   -4.63   -3.98  SiO2
+	Sepiolite        -4.87   10.89   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)     -7.77   10.89   18.66  Mg2Si3O7.5OH:3H2O
+	SiO2(a)          -1.92   -4.63   -2.71  SiO2
+	Sulfur          -15.59  -10.71    4.88  S
+	Talc             -2.74   18.66   21.40  Mg3Si4O10(OH)2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 4.
+------------------------------------
+
+	TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
+	EQUILIBRIUM_PHASES 1
+	        Calcite         0.0
+	        Dolomite        0.0
+	USE solution 3
+	END
+-----
+TITLE
+-----
+
+ Example 3, part D.--Equilibrate mixture with calcite and dolomite.
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 3.	Solution after simulation 3.
+Using pure phase assemblage 1.	
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  9.984e+00 -1.571e-02
+	Dolomite          0.00  -17.09  -17.09  1.000e+01  1.001e+01  7.935e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 3.029e-03   3.029e-03
+	Ca                1.213e-02   1.212e-02
+	Cl                1.697e-01   1.697e-01
+	K                 3.173e-03   3.173e-03
+	Mg                8.585e-03   8.585e-03
+	Na                1.456e-01   1.456e-01
+	S                 8.777e-03   8.777e-03
+	Si                2.215e-05   2.215e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.056      Charge balance
+                                       pe  =  -1.421      Adjusted to redox equilibrium
+                        Activity of water  =   0.994
+                           Ionic strength  =   2.087e-01
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   2.704e-03
+                       Total CO2 (mol/kg)  =   3.029e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   2.390e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+                               Iterations  =   5
+                                  Total H  = 1.110131e+02
+                                  Total O  = 5.554912e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.609e-07   1.132e-07    -6.793    -6.946    -0.153
+	H+                1.104e-07   8.788e-08    -6.957    -7.056    -0.099
+	H2O               5.551e+01   9.941e-01     1.744    -0.003     0.000
+C(-4)            6.977e-25
+	CH4               6.977e-25   7.320e-25   -24.156   -24.135     0.021
+C(4)             3.029e-03
+	HCO3-             2.397e-03   1.783e-03    -2.620    -2.749    -0.129
+	CO2               3.377e-04   3.543e-04    -3.471    -3.451     0.021
+	CaHCO3+           1.065e-04   7.920e-05    -3.973    -4.101    -0.129
+	NaHCO3            1.023e-04   1.073e-04    -3.990    -3.969     0.021
+	MgHCO3+           7.221e-05   5.380e-05    -4.141    -4.269    -0.128
+	CaCO3             5.304e-06   5.565e-06    -5.275    -5.255     0.021
+	CO3-2             3.109e-06   9.513e-07    -5.507    -6.022    -0.514
+	NaCO3-            2.546e-06   1.897e-06    -5.594    -5.722    -0.128
+	MgCO3             2.232e-06   2.341e-06    -5.651    -5.631     0.021
+Ca               1.213e-02
+	Ca+2              1.095e-02   3.482e-03    -1.961    -2.458    -0.497
+	CaSO4             1.067e-03   1.119e-03    -2.972    -2.951     0.021
+	CaHCO3+           1.065e-04   7.920e-05    -3.973    -4.101    -0.129
+	CaCO3             5.304e-06   5.565e-06    -5.275    -5.255     0.021
+	CaOH+             8.774e-09   6.537e-09    -8.057    -8.185    -0.128
+	CaHSO4+           7.734e-10   5.762e-10    -9.112    -9.239    -0.128
+Cl               1.697e-01
+	Cl-               1.697e-01   1.203e-01    -0.770    -0.920    -0.149
+H(0)             7.246e-15
+	H2                3.623e-15   3.801e-15   -14.441   -14.420     0.021
+K                3.173e-03
+	K+                3.140e-03   2.225e-03    -2.503    -2.653    -0.149
+	KSO4-             3.381e-05   2.519e-05    -4.471    -4.599    -0.128
+	KOH               8.319e-11   8.729e-11   -10.080   -10.059     0.021
+Mg               8.585e-03
+	Mg+2              7.582e-03   2.579e-03    -2.120    -2.588    -0.468
+	MgSO4             9.283e-04   9.740e-04    -3.032    -3.011     0.021
+	MgHCO3+           7.221e-05   5.380e-05    -4.141    -4.269    -0.128
+	MgCO3             2.232e-06   2.341e-06    -5.651    -5.631     0.021
+	MgOH+             1.422e-07   1.059e-07    -6.847    -6.975    -0.128
+Na               1.456e-01
+	Na+               1.444e-01   1.071e-01    -0.841    -0.970    -0.130
+	NaSO4-            1.160e-03   8.644e-04    -2.935    -3.063    -0.128
+	NaHCO3            1.023e-04   1.073e-04    -3.990    -3.969     0.021
+	NaCO3-            2.546e-06   1.897e-06    -5.594    -5.722    -0.128
+	NaOH              7.627e-09   8.002e-09    -8.118    -8.097     0.021
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -63.566   -63.545     0.021
+S(-2)            1.159e-21
+	HS-               7.648e-22   5.382e-22   -21.116   -21.269    -0.153
+	H2S               3.941e-22   4.136e-22   -21.404   -21.383     0.021
+	S-2               2.517e-27   7.397e-28   -26.599   -27.131    -0.532
+S(6)             8.777e-03
+	SO4-2             5.588e-03   1.611e-03    -2.253    -2.793    -0.540
+	NaSO4-            1.160e-03   8.644e-04    -2.935    -3.063    -0.128
+	CaSO4             1.067e-03   1.119e-03    -2.972    -2.951     0.021
+	MgSO4             9.283e-04   9.740e-04    -3.032    -3.011     0.021
+	KSO4-             3.381e-05   2.519e-05    -4.471    -4.599    -0.128
+	HSO4-             1.847e-08   1.376e-08    -7.733    -7.861    -0.128
+	CaHSO4+           7.734e-10   5.762e-10    -9.112    -9.239    -0.128
+Si               2.215e-05
+	H4SiO4            2.210e-05   2.318e-05    -4.656    -4.635     0.021
+	H3SiO4-           5.221e-08   3.890e-08    -7.282    -7.410    -0.128
+	H2SiO4-2          9.772e-14   3.011e-14   -13.010   -13.521    -0.511
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -0.89   -5.25   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)          -21.28  -24.14   -2.86  CH4
+	Chalcedony       -1.08   -4.63   -3.55  SiO2
+	Chrysotile       -6.90   25.30   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -1.98   -3.45   -1.47  CO2
+	Dolomite          0.00  -17.09  -17.09  CaMg(CO3)2
+	Gypsum           -0.68   -5.26   -4.58  CaSO4:2H2O
+	H2(g)           -11.27  -14.42   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)          -20.39  -21.38   -1.00  H2S
+	Halite           -3.47   -1.89    1.58  NaCl
+	O2(g)           -60.58  -63.54   -2.96  O2
+	Quartz           -0.65   -4.63   -3.98  SiO2
+	Sepiolite        -6.62    9.14   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)     -9.52    9.14   18.66  Mg2Si3O7.5OH:3H2O
+	SiO2(a)          -1.92   -4.63   -2.71  SiO2
+	Sulfur          -15.00  -10.11    4.88  S
+	Talc             -5.36   16.04   21.40  Mg3Si4O10(OH)2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 5.
+------------------------------------
+
+	TITLE Example 3, part E.--Equilibrate mixture with calcite only.
+	EQUILIBRIUM_PHASES 2
+	        Calcite         0.0
+	USE solution 3
+	END
+-----
+TITLE
+-----
+
+ Example 3, part E.--Equilibrate mixture with calcite only.
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 3.	Solution after simulation 3.
+Using pure phase assemblage 2.	
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  1.000e+01 -3.992e-05
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 3.229e-03   3.229e-03
+	Ca                4.390e-03   4.390e-03
+	Cl                1.697e-01   1.697e-01
+	K                 3.173e-03   3.173e-03
+	Mg                1.652e-02   1.652e-02
+	Na                1.456e-01   1.456e-01
+	S                 8.777e-03   8.777e-03
+	Si                2.215e-05   2.215e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.442      Charge balance
+                                       pe  =  -1.861      Adjusted to redox equilibrium
+                        Activity of water  =   0.994
+                           Ionic strength  =   2.088e-01
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   3.106e-03
+                       Total CO2 (mol/kg)  =   3.229e-03
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   2.390e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+                               Iterations  =   6
+                                  Total H  = 1.110131e+02
+                                  Total O  = 5.554972e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               3.915e-07   2.755e-07    -6.407    -6.560    -0.153
+	H+                4.537e-08   3.612e-08    -7.343    -7.442    -0.099
+	H2O               5.551e+01   9.941e-01     1.744    -0.003     0.000
+C(-4)            8.842e-25
+	CH4               8.842e-25   9.278e-25   -24.053   -24.033     0.021
+C(4)             3.229e-03
+	HCO3-             2.721e-03   2.024e-03    -2.565    -2.694    -0.129
+	MgHCO3+           1.579e-04   1.176e-04    -3.802    -3.930    -0.128
+	CO2               1.576e-04   1.653e-04    -3.803    -3.782     0.021
+	NaHCO3            1.161e-04   1.219e-04    -3.935    -3.914     0.021
+	CaHCO3+           4.376e-05   3.255e-05    -4.359    -4.487    -0.129
+	MgCO3             1.187e-05   1.245e-05    -4.926    -4.905     0.021
+	CO3-2             8.587e-06   2.628e-06    -5.066    -5.580    -0.514
+	NaCO3-            7.033e-06   5.240e-06    -5.153    -5.281    -0.128
+	CaCO3             5.304e-06   5.565e-06    -5.275    -5.255     0.021
+Ca               4.390e-03
+	Ca+2              3.963e-03   1.261e-03    -2.402    -2.899    -0.497
+	CaSO4             3.784e-04   3.971e-04    -3.422    -3.401     0.021
+	CaHCO3+           4.376e-05   3.255e-05    -4.359    -4.487    -0.129
+	CaCO3             5.304e-06   5.565e-06    -5.275    -5.255     0.021
+	CaOH+             7.728e-09   5.758e-09    -8.112    -8.240    -0.128
+	CaHSO4+           1.128e-10   8.402e-11    -9.948   -10.076    -0.128
+Cl               1.697e-01
+	Cl-               1.697e-01   1.203e-01    -0.770    -0.920    -0.149
+H(0)             9.302e-15
+	H2                4.651e-15   4.880e-15   -14.332   -14.312     0.021
+K                3.173e-03
+	K+                3.140e-03   2.226e-03    -2.503    -2.652    -0.149
+	KSO4-             3.314e-05   2.469e-05    -4.480    -4.607    -0.128
+	KOH               2.025e-10   2.124e-10    -9.694    -9.673     0.021
+Mg               1.652e-02
+	Mg+2              1.460e-02   4.966e-03    -1.836    -2.304    -0.468
+	MgSO4             1.752e-03   1.838e-03    -2.757    -2.736     0.021
+	MgHCO3+           1.579e-04   1.176e-04    -3.802    -3.930    -0.128
+	MgCO3             1.187e-05   1.245e-05    -4.926    -4.905     0.021
+	MgOH+             6.661e-07   4.963e-07    -6.176    -6.304    -0.128
+Na               1.456e-01
+	Na+               1.444e-01   1.071e-01    -0.841    -0.970    -0.130
+	NaSO4-            1.137e-03   8.472e-04    -2.944    -3.072    -0.128
+	NaHCO3            1.161e-04   1.219e-04    -3.935    -3.914     0.021
+	NaCO3-            7.033e-06   5.240e-06    -5.153    -5.281    -0.128
+	NaOH              1.856e-08   1.947e-08    -7.731    -7.711     0.021
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -63.783   -63.762     0.021
+S(-2)            1.014e-21
+	HS-               8.367e-22   5.888e-22   -21.077   -21.230    -0.153
+	H2S               1.772e-22   1.860e-22   -21.751   -21.731     0.021
+	S-2               6.701e-27   1.969e-27   -26.174   -26.706    -0.532
+S(6)             8.777e-03
+	SO4-2             5.477e-03   1.579e-03    -2.261    -2.802    -0.540
+	MgSO4             1.752e-03   1.838e-03    -2.757    -2.736     0.021
+	NaSO4-            1.137e-03   8.472e-04    -2.944    -3.072    -0.128
+	CaSO4             3.784e-04   3.971e-04    -3.422    -3.401     0.021
+	KSO4-             3.314e-05   2.469e-05    -4.480    -4.607    -0.128
+	HSO4-             7.441e-09   5.544e-09    -8.128    -8.256    -0.128
+	CaHSO4+           1.128e-10   8.402e-11    -9.948   -10.076    -0.128
+Si               2.215e-05
+	H4SiO4            2.202e-05   2.311e-05    -4.657    -4.636     0.021
+	H3SiO4-           1.266e-07   9.432e-08    -6.898    -7.025    -0.128
+	H2SiO4-2          5.766e-13   1.776e-13   -12.239   -12.750    -0.511
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -1.34   -5.70   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)          -21.17  -24.03   -2.86  CH4
+	Chalcedony       -1.08   -4.63   -3.55  SiO2
+	Chrysotile       -3.73   28.47   32.20  Mg3Si2O5(OH)4
+	CO2(g)           -2.31   -3.78   -1.47  CO2
+	Dolomite          0.73  -16.36  -17.09  CaMg(CO3)2
+	Gypsum           -1.13   -5.71   -4.58  CaSO4:2H2O
+	H2(g)           -11.16  -14.31   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)          -20.73  -21.73   -1.00  H2S
+	Halite           -3.47   -1.89    1.58  NaCl
+	O2(g)           -60.80  -63.76   -2.96  O2
+	Quartz           -0.65   -4.63   -3.98  SiO2
+	Sepiolite        -4.51   11.25   15.76  Mg2Si3O7.5OH:3H2O
+	Sepiolite(d)     -7.41   11.25   18.66  Mg2Si3O7.5OH:3H2O
+	SiO2(a)          -1.92   -4.63   -2.71  SiO2
+	Sulfur          -15.45  -10.57    4.88  S
+	Talc             -2.19   19.21   21.40  Mg3Si4O10(OH)2
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 6.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex4.out

@@ -0,0 +1,478 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex4
+  Output file: ex4.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 4a.--Rain water evaporation
+	SOLUTION 1  Precipitation from Central Oklahoma
+	        units           mg/L
+	        pH              4.5   # estimated
+	        temp            25.0
+	        Ca              .384
+	        Mg              .043
+	        Na              .141
+	        K               .036
+	        Cl              .236
+	        C(4)            .1      CO2(g)  -3.5
+	        S(6)            1.3
+	        N(-3)           .208
+	        N(5)            .237
+	REACTION 1
+	        H2O     -1.0
+	        52.73 moles
+	SAVE solution 2
+	END
+-----
+TITLE
+-----
+
+ Example 4a.--Rain water evaporation
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	Precipitation from Central Oklahoma
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C(4)              1.092e-05   1.092e-05  Equilibrium with CO2(g)
+	Ca                9.581e-06   9.581e-06
+	Cl                6.657e-06   6.657e-06
+	K                 9.207e-07   9.207e-07
+	Mg                1.769e-06   1.769e-06
+	N(-3)             1.485e-05   1.485e-05
+	N(5)              1.692e-05   1.692e-05
+	Na                6.133e-06   6.133e-06
+	S(6)              1.353e-05   1.353e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   4.500    
+                                       pe  =   4.000    
+                        Activity of water  =   1.000
+                           Ionic strength  =   8.838e-05
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -3.185e-05
+                       Total CO2 (mol/kg)  =   1.092e-05
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   2.581e-05
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  20.29
+                               Iterations  =   3
+                                  Total H  = 1.110125e+02
+                                  Total O  = 5.550634e+01
+
+---------------------------------Redox couples---------------------------------
+
+	Redox couple             pe  Eh (volts)
+
+	N(-3)/N(5)           9.2667      0.5482
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	H+                3.196e-05   3.162e-05    -4.495    -4.500    -0.005
+	OH-               3.200e-10   3.166e-10    -9.495    -9.500    -0.005
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+C(4)             1.092e-05
+	CO2               1.077e-05   1.077e-05    -4.968    -4.968     0.000
+	HCO3-             1.531e-07   1.514e-07    -6.815    -6.820    -0.005
+	CaHCO3+           1.787e-11   1.768e-11   -10.748   -10.753    -0.005
+	MgHCO3+           3.025e-12   2.992e-12   -11.519   -11.524    -0.005
+	NaHCO3            5.166e-13   5.166e-13   -12.287   -12.287     0.000
+	CO3-2             2.345e-13   2.246e-13   -12.630   -12.649    -0.019
+	CaCO3             3.452e-15   3.452e-15   -14.462   -14.462     0.000
+	MgCO3             3.619e-16   3.619e-16   -15.441   -15.441     0.000
+	NaCO3-            2.565e-17   2.537e-17   -16.591   -16.596    -0.005
+Ca               9.581e-06
+	Ca+2              9.557e-06   9.151e-06    -5.020    -5.039    -0.019
+	CaSO4             2.353e-08   2.353e-08    -7.628    -7.628     0.000
+	CaHCO3+           1.787e-11   1.768e-11   -10.748   -10.753    -0.005
+	CaHSO4+           4.408e-12   4.360e-12   -11.356   -11.361    -0.005
+	CaOH+             4.855e-14   4.803e-14   -13.314   -13.319    -0.005
+	CaCO3             3.452e-15   3.452e-15   -14.462   -14.462     0.000
+Cl               6.657e-06
+	Cl-               6.657e-06   6.585e-06    -5.177    -5.181    -0.005
+H(0)             1.416e-20
+	H2                7.079e-21   7.079e-21   -20.150   -20.150     0.000
+K                9.207e-07
+	K+                9.206e-07   9.106e-07    -6.036    -6.041    -0.005
+	KSO4-             8.337e-11   8.247e-11   -10.079   -10.084    -0.005
+	KOH               9.984e-17   9.985e-17   -16.001   -16.001     0.000
+Mg               1.769e-06
+	Mg+2              1.764e-06   1.689e-06    -5.754    -5.772    -0.019
+	MgSO4             5.103e-09   5.103e-09    -8.292    -8.292     0.000
+	MgHCO3+           3.025e-12   2.992e-12   -11.519   -11.524    -0.005
+	MgOH+             1.960e-13   1.939e-13   -12.708   -12.712    -0.005
+	MgCO3             3.619e-16   3.619e-16   -15.441   -15.441     0.000
+N(-3)            1.485e-05
+	NH4+              1.485e-05   1.469e-05    -4.828    -4.833    -0.005
+	NH4SO4-           2.465e-09   2.438e-09    -8.608    -8.613    -0.005
+	NH3               2.646e-10   2.647e-10    -9.577    -9.577     0.000
+N(5)             1.692e-05
+	NO3-              1.692e-05   1.674e-05    -4.772    -4.776    -0.005
+Na               6.133e-06
+	Na+               6.133e-06   6.066e-06    -5.212    -5.217    -0.005
+	NaSO4-            3.962e-10   3.919e-10    -9.402    -9.407    -0.005
+	NaHCO3            5.166e-13   5.166e-13   -12.287   -12.287     0.000
+	NaOH              1.267e-15   1.267e-15   -14.897   -14.897     0.000
+	NaCO3-            2.565e-17   2.537e-17   -16.591   -16.596    -0.005
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -52.080   -52.080     0.000
+S(6)             1.353e-05
+	SO4-2             1.346e-05   1.289e-05    -4.871    -4.890    -0.019
+	HSO4-             4.006e-08   3.963e-08    -7.397    -7.402    -0.005
+	CaSO4             2.353e-08   2.353e-08    -7.628    -7.628     0.000
+	MgSO4             5.103e-09   5.103e-09    -8.292    -8.292     0.000
+	NH4SO4-           2.465e-09   2.438e-09    -8.608    -8.613    -0.005
+	NaSO4-            3.962e-10   3.919e-10    -9.402    -9.407    -0.005
+	KSO4-             8.337e-11   8.247e-11   -10.079   -10.084    -0.005
+	CaHSO4+           4.408e-12   4.360e-12   -11.356   -11.361    -0.005
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -5.57   -9.93   -4.36  CaSO4
+	Aragonite        -9.35  -17.69   -8.34  CaCO3
+	Calcite          -9.21  -17.69   -8.48  CaCO3
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Dolomite        -19.02  -36.11  -17.09  CaMg(CO3)2
+	Gypsum           -5.35   -9.93   -4.58  CaSO4:2H2O
+	H2(g)           -17.00  -20.15   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	Halite          -11.98  -10.40    1.58  NaCl
+	NH3(g)          -11.35   -9.58    1.77  NH3
+	O2(g)           -49.12  -52.08   -2.96  O2
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 1.	Precipitation from Central Oklahoma
+Using reaction 1.	
+
+Reaction 1.	Irreversible reaction defined in simulation 1.
+
+	  5.273e+01 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	H2O                 -1.00
+
+	                 Relative
+	Element             moles
+	H                   -2.00
+	O                   -1.00
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.183e-04   1.092e-05
+	Ca                1.916e-04   9.581e-06
+	Cl                1.331e-04   6.657e-06
+	K                 1.841e-05   9.207e-07
+	Mg                3.536e-05   1.769e-06
+	N                 6.352e-04   3.177e-05
+	Na                1.226e-04   6.133e-06
+	S                 2.706e-04   1.353e-05
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.148      Charge balance
+                                       pe  =  16.530      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.528e-03
+                       Mass of water (kg)  =   5.002e-02
+                 Total alkalinity (eq/kg)  =  -7.555e-04
+                       Total CO2 (mol/kg)  =   2.183e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   2.581e-05
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.31
+                               Iterations  =  20
+                                  Total H  = 5.552525e+00
+                                  Total O  = 2.776344e+00
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	H+                7.406e-04   7.108e-04    -3.130    -3.148    -0.018
+	OH-               1.472e-11   1.408e-11   -10.832   -10.851    -0.019
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+C(-4)            0.000e+00
+	CH4               0.000e+00   0.000e+00  -136.693  -136.693     0.000
+C(4)             2.183e-04
+	CO2               2.182e-04   2.182e-04    -3.661    -3.661     0.000
+	HCO3-             1.425e-07   1.366e-07    -6.846    -6.865    -0.019
+	CaHCO3+           2.834e-10   2.715e-10    -9.548    -9.566    -0.019
+	MgHCO3+           4.780e-11   4.576e-11   -10.321   -10.340    -0.019
+	NaHCO3            9.005e-12   9.008e-12   -11.046   -11.045     0.000
+	CO3-2             1.070e-14   9.010e-15   -13.971   -14.045    -0.074
+	CaCO3             2.358e-15   2.359e-15   -14.627   -14.627     0.000
+	MgCO3             2.461e-16   2.462e-16   -15.609   -15.609     0.000
+	NaCO3-            2.056e-17   1.968e-17   -16.687   -16.706    -0.019
+Ca               1.916e-04
+	Ca+2              1.851e-04   1.559e-04    -3.733    -3.807    -0.075
+	CaSO4             6.474e-06   6.477e-06    -5.189    -5.189     0.000
+	CaHSO4+           2.817e-08   2.697e-08    -7.550    -7.569    -0.019
+	CaHCO3+           2.834e-10   2.715e-10    -9.548    -9.566    -0.019
+	CaOH+             3.801e-14   3.639e-14   -13.420   -13.439    -0.019
+	CaCO3             2.358e-15   2.359e-15   -14.627   -14.627     0.000
+Cl               1.331e-04
+	Cl-               1.331e-04   1.274e-04    -3.876    -3.895    -0.019
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -42.506   -42.506     0.000
+K                1.841e-05
+	K+                1.838e-05   1.759e-05    -4.736    -4.755    -0.019
+	KSO4-             2.689e-08   2.575e-08    -7.570    -7.589    -0.019
+	KOH               8.579e-17   8.582e-17   -16.067   -16.066     0.000
+Mg               3.536e-05
+	Mg+2              3.396e-05   2.864e-05    -4.469    -4.543    -0.074
+	MgSO4             1.398e-06   1.398e-06    -5.855    -5.854     0.000
+	MgHCO3+           4.780e-11   4.576e-11   -10.321   -10.340    -0.019
+	MgOH+             1.528e-13   1.463e-13   -12.816   -12.835    -0.019
+	MgCO3             2.461e-16   2.462e-16   -15.609   -15.609     0.000
+N(-3)            0.000e+00
+	NH4+              0.000e+00   0.000e+00   -48.438   -48.457    -0.019
+	NH4SO4-           0.000e+00   0.000e+00   -51.009   -51.028    -0.019
+	NH3               0.000e+00   0.000e+00   -54.553   -54.553     0.000
+N(0)             4.751e-04
+	N2                2.375e-04   2.376e-04    -3.624    -3.624     0.000
+N(3)             2.623e-15
+	NO2-              2.623e-15   2.510e-15   -14.581   -14.600    -0.019
+N(5)             1.601e-04
+	NO3-              1.601e-04   1.532e-04    -3.796    -3.815    -0.019
+Na               1.226e-04
+	Na+               1.225e-04   1.173e-04    -3.912    -3.931    -0.019
+	NaSO4-            1.279e-07   1.224e-07    -6.893    -6.912    -0.019
+	NaHCO3            9.005e-12   9.008e-12   -11.046   -11.045     0.000
+	NaOH              1.090e-15   1.090e-15   -14.963   -14.962     0.000
+	NaCO3-            2.056e-17   1.968e-17   -16.687   -16.706    -0.019
+O(0)             8.553e-08
+	O2                4.277e-08   4.278e-08    -7.369    -7.369     0.000
+S(-2)            0.000e+00
+	H2S               0.000e+00   0.000e+00  -126.809  -126.809     0.000
+	HS-               0.000e+00   0.000e+00  -130.583  -130.602    -0.019
+	S-2               0.000e+00   0.000e+00  -140.297  -140.372    -0.075
+S(6)             2.706e-04
+	SO4-2             2.475e-04   2.083e-04    -3.606    -3.681    -0.075
+	HSO4-             1.503e-05   1.439e-05    -4.823    -4.842    -0.019
+	CaSO4             6.474e-06   6.477e-06    -5.189    -5.189     0.000
+	MgSO4             1.398e-06   1.398e-06    -5.855    -5.854     0.000
+	NaSO4-            1.279e-07   1.224e-07    -6.893    -6.912    -0.019
+	CaHSO4+           2.817e-08   2.697e-08    -7.550    -7.569    -0.019
+	KSO4-             2.689e-08   2.575e-08    -7.570    -7.589    -0.019
+	NH4SO4-           0.000e+00   0.000e+00   -51.009   -51.028    -0.019
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -3.13   -7.49   -4.36  CaSO4
+	Aragonite        -9.52  -17.85   -8.34  CaCO3
+	Calcite          -9.37  -17.85   -8.48  CaCO3
+	CH4(g)         -133.83 -136.69   -2.86  CH4
+	CO2(g)           -2.19   -3.66   -1.47  CO2
+	Dolomite        -19.35  -36.44  -17.09  CaMg(CO3)2
+	Gypsum           -2.91   -7.49   -4.58  CaSO4:2H2O
+	H2(g)           -39.36  -42.51   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)         -125.81 -126.81   -1.00  H2S
+	Halite           -9.41   -7.83    1.58  NaCl
+	N2(g)            -0.36   -3.62   -3.26  N2
+	NH3(g)          -56.32  -54.55    1.77  NH3
+	O2(g)            -4.41   -7.37   -2.96  O2
+	Sulfur          -92.34  -87.45    4.88  S
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+	TITLE Example 4b.--Factor of 20 more solution
+	MIX
+	        2       20.
+	SAVE solution 3
+	END
+-----
+TITLE
+-----
+
+ Example 4b.--Factor of 20 more solution
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using mix 1.	
+
+Mixture 1.	
+
+	  2.000e+01 Solution 2	Solution after simulation 1.                           
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 2.183e-04   2.184e-04
+	Ca                1.916e-04   1.916e-04
+	Cl                1.331e-04   1.331e-04
+	K                 1.841e-05   1.841e-05
+	Mg                3.536e-05   3.537e-05
+	N                 6.352e-04   6.354e-04
+	Na                1.226e-04   1.227e-04
+	S                 2.706e-04   2.707e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   3.148      Charge balance
+                                       pe  =  16.530      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.528e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =  -7.555e-04
+                       Total CO2 (mol/kg)  =   2.183e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =   5.162e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.31
+                               Iterations  =   0
+                                  Total H  = 1.110505e+02
+                                  Total O  = 5.552687e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	H+                7.406e-04   7.108e-04    -3.130    -3.148    -0.018
+	OH-               1.472e-11   1.408e-11   -10.832   -10.851    -0.019
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+C(-4)            0.000e+00
+	CH4               0.000e+00   0.000e+00  -136.693  -136.693     0.000
+C(4)             2.183e-04
+	CO2               2.182e-04   2.182e-04    -3.661    -3.661     0.000
+	HCO3-             1.425e-07   1.366e-07    -6.846    -6.865    -0.019
+	CaHCO3+           2.834e-10   2.715e-10    -9.548    -9.566    -0.019
+	MgHCO3+           4.780e-11   4.576e-11   -10.321   -10.340    -0.019
+	NaHCO3            9.005e-12   9.008e-12   -11.046   -11.045     0.000
+	CO3-2             1.070e-14   9.010e-15   -13.971   -14.045    -0.074
+	CaCO3             2.358e-15   2.359e-15   -14.627   -14.627     0.000
+	MgCO3             2.461e-16   2.462e-16   -15.609   -15.609     0.000
+	NaCO3-            2.056e-17   1.968e-17   -16.687   -16.706    -0.019
+Ca               1.916e-04
+	Ca+2              1.851e-04   1.559e-04    -3.733    -3.807    -0.075
+	CaSO4             6.474e-06   6.477e-06    -5.189    -5.189     0.000
+	CaHSO4+           2.817e-08   2.697e-08    -7.550    -7.569    -0.019
+	CaHCO3+           2.834e-10   2.715e-10    -9.548    -9.566    -0.019
+	CaOH+             3.801e-14   3.639e-14   -13.420   -13.439    -0.019
+	CaCO3             2.358e-15   2.359e-15   -14.627   -14.627     0.000
+Cl               1.331e-04
+	Cl-               1.331e-04   1.274e-04    -3.876    -3.895    -0.019
+H(0)             0.000e+00
+	H2                0.000e+00   0.000e+00   -42.506   -42.506     0.000
+K                1.841e-05
+	K+                1.838e-05   1.759e-05    -4.736    -4.755    -0.019
+	KSO4-             2.689e-08   2.575e-08    -7.570    -7.589    -0.019
+	KOH               8.579e-17   8.582e-17   -16.067   -16.066     0.000
+Mg               3.536e-05
+	Mg+2              3.396e-05   2.864e-05    -4.469    -4.543    -0.074
+	MgSO4             1.398e-06   1.398e-06    -5.855    -5.854     0.000
+	MgHCO3+           4.780e-11   4.576e-11   -10.321   -10.340    -0.019
+	MgOH+             1.528e-13   1.463e-13   -12.816   -12.835    -0.019
+	MgCO3             2.461e-16   2.462e-16   -15.609   -15.609     0.000
+N(-3)            0.000e+00
+	NH4+              0.000e+00   0.000e+00   -48.438   -48.457    -0.019
+	NH4SO4-           0.000e+00   0.000e+00   -51.009   -51.028    -0.019
+	NH3               0.000e+00   0.000e+00   -54.553   -54.553     0.000
+N(0)             4.751e-04
+	N2                2.375e-04   2.376e-04    -3.624    -3.624     0.000
+N(3)             2.623e-15
+	NO2-              2.623e-15   2.510e-15   -14.581   -14.600    -0.019
+N(5)             1.601e-04
+	NO3-              1.601e-04   1.532e-04    -3.796    -3.815    -0.019
+Na               1.226e-04
+	Na+               1.225e-04   1.173e-04    -3.912    -3.931    -0.019
+	NaSO4-            1.279e-07   1.224e-07    -6.893    -6.912    -0.019
+	NaHCO3            9.005e-12   9.008e-12   -11.046   -11.045     0.000
+	NaOH              1.090e-15   1.090e-15   -14.963   -14.962     0.000
+	NaCO3-            2.056e-17   1.968e-17   -16.687   -16.706    -0.019
+O(0)             8.553e-08
+	O2                4.277e-08   4.278e-08    -7.369    -7.369     0.000
+S(-2)            0.000e+00
+	H2S               0.000e+00   0.000e+00  -126.809  -126.809     0.000
+	HS-               0.000e+00   0.000e+00  -130.583  -130.602    -0.019
+	S-2               0.000e+00   0.000e+00  -140.297  -140.372    -0.075
+S(6)             2.706e-04
+	SO4-2             2.475e-04   2.083e-04    -3.606    -3.681    -0.075
+	HSO4-             1.503e-05   1.439e-05    -4.823    -4.842    -0.019
+	CaSO4             6.474e-06   6.477e-06    -5.189    -5.189     0.000
+	MgSO4             1.398e-06   1.398e-06    -5.855    -5.854     0.000
+	NaSO4-            1.279e-07   1.224e-07    -6.893    -6.912    -0.019
+	CaHSO4+           2.817e-08   2.697e-08    -7.550    -7.569    -0.019
+	KSO4-             2.689e-08   2.575e-08    -7.570    -7.589    -0.019
+	NH4SO4-           0.000e+00   0.000e+00   -51.009   -51.028    -0.019
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -3.13   -7.49   -4.36  CaSO4
+	Aragonite        -9.52  -17.85   -8.34  CaCO3
+	Calcite          -9.37  -17.85   -8.48  CaCO3
+	CH4(g)         -133.83 -136.69   -2.86  CH4
+	CO2(g)           -2.19   -3.66   -1.47  CO2
+	Dolomite        -19.35  -36.44  -17.09  CaMg(CO3)2
+	Gypsum           -2.91   -7.49   -4.58  CaSO4:2H2O
+	H2(g)           -39.36  -42.51   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)         -125.81 -126.81   -1.00  H2S
+	Halite           -9.41   -7.83    1.58  NaCl
+	N2(g)            -0.36   -3.62   -3.26  N2
+	NH3(g)          -56.32  -54.55    1.77  NH3
+	O2(g)            -4.41   -7.37   -2.96  O2
+	Sulfur          -92.34  -87.45    4.88  S
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 3.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex5.out

@@ -0,0 +1,942 @@
+   Input file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../examples/ex5
+  Output file: ex5.out
+Database file: /z/parkplace/home/dlpark/../../home/dlpark/programs/phreeqc/src/../src/Sun/../../database/phreeqc.dat
+
+------------------
+Reading data base.
+------------------
+
+	SOLUTION_MASTER_SPECIES
+	SOLUTION_SPECIES
+	PHASES
+	EXCHANGE_MASTER_SPECIES
+	EXCHANGE_SPECIES
+	SURFACE_MASTER_SPECIES
+	SURFACE_SPECIES
+	RATES
+	END
+------------------------------------
+Reading input data for simulation 1.
+------------------------------------
+
+	TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
+	SOLUTION 1  PURE WATER
+	        pH      7.0
+	        temp    25.0
+	EQUILIBRIUM_PHASES 1
+	        Pyrite          0.0
+	        Goethite        0.0
+	        Calcite         0.0
+	        CO2(g)         -3.5
+	        Gypsum          0.0     0.0
+	REACTION 1
+	        O2      1.0
+	        NaCl    0.5
+	        0.0     0.001   0.005   0.01    0.05
+	SELECTED_OUTPUT
+	        file   ex5.sel
+	        totals  Cl
+	        si     Gypsum
+	        equilibrium_phases  pyrite goethite calcite CO2(g) gypsum
+	END
+-----
+TITLE
+-----
+
+ Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
+
+-------------------------------------------
+Beginning of initial solution calculations.
+-------------------------------------------
+
+Initial solution 1.	PURE WATER
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	Pure water     
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.000    
+                                       pe  =   4.000    
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.001e-07
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   1.082e-10
+                    Total carbon (mol/kg)  =   0.000e+00
+                       Total CO2 (mol/kg)  =   0.000e+00
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
+                               Iterations  =   0
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550622e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.002e-07   1.001e-07    -6.999    -6.999    -0.000
+	H+                1.001e-07   1.000e-07    -7.000    -7.000    -0.000
+	H2O               5.551e+01   1.000e+00     1.744     0.000     0.000
+H(0)             1.416e-25
+	H2                7.079e-26   7.079e-26   -25.150   -25.150     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -42.080   -42.080     0.000
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	H2(g)           -22.00  -25.15   -3.15  H2
+	H2O(g)           -1.51    0.00    1.51  H2O
+	O2(g)           -39.12  -42.08   -2.96  O2
+
+-----------------------------------------
+Beginning of batch-reaction calculations.
+-----------------------------------------
+
+Reaction step 1.
+
+Using solution 1.	PURE WATER
+Using pure phase assemblage 1.	
+Using reaction 1.	
+
+Reaction 1.	Irreversible reaction defined in simulation 1.
+
+	  0.000e+00 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	O2                   1.00
+	NaCl                 0.50
+
+	                 Relative
+	Element             moles
+	Cl                   0.50
+	Na                   0.50
+	O                    2.00
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  1.000e+01 -4.934e-04
+	CO2(g)           -3.50  -21.65  -18.15  1.000e+01  1.000e+01 -4.870e-04
+	Goethite          0.00   12.02   12.02  1.000e+01  1.000e+01  1.105e-08
+	Gypsum           -6.13  -10.71   -4.58  0.000e+00             0.000e+00
+	Pyrite            0.00  -85.78  -85.78  1.000e+01  1.000e+01 -3.154e-08
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 9.804e-04   9.804e-04
+	Ca                4.934e-04   4.934e-04
+	Fe                2.049e-08   2.049e-08
+	S                 6.308e-08   6.308e-08
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   8.279      Charge balance
+                                       pe  =  -4.943      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.463e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   9.867e-04
+                       Total CO2 (mol/kg)  =   9.803e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  14
+                                  Total H  = 1.110124e+02
+                                  Total O  = 5.550867e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.987e-06   1.903e-06    -5.702    -5.720    -0.019
+	H+                5.476e-09   5.260e-09    -8.262    -8.279    -0.018
+	H2O               5.551e+01   1.000e+00     1.744    -0.000     0.000
+C(-4)            5.403e-08
+	CH4               5.403e-08   5.405e-08    -7.267    -7.267     0.000
+C(4)             9.803e-04
+	HCO3-             9.494e-04   9.104e-04    -3.023    -3.041    -0.018
+	CO2               1.076e-05   1.077e-05    -4.968    -4.968     0.000
+	CO3-2             9.603e-06   8.117e-06    -5.018    -5.091    -0.073
+	CaCO3             5.563e-06   5.565e-06    -5.255    -5.255     0.000
+	CaHCO3+           4.943e-06   4.740e-06    -5.306    -5.324    -0.018
+	FeCO3             2.600e-09   2.601e-09    -8.585    -8.585     0.000
+	FeHCO3+           1.269e-09   1.216e-09    -8.896    -8.915    -0.019
+Ca               4.934e-04
+	Ca+2              4.829e-04   4.081e-04    -3.316    -3.389    -0.073
+	CaCO3             5.563e-06   5.565e-06    -5.255    -5.255     0.000
+	CaHCO3+           4.943e-06   4.740e-06    -5.306    -5.324    -0.018
+	CaOH+             1.344e-08   1.288e-08    -7.872    -7.890    -0.019
+	CaSO4             3.896e-09   3.897e-09    -8.409    -8.409     0.000
+	CaHSO4+           1.253e-16   1.201e-16   -15.902   -15.920    -0.019
+Fe(2)            2.049e-08
+	Fe+2              1.578e-08   1.336e-08    -7.802    -7.874    -0.072
+	FeCO3             2.600e-09   2.601e-09    -8.585    -8.585     0.000
+	FeHCO3+           1.269e-09   1.216e-09    -8.896    -8.915    -0.019
+	FeOH+             8.381e-10   8.031e-10    -9.077    -9.095    -0.019
+	FeSO4             1.137e-13   1.137e-13   -12.944   -12.944     0.000
+	Fe(HS)2           6.287e-17   6.289e-17   -16.202   -16.201     0.000
+	FeHSO4+           4.102e-21   3.931e-21   -20.387   -20.406    -0.019
+	Fe(HS)3-          1.643e-23   1.574e-23   -22.784   -22.803    -0.019
+Fe(3)            3.369e-14
+	Fe(OH)3           2.753e-14   2.754e-14   -13.560   -13.560     0.000
+	Fe(OH)4-          4.984e-15   4.776e-15   -14.302   -14.321    -0.019
+	Fe(OH)2+          1.174e-15   1.124e-15   -14.931   -14.949    -0.019
+	FeOH+2            2.119e-20   1.786e-20   -19.674   -19.748    -0.074
+	Fe+3              2.091e-26   1.455e-26   -25.680   -25.837    -0.158
+	FeSO4+            7.970e-30   7.637e-30   -29.099   -29.117    -0.019
+	Fe(SO4)2-         8.346e-36   7.997e-36   -35.079   -35.097    -0.019
+	FeHSO4+2          1.276e-37   1.076e-37   -36.894   -36.968    -0.074
+	Fe2(OH)2+4        1.700e-38   8.587e-39   -37.769   -38.066    -0.297
+	Fe3(OH)4+5        0.000e+00   0.000e+00   -50.232   -50.695    -0.464
+H(0)             3.009e-10
+	H2                1.505e-10   1.505e-10    -9.823    -9.822     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -72.735   -72.735     0.000
+S(-2)            2.505e-09
+	HS-               2.399e-09   2.298e-09    -8.620    -8.639    -0.019
+	H2S               1.057e-10   1.057e-10    -9.976    -9.976     0.000
+	S-2               6.249e-14   5.278e-14   -13.204   -13.278    -0.073
+	Fe(HS)2           6.287e-17   6.289e-17   -16.202   -16.201     0.000
+	Fe(HS)3-          1.643e-23   1.574e-23   -22.784   -22.803    -0.019
+S(6)             6.057e-08
+	SO4-2             5.668e-08   4.786e-08    -7.247    -7.320    -0.073
+	CaSO4             3.896e-09   3.897e-09    -8.409    -8.409     0.000
+	FeSO4             1.137e-13   1.137e-13   -12.944   -12.944     0.000
+	HSO4-             2.554e-14   2.448e-14   -13.593   -13.611    -0.019
+	CaHSO4+           1.253e-16   1.201e-16   -15.902   -15.920    -0.019
+	FeHSO4+           4.102e-21   3.931e-21   -20.387   -20.406    -0.019
+	FeSO4+            7.970e-30   7.637e-30   -29.099   -29.117    -0.019
+	Fe(SO4)2-         8.346e-36   7.997e-36   -35.079   -35.097    -0.019
+	FeHSO4+2          1.276e-37   1.076e-37   -36.894   -36.968    -0.074
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -6.35  -10.71   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)           -4.41   -7.27   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Fe(OH)3(a)       -5.89   -1.00    4.89  Fe(OH)3
+	FeS(ppt)         -4.32   -8.23   -3.92  FeS
+	Goethite          0.00   -1.00   -1.00  FeOOH
+	Gypsum           -6.13  -10.71   -4.58  CaSO4:2H2O
+	H2(g)            -6.67   -9.82   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)           -8.98   -9.98   -1.00  H2S
+	Hematite          2.01   -2.00   -4.01  Fe2O3
+	Mackinawite      -3.59   -8.23   -4.65  FeS
+	Melanterite     -12.99  -15.19   -2.21  FeSO4:7H2O
+	O2(g)           -69.78  -72.74   -2.96  O2
+	Pyrite            0.00  -18.48  -18.48  FeS2
+	Siderite         -2.07  -12.96  -10.89  FeCO3
+	Sulfur           -8.19   -3.30    4.88  S
+
+Reaction step 2.
+
+Using solution 1.	PURE WATER
+Using pure phase assemblage 1.	
+Using reaction 1.	
+
+Reaction 1.	Irreversible reaction defined in simulation 1.
+
+	  1.000e-03 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	O2                   1.00
+	NaCl                 0.50
+
+	                 Relative
+	Element             moles
+	Cl                   0.50
+	Na                   0.50
+	O                    2.00
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  9.999e+00 -9.277e-04
+	CO2(g)           -3.50  -21.65  -18.15  1.000e+01  1.000e+01  1.418e-04
+	Goethite          0.00   12.02   12.02  1.000e+01  1.000e+01  2.667e-04
+	Gypsum           -2.02   -6.60   -4.58  0.000e+00             0.000e+00
+	Pyrite            0.00  -85.78  -85.78  1.000e+01  1.000e+01 -2.667e-04
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 7.859e-04   7.859e-04
+	Ca                9.277e-04   9.277e-04
+	Cl                5.000e-04   5.000e-04
+	Fe                9.939e-09   9.939e-09
+	Na                5.000e-04   5.000e-04
+	S                 5.333e-04   5.333e-04
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   8.171      Charge balance
+                                       pe  =  -4.287      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   3.591e-03
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   7.887e-04
+                       Total CO2 (mol/kg)  =   7.859e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  24
+                                  Total H  = 1.110122e+02
+                                  Total O  = 5.551018e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.585e-06   1.484e-06    -5.800    -5.829    -0.029
+	H+                7.160e-09   6.745e-09    -8.145    -8.171    -0.026
+	H2O               5.551e+01   9.999e-01     1.744    -0.000     0.000
+C(-4)            2.240e-12
+	CH4               2.240e-12   2.242e-12   -11.650   -11.649     0.000
+C(4)             7.859e-04
+	HCO3-             7.565e-04   7.099e-04    -3.121    -3.149    -0.028
+	CO2               1.076e-05   1.077e-05    -4.968    -4.968     0.000
+	CaHCO3+           6.477e-06   6.078e-06    -5.189    -5.216    -0.028
+	CO3-2             6.364e-06   4.936e-06    -5.196    -5.307    -0.110
+	CaCO3             5.560e-06   5.565e-06    -5.255    -5.255     0.000
+	NaHCO3            1.865e-07   1.867e-07    -6.729    -6.729     0.000
+	NaCO3-            4.587e-08   4.298e-08    -7.338    -7.367    -0.028
+	FeCO3             7.363e-10   7.369e-10    -9.133    -9.133     0.000
+	FeHCO3+           4.715e-10   4.418e-10    -9.327    -9.355    -0.028
+Ca               9.277e-04
+	Ca+2              8.657e-04   6.711e-04    -3.063    -3.173    -0.111
+	CaSO4             4.996e-05   5.000e-05    -4.301    -4.301     0.000
+	CaHCO3+           6.477e-06   6.078e-06    -5.189    -5.216    -0.028
+	CaCO3             5.560e-06   5.565e-06    -5.255    -5.255     0.000
+	CaOH+             1.762e-08   1.651e-08    -7.754    -7.782    -0.028
+	CaHSO4+           2.108e-12   1.976e-12   -11.676   -11.704    -0.028
+Cl               5.000e-04
+	Cl-               5.000e-04   4.682e-04    -3.301    -3.330    -0.029
+	FeCl+             4.293e-12   4.023e-12   -11.367   -11.396    -0.028
+	FeCl+2            5.629e-28   4.339e-28   -27.250   -27.363    -0.113
+	FeCl2+            9.686e-31   9.076e-31   -30.014   -30.042    -0.028
+	FeCl3             4.246e-35   4.250e-35   -34.372   -34.372     0.000
+Fe(2)            9.939e-09
+	Fe+2              8.002e-09   6.223e-09    -8.097    -8.206    -0.109
+	FeCO3             7.363e-10   7.369e-10    -9.133    -9.133     0.000
+	FeHCO3+           4.715e-10   4.418e-10    -9.327    -9.355    -0.028
+	FeSO4             4.129e-10   4.132e-10    -9.384    -9.384     0.000
+	FeOH+             3.114e-10   2.918e-10    -9.507    -9.535    -0.028
+	FeCl+             4.293e-12   4.023e-12   -11.367   -11.396    -0.028
+	FeHSO4+           1.955e-17   1.832e-17   -16.709   -16.737    -0.028
+	Fe(HS)2           5.043e-18   5.047e-18   -17.297   -17.297     0.000
+	Fe(HS)3-          5.596e-25   5.243e-25   -24.252   -24.280    -0.028
+Fe(3)            3.303e-14
+	Fe(OH)3           2.752e-14   2.754e-14   -13.560   -13.560     0.000
+	Fe(OH)4-          3.974e-15   3.724e-15   -14.401   -14.429    -0.028
+	Fe(OH)2+          1.539e-15   1.442e-15   -14.813   -14.841    -0.028
+	FeOH+2            3.810e-20   2.937e-20   -19.419   -19.532    -0.113
+	FeSO4+            1.341e-25   1.256e-25   -24.873   -24.901    -0.028
+	Fe+3              5.252e-26   3.069e-26   -25.280   -25.513    -0.233
+	Fe(SO4)2-         1.095e-27   1.026e-27   -26.960   -26.989    -0.028
+	FeCl+2            5.629e-28   4.339e-28   -27.250   -27.363    -0.113
+	FeCl2+            9.686e-31   9.076e-31   -30.014   -30.042    -0.028
+	FeHSO4+2          2.943e-33   2.269e-33   -32.531   -32.644    -0.113
+	FeCl3             4.246e-35   4.250e-35   -34.372   -34.372     0.000
+	Fe2(OH)2+4        6.575e-38   2.322e-38   -37.182   -37.634    -0.452
+	Fe3(OH)4+5        0.000e+00   0.000e+00   -49.449   -50.155    -0.706
+H(0)             2.414e-11
+	H2                1.207e-11   1.208e-11   -10.918   -10.918     0.000
+Na               5.000e-04
+	Na+               4.988e-04   4.677e-04    -3.302    -3.330    -0.028
+	NaSO4-            9.340e-07   8.752e-07    -6.030    -6.058    -0.028
+	NaHCO3            1.865e-07   1.867e-07    -6.729    -6.729     0.000
+	NaCO3-            4.587e-08   4.298e-08    -7.338    -7.367    -0.028
+	NaOH              4.577e-10   4.581e-10    -9.339    -9.339     0.000
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -70.545   -70.544     0.000
+S(-2)            1.075e-09
+	HS-               1.019e-09   9.540e-10    -8.992    -9.020    -0.029
+	H2S               5.621e-11   5.626e-11   -10.250   -10.250     0.000
+	S-2               2.207e-14   1.708e-14   -13.656   -13.767    -0.111
+	Fe(HS)2           5.043e-18   5.047e-18   -17.297   -17.297     0.000
+	Fe(HS)3-          5.596e-25   5.243e-25   -24.252   -24.280    -0.028
+S(6)             5.333e-04
+	SO4-2             4.824e-04   3.734e-04    -3.317    -3.428    -0.111
+	CaSO4             4.996e-05   5.000e-05    -4.301    -4.301     0.000
+	NaSO4-            9.340e-07   8.752e-07    -6.030    -6.058    -0.028
+	FeSO4             4.129e-10   4.132e-10    -9.384    -9.384     0.000
+	HSO4-             2.613e-10   2.449e-10    -9.583    -9.611    -0.028
+	CaHSO4+           2.108e-12   1.976e-12   -11.676   -11.704    -0.028
+	FeHSO4+           1.955e-17   1.832e-17   -16.709   -16.737    -0.028
+	FeSO4+            1.341e-25   1.256e-25   -24.873   -24.901    -0.028
+	Fe(SO4)2-         1.095e-27   1.026e-27   -26.960   -26.989    -0.028
+	FeHSO4+2          2.943e-33   2.269e-33   -32.531   -32.644    -0.113
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -2.24   -6.60   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)           -8.79  -11.65   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Fe(OH)3(a)       -5.89   -1.00    4.89  Fe(OH)3
+	FeS(ppt)         -5.14   -9.06   -3.92  FeS
+	Goethite         -0.00   -1.00   -1.00  FeOOH
+	Gypsum           -2.02   -6.60   -4.58  CaSO4:2H2O
+	H2(g)            -7.77  -10.92   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)           -9.25  -10.25   -1.00  H2S
+	Halite           -8.24   -6.66    1.58  NaCl
+	Hematite          2.01   -2.00   -4.01  Fe2O3
+	Mackinawite      -4.41   -9.06   -4.65  FeS
+	Melanterite      -9.42  -11.63   -2.21  FeSO4:7H2O
+	O2(g)           -67.58  -70.54   -2.96  O2
+	Pyrite           -0.00  -18.48  -18.48  FeS2
+	Siderite         -2.62  -13.51  -10.89  FeCO3
+	Sulfur           -7.36   -2.48    4.88  S
+
+Reaction step 3.
+
+Using solution 1.	PURE WATER
+Using pure phase assemblage 1.	
+Using reaction 1.	
+
+Reaction 1.	Irreversible reaction defined in simulation 1.
+
+	  5.000e-03 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	O2                   1.00
+	NaCl                 0.50
+
+	                 Relative
+	Element             moles
+	Cl                   0.50
+	Na                   0.50
+	O                    2.00
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  9.997e+00 -2.937e-03
+	CO2(g)           -3.50  -21.65  -18.15  1.000e+01  1.000e+01  2.395e-03
+	Goethite          0.00   12.02   12.02  1.000e+01  1.000e+01  1.333e-03
+	Gypsum           -1.06   -5.64   -4.58  0.000e+00             0.000e+00
+	Pyrite            0.00  -85.78  -85.78  1.000e+01  9.999e+00 -1.333e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 5.424e-04   5.424e-04
+	Ca                2.937e-03   2.937e-03
+	Cl                2.500e-03   2.500e-03
+	Fe                2.124e-08   2.124e-08
+	Na                2.500e-03   2.500e-03
+	S                 2.667e-03   2.667e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.982      Charge balance
+                                       pe  =  -3.970      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   1.210e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   5.415e-04
+                       Total CO2 (mol/kg)  =   5.424e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  25
+                                  Total H  = 1.110111e+02
+                                  Total O  = 5.551757e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               1.077e-06   9.604e-07    -5.968    -6.018    -0.050
+	H+                1.149e-08   1.042e-08    -7.940    -7.982    -0.042
+	H2O               5.551e+01   9.998e-01     1.744    -0.000     0.000
+C(-4)            2.129e-13
+	CH4               2.129e-13   2.135e-13   -12.672   -12.671     0.001
+C(4)             5.424e-04
+	HCO3-             5.118e-04   4.594e-04    -3.291    -3.338    -0.047
+	CO2               1.074e-05   1.077e-05    -4.969    -4.968     0.001
+	CaHCO3+           1.046e-05   9.392e-06    -4.980    -5.027    -0.047
+	CaCO3             5.549e-06   5.565e-06    -5.256    -5.255     0.001
+	CO3-2             3.184e-06   2.067e-06    -5.497    -5.685    -0.188
+	NaHCO3            5.724e-07   5.740e-07    -6.242    -6.241     0.001
+	NaCO3-            9.566e-08   8.553e-08    -7.019    -7.068    -0.049
+	FeHCO3+           5.691e-10   5.088e-10    -9.245    -9.293    -0.049
+	FeCO3             5.477e-10   5.493e-10    -9.261    -9.260     0.001
+Ca               2.937e-03
+	Ca+2              2.469e-03   1.602e-03    -2.607    -2.795    -0.188
+	CaSO4             4.520e-04   4.532e-04    -3.345    -3.344     0.001
+	CaHCO3+           1.046e-05   9.392e-06    -4.980    -5.027    -0.047
+	CaCO3             5.549e-06   5.565e-06    -5.256    -5.255     0.001
+	CaOH+             2.854e-08   2.551e-08    -7.545    -7.593    -0.049
+	CaHSO4+           3.095e-11   2.767e-11   -10.509   -10.558    -0.049
+Cl               2.500e-03
+	Cl-               2.500e-03   2.230e-03    -2.602    -2.652    -0.050
+	FeCl+             3.814e-11   3.410e-11   -10.419   -10.467    -0.049
+	FeCl+2            1.194e-26   7.627e-27   -25.923   -26.118    -0.194
+	FeCl2+            8.499e-29   7.599e-29   -28.071   -28.119    -0.049
+	FeCl3             1.690e-32   1.695e-32   -31.772   -31.771     0.001
+Fe(2)            2.124e-08
+	Fe+2              1.693e-08   1.108e-08    -7.771    -7.956    -0.184
+	FeSO4             2.784e-09   2.792e-09    -8.555    -8.554     0.001
+	FeHCO3+           5.691e-10   5.088e-10    -9.245    -9.293    -0.049
+	FeCO3             5.477e-10   5.493e-10    -9.261    -9.260     0.001
+	FeOH+             3.758e-10   3.360e-10    -9.425    -9.474    -0.049
+	FeCl+             3.814e-11   3.410e-11   -10.419   -10.467    -0.049
+	FeHSO4+           2.139e-16   1.913e-16   -15.670   -15.718    -0.049
+	Fe(HS)2           2.796e-18   2.804e-18   -17.553   -17.552     0.001
+	Fe(HS)3-          1.820e-25   1.627e-25   -24.740   -24.789    -0.049
+Fe(3)            3.265e-14
+	Fe(OH)3           2.746e-14   2.754e-14   -13.561   -13.560     0.001
+	Fe(OH)4-          2.695e-15   2.409e-15   -14.569   -14.618    -0.049
+	Fe(OH)2+          2.492e-15   2.228e-15   -14.603   -14.652    -0.049
+	FeOH+2            1.098e-19   7.014e-20   -18.960   -19.154    -0.194
+	FeSO4+            1.968e-24   1.760e-24   -23.706   -23.755    -0.049
+	Fe+3              2.720e-25   1.132e-25   -24.566   -24.946    -0.381
+	Fe(SO4)2-         6.105e-26   5.458e-26   -25.214   -25.263    -0.049
+	FeCl+2            1.194e-26   7.627e-27   -25.923   -26.118    -0.194
+	FeCl2+            8.499e-29   7.599e-29   -28.071   -28.119    -0.049
+	FeHSO4+2          7.686e-32   4.911e-32   -31.114   -31.309    -0.194
+	FeCl3             1.690e-32   1.695e-32   -31.772   -31.771     0.001
+	Fe2(OH)2+4        7.941e-37   1.324e-37   -36.100   -36.878    -0.778
+	Fe3(OH)4+5        0.000e+00   0.000e+00   -47.995   -49.210    -1.216
+H(0)             1.338e-11
+	H2                6.691e-12   6.710e-12   -11.174   -11.173     0.001
+Na               2.500e-03
+	Na+               2.482e-03   2.222e-03    -2.605    -2.653    -0.048
+	NaSO4-            1.766e-05   1.579e-05    -4.753    -4.802    -0.049
+	NaHCO3            5.724e-07   5.740e-07    -6.242    -6.241     0.001
+	NaCO3-            9.566e-08   8.553e-08    -7.019    -7.068    -0.049
+	NaOH              1.404e-09   1.408e-09    -8.853    -8.851     0.001
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -70.035   -70.034     0.001
+S(-2)            6.460e-10
+	HS-               5.976e-10   5.329e-10    -9.224    -9.273    -0.050
+	H2S               4.843e-11   4.856e-11   -10.315   -10.314     0.001
+	S-2               9.562e-15   6.176e-15   -14.019   -14.209    -0.190
+	Fe(HS)2           2.796e-18   2.804e-18   -17.553   -17.552     0.001
+	Fe(HS)3-          1.820e-25   1.627e-25   -24.740   -24.789    -0.049
+S(6)             2.667e-03
+	SO4-2             2.197e-03   1.418e-03    -2.658    -2.848    -0.190
+	CaSO4             4.520e-04   4.532e-04    -3.345    -3.344     0.001
+	NaSO4-            1.766e-05   1.579e-05    -4.753    -4.802    -0.049
+	FeSO4             2.784e-09   2.792e-09    -8.555    -8.554     0.001
+	HSO4-             1.606e-09   1.436e-09    -8.794    -8.843    -0.049
+	CaHSO4+           3.095e-11   2.767e-11   -10.509   -10.558    -0.049
+	FeHSO4+           2.139e-16   1.913e-16   -15.670   -15.718    -0.049
+	FeSO4+            1.968e-24   1.760e-24   -23.706   -23.755    -0.049
+	Fe(SO4)2-         6.105e-26   5.458e-26   -25.214   -25.263    -0.049
+	FeHSO4+2          7.686e-32   4.911e-32   -31.114   -31.309    -0.194
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -1.28   -5.64   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)           -9.81  -12.67   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Fe(OH)3(a)       -5.89   -1.00    4.89  Fe(OH)3
+	FeS(ppt)         -5.33   -9.25   -3.92  FeS
+	Goethite         -0.00   -1.00   -1.00  FeOOH
+	Gypsum           -1.06   -5.64   -4.58  CaSO4:2H2O
+	H2(g)            -8.02  -11.17   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)           -9.32  -10.31   -1.00  H2S
+	Halite           -6.89   -5.30    1.58  NaCl
+	Hematite          2.01   -2.00   -4.01  Fe2O3
+	Mackinawite      -4.60   -9.25   -4.65  FeS
+	Melanterite      -8.60  -10.80   -2.21  FeSO4:7H2O
+	O2(g)           -67.07  -70.03   -2.96  O2
+	Pyrite           -0.00  -18.48  -18.48  FeS2
+	Siderite         -2.75  -13.64  -10.89  FeCO3
+	Sulfur           -7.17   -2.29    4.88  S
+
+Reaction step 4.
+
+Using solution 1.	PURE WATER
+Using pure phase assemblage 1.	
+Using reaction 1.	
+
+Reaction 1.	Irreversible reaction defined in simulation 1.
+
+	  1.000e-02 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	O2                   1.00
+	NaCl                 0.50
+
+	                 Relative
+	Element             moles
+	Cl                   0.50
+	Na                   0.50
+	O                    2.00
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  9.994e+00 -5.559e-03
+	CO2(g)           -3.50  -21.65  -18.15  1.000e+01  1.001e+01  5.105e-03
+	Goethite          0.00   12.02   12.02  1.000e+01  1.000e+01  2.667e-03
+	Gypsum           -0.65   -5.23   -4.58  0.000e+00             0.000e+00
+	Pyrite           -0.00  -85.78  -85.78  1.000e+01  9.997e+00 -2.667e-03
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 4.540e-04   4.540e-04
+	Ca                5.560e-03   5.559e-03
+	Cl                5.000e-03   5.000e-03
+	Fe                3.429e-08   3.429e-08
+	Na                5.000e-03   5.000e-03
+	S                 5.333e-03   5.333e-03
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.884      Charge balance
+                                       pe  =  -3.817      Adjusted to redox equilibrium
+                        Activity of water  =   1.000
+                           Ionic strength  =   2.218e-02
+                       Mass of water (kg)  =   1.000e+00
+                 Total alkalinity (eq/kg)  =   4.522e-04
+                       Total CO2 (mol/kg)  =   4.540e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -1.082e-10
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  25
+                                  Total H  = 1.110098e+02
+                                  Total O  = 5.552735e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               8.898e-07   7.665e-07    -6.051    -6.115    -0.065
+	H+                1.474e-08   1.306e-08    -7.832    -7.884    -0.053
+	H2O               5.551e+01   9.997e-01     1.744    -0.000     0.000
+C(-4)            7.696e-14
+	CH4               7.696e-14   7.735e-14   -13.114   -13.112     0.002
+C(4)             4.540e-04
+	HCO3-             4.210e-04   3.666e-04    -3.376    -3.436    -0.060
+	CaHCO3+           1.351e-05   1.177e-05    -4.869    -4.929    -0.060
+	CO2               1.071e-05   1.077e-05    -4.970    -4.968     0.002
+	CaCO3             5.536e-06   5.565e-06    -5.257    -5.255     0.002
+	CO3-2             2.289e-06   1.317e-06    -5.640    -5.880    -0.240
+	NaHCO3            8.791e-07   8.836e-07    -6.056    -6.054     0.002
+	NaCO3-            1.214e-07   1.051e-07    -6.916    -6.978    -0.063
+	FeHCO3+           6.487e-10   5.616e-10    -9.188    -9.251    -0.063
+	FeCO3             4.814e-10   4.839e-10    -9.317    -9.315     0.002
+Ca               5.560e-03
+	Ca+2              4.373e-03   2.515e-03    -2.359    -2.599    -0.240
+	CaSO4             1.168e-03   1.174e-03    -2.933    -2.930     0.002
+	CaHCO3+           1.351e-05   1.177e-05    -4.869    -4.929    -0.060
+	CaCO3             5.536e-06   5.565e-06    -5.257    -5.255     0.002
+	CaOH+             3.692e-08   3.196e-08    -7.433    -7.495    -0.063
+	CaHSO4+           1.037e-10   8.977e-11    -9.984   -10.047    -0.063
+Cl               5.000e-03
+	Cl-               5.000e-03   4.311e-03    -2.301    -2.365    -0.064
+	FeCl+             1.053e-10   9.114e-11    -9.978   -10.040    -0.063
+	FeCl+2            5.162e-26   2.899e-26   -25.287   -25.538    -0.251
+	FeCl2+            6.449e-28   5.583e-28   -27.191   -27.253    -0.063
+	FeCl3             2.394e-31   2.406e-31   -30.621   -30.619     0.002
+Fe(2)            3.429e-08
+	Fe+2              2.629e-08   1.532e-08    -7.580    -7.815    -0.235
+	FeSO4             6.337e-09   6.369e-09    -8.198    -8.196     0.002
+	FeHCO3+           6.487e-10   5.616e-10    -9.188    -9.251    -0.063
+	FeCO3             4.814e-10   4.839e-10    -9.317    -9.315     0.002
+	FeOH+             4.284e-10   3.708e-10    -9.368    -9.431    -0.063
+	FeCl+             1.053e-10   9.114e-11    -9.978   -10.040    -0.063
+	FeHSO4+           6.314e-16   5.466e-16   -15.200   -15.262    -0.063
+	Fe(HS)2           2.164e-18   2.175e-18   -17.665   -17.663     0.002
+	Fe(HS)3-          1.092e-25   9.454e-26   -24.962   -25.024    -0.063
+Fe(3)            3.284e-14
+	Fe(OH)3           2.739e-14   2.753e-14   -13.562   -13.560     0.002
+	Fe(OH)2+          3.224e-15   2.791e-15   -14.492   -14.554    -0.063
+	Fe(OH)4-          2.221e-15   1.923e-15   -14.653   -14.716    -0.063
+	FeOH+2            1.960e-19   1.101e-19   -18.708   -18.958    -0.251
+	FeSO4+            6.596e-24   5.710e-24   -23.181   -23.243    -0.063
+	Fe+3              6.635e-25   2.227e-25   -24.178   -24.652    -0.474
+	Fe(SO4)2-         3.374e-25   2.921e-25   -24.472   -24.534    -0.063
+	FeCl+2            5.162e-26   2.899e-26   -25.287   -25.538    -0.251
+	FeCl2+            6.449e-28   5.583e-28   -27.191   -27.253    -0.063
+	FeHSO4+2          3.555e-31   1.996e-31   -30.449   -30.700    -0.251
+	FeCl3             2.394e-31   2.406e-31   -30.621   -30.619     0.002
+	Fe2(OH)2+4        3.279e-36   3.263e-37   -35.484   -36.486    -1.002
+	Fe3(OH)4+5        0.000e+00   0.000e+00   -47.155   -48.721    -1.566
+H(0)             1.036e-11
+	H2                5.179e-12   5.205e-12   -11.286   -11.284     0.002
+Na               5.000e-03
+	Na+               4.941e-03   4.286e-03    -2.306    -2.368    -0.062
+	NaSO4-            5.802e-05   5.023e-05    -4.236    -4.299    -0.063
+	NaHCO3            8.791e-07   8.836e-07    -6.056    -6.054     0.002
+	NaCO3-            1.214e-07   1.051e-07    -6.916    -6.978    -0.063
+	NaOH              2.157e-09   2.168e-09    -8.666    -8.664     0.002
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -69.815   -69.813     0.002
+S(-2)            5.087e-10
+	HS-               4.634e-10   3.992e-10    -9.334    -9.399    -0.065
+	H2S               4.533e-11   4.557e-11   -10.344   -10.341     0.002
+	S-2               6.474e-15   3.693e-15   -14.189   -14.433    -0.244
+	Fe(HS)2           2.164e-18   2.175e-18   -17.665   -17.663     0.002
+	Fe(HS)3-          1.092e-25   9.454e-26   -24.962   -25.024    -0.063
+S(6)             5.333e-03
+	SO4-2             4.108e-03   2.338e-03    -2.386    -2.631    -0.245
+	CaSO4             1.168e-03   1.174e-03    -2.933    -2.930     0.002
+	NaSO4-            5.802e-05   5.023e-05    -4.236    -4.299    -0.063
+	FeSO4             6.337e-09   6.369e-09    -8.198    -8.196     0.002
+	HSO4-             3.429e-09   2.968e-09    -8.465    -8.527    -0.063
+	CaHSO4+           1.037e-10   8.977e-11    -9.984   -10.047    -0.063
+	FeHSO4+           6.314e-16   5.466e-16   -15.200   -15.262    -0.063
+	FeSO4+            6.596e-24   5.710e-24   -23.181   -23.243    -0.063
+	Fe(SO4)2-         3.374e-25   2.921e-25   -24.472   -24.534    -0.063
+	FeHSO4+2          3.555e-31   1.996e-31   -30.449   -30.700    -0.251
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -0.87   -5.23   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)          -10.25  -13.11   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Fe(OH)3(a)       -5.89   -1.00    4.89  Fe(OH)3
+	FeS(ppt)         -5.41   -9.33   -3.92  FeS
+	Goethite         -0.00   -1.00   -1.00  FeOOH
+	Gypsum           -0.65   -5.23   -4.58  CaSO4:2H2O
+	H2(g)            -8.13  -11.28   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)           -9.34  -10.34   -1.00  H2S
+	Halite           -6.32   -4.73    1.58  NaCl
+	Hematite          2.01   -2.00   -4.01  Fe2O3
+	Mackinawite      -4.68   -9.33   -4.65  FeS
+	Melanterite      -8.24  -10.45   -2.21  FeSO4:7H2O
+	O2(g)           -66.85  -69.81   -2.96  O2
+	Pyrite           -0.00  -18.48  -18.48  FeS2
+	Siderite         -2.81  -13.70  -10.89  FeCO3
+	Sulfur           -7.09   -2.21    4.88  S
+
+Reaction step 5.
+
+Using solution 1.	PURE WATER
+Using pure phase assemblage 1.	
+Using reaction 1.	
+
+Reaction 1.	Irreversible reaction defined in simulation 1.
+
+	  5.000e-02 moles of the following reaction have been added:
+
+	                 Relative
+	Reactant            moles
+
+	O2                   1.00
+	NaCl                 0.50
+
+	                 Relative
+	Element             moles
+	Cl                   0.50
+	Na                   0.50
+	O                    2.00
+
+-------------------------------Phase assemblage--------------------------------
+
+                                                     Moles in assemblage
+	Phase               SI log IAP  log KT    Initial      Final      Delta
+
+	Calcite           0.00   -8.48   -8.48  1.000e+01  9.973e+00 -2.684e-02
+	CO2(g)           -3.50  -21.65  -18.15  1.000e+01  1.003e+01  2.649e-02
+	Goethite          0.00   12.02   12.02  1.000e+01  1.001e+01  1.333e-02
+	Gypsum            0.00   -4.58   -4.58  0.000e+00  9.002e-03  9.002e-03
+	Pyrite           -0.00  -85.78  -85.78  1.000e+01  9.987e+00 -1.333e-02
+
+-----------------------------Solution composition------------------------------
+
+	Elements           Molality       Moles
+
+	C                 3.526e-04   3.524e-04
+	Ca                1.785e-02   1.784e-02
+	Cl                2.501e-02   2.500e-02
+	Fe                8.735e-08   8.732e-08
+	Na                2.501e-02   2.500e-02
+	S                 1.767e-02   1.766e-02
+
+----------------------------Description of solution----------------------------
+
+                                       pH  =   7.719      Charge balance
+                                       pe  =  -3.565      Adjusted to redox equilibrium
+                        Activity of water  =   0.999
+                           Ionic strength  =   7.432e-02
+                       Mass of water (kg)  =   9.996e-01
+                 Total alkalinity (eq/kg)  =   3.499e-04
+                       Total CO2 (mol/kg)  =   3.526e-04
+                      Temperature (deg C)  =  25.000
+                  Electrical balance (eq)  =  -4.778e-11
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+                               Iterations  =  25
+                                  Total H  = 1.109631e+02
+                                  Total O  = 5.555309e+01
+
+----------------------------Distribution of species----------------------------
+
+	                                           Log       Log         Log 
+	Species            Molality    Activity  Molality  Activity     Gamma
+
+	OH-               6.681e-07   5.237e-07    -6.175    -6.281    -0.106
+	H+                2.279e-08   1.909e-08    -7.642    -7.719    -0.077
+	H2O               5.551e+01   9.986e-01     1.744    -0.001     0.000
+C(-4)            1.534e-14
+	CH4               1.534e-14   1.561e-14   -13.814   -13.807     0.007
+C(4)             3.526e-04
+	HCO3-             3.108e-04   2.505e-04    -3.508    -3.601    -0.094
+	CaHCO3+           2.134e-05   1.720e-05    -4.671    -4.764    -0.094
+	CO2               1.058e-05   1.077e-05    -4.975    -4.968     0.007
+	CaCO3             5.470e-06   5.565e-06    -5.262    -5.255     0.007
+	NaHCO3            2.706e-06   2.752e-06    -5.568    -5.560     0.007
+	CO3-2             1.458e-06   6.155e-07    -5.836    -6.211    -0.374
+	NaCO3-            2.804e-07   2.239e-07    -6.552    -6.650    -0.098
+	FeHCO3+           8.424e-10   6.727e-10    -9.074    -9.172    -0.098
+	FeCO3             3.897e-10   3.964e-10    -9.409    -9.402     0.007
+Ca               1.785e-02
+	Ca+2              1.266e-02   5.382e-03    -1.898    -2.269    -0.371
+	CaSO4             5.162e-03   5.251e-03    -2.287    -2.280     0.007
+	CaHCO3+           2.134e-05   1.720e-05    -4.671    -4.764    -0.094
+	CaCO3             5.470e-06   5.565e-06    -5.262    -5.255     0.007
+	CaOH+             5.853e-08   4.673e-08    -7.233    -7.330    -0.098
+	CaHSO4+           7.355e-10   5.872e-10    -9.133    -9.231    -0.098
+Cl               2.501e-02
+	Cl-               2.501e-02   1.966e-02    -1.602    -1.706    -0.105
+	FeCl+             9.125e-10   7.286e-10    -9.040    -9.138    -0.098
+	FeCl+2            1.019e-24   4.140e-25   -23.992   -24.383    -0.391
+	FeCl2+            4.553e-26   3.635e-26   -25.342   -25.439    -0.098
+	FeCl3             7.025e-29   7.146e-29   -28.153   -28.146     0.007
+Fe(2)            8.735e-08
+	Fe+2              6.170e-08   2.685e-08    -7.210    -7.571    -0.361
+	FeSO4             2.295e-08   2.335e-08    -7.639    -7.632     0.007
+	FeCl+             9.125e-10   7.286e-10    -9.040    -9.138    -0.098
+	FeHCO3+           8.424e-10   6.727e-10    -9.074    -9.172    -0.098
+	FeOH+             5.563e-10   4.442e-10    -9.255    -9.352    -0.098
+	FeCO3             3.897e-10   3.964e-10    -9.409    -9.402     0.007
+	FeHSO4+           3.669e-15   2.930e-15   -14.435   -14.533    -0.098
+	Fe(HS)2           1.432e-18   1.457e-18   -17.844   -17.837     0.007
+	Fe(HS)3-          4.903e-26   3.915e-26   -25.310   -25.407    -0.098
+Fe(3)            3.379e-14
+	Fe(OH)3           2.704e-14   2.750e-14   -13.568   -13.561     0.007
+	Fe(OH)2+          5.111e-15   4.081e-15   -14.291   -14.389    -0.098
+	Fe(OH)4-          1.644e-15   1.312e-15   -14.784   -14.882    -0.098
+	FeOH+2            5.796e-19   2.356e-19   -18.237   -18.628    -0.391
+	FeSO4+            4.683e-23   3.739e-23   -22.329   -22.427    -0.098
+	Fe(SO4)2-         5.010e-24   4.000e-24   -23.300   -23.398    -0.098
+	Fe+3              3.432e-24   6.974e-25   -23.464   -24.156    -0.692
+	FeCl+2            1.019e-24   4.140e-25   -23.992   -24.383    -0.391
+	FeCl2+            4.553e-26   3.635e-26   -25.342   -25.439    -0.098
+	FeCl3             7.025e-29   7.146e-29   -28.153   -28.146     0.007
+	FeHSO4+2          4.703e-30   1.911e-30   -29.328   -29.719    -0.391
+	Fe2(OH)2+4        5.473e-35   1.494e-36   -34.262   -35.826    -1.564
+	Fe3(OH)4+5        0.000e+00   0.000e+00   -45.451   -47.895    -2.444
+H(0)             6.856e-12
+	H2                3.428e-12   3.487e-12   -11.465   -11.458     0.007
+Na               2.501e-02
+	Na+               2.441e-02   1.954e-02    -1.612    -1.709    -0.097
+	NaSO4-            5.997e-04   4.788e-04    -3.222    -3.320    -0.098
+	NaHCO3            2.706e-06   2.752e-06    -5.568    -5.560     0.007
+	NaCO3-            2.804e-07   2.239e-07    -6.552    -6.650    -0.098
+	NaOH              6.639e-09   6.753e-09    -8.178    -8.170     0.007
+O(0)             0.000e+00
+	O2                0.000e+00   0.000e+00   -69.474   -69.466     0.007
+S(-2)            3.552e-10
+	HS-               3.148e-10   2.467e-10    -9.502    -9.608    -0.106
+	H2S               4.048e-11   4.118e-11   -10.393   -10.385     0.007
+	S-2               3.777e-15   1.561e-15   -14.423   -14.807    -0.384
+	Fe(HS)2           1.432e-18   1.457e-18   -17.844   -17.837     0.007
+	Fe(HS)3-          4.903e-26   3.915e-26   -25.310   -25.407    -0.098
+S(6)             1.767e-02
+	SO4-2             1.191e-02   4.890e-03    -1.924    -2.311    -0.387
+	CaSO4             5.162e-03   5.251e-03    -2.287    -2.280     0.007
+	NaSO4-            5.997e-04   4.788e-04    -3.222    -3.320    -0.098
+	FeSO4             2.295e-08   2.335e-08    -7.639    -7.632     0.007
+	HSO4-             1.137e-08   9.075e-09    -7.944    -8.042    -0.098
+	CaHSO4+           7.355e-10   5.872e-10    -9.133    -9.231    -0.098
+	FeHSO4+           3.669e-15   2.930e-15   -14.435   -14.533    -0.098
+	FeSO4+            4.683e-23   3.739e-23   -22.329   -22.427    -0.098
+	Fe(SO4)2-         5.010e-24   4.000e-24   -23.300   -23.398    -0.098
+	FeHSO4+2          4.703e-30   1.911e-30   -29.328   -29.719    -0.391
+
+------------------------------Saturation indices-------------------------------
+
+	Phase               SI log IAP  log KT
+
+	Anhydrite        -0.22   -4.58   -4.36  CaSO4
+	Aragonite        -0.14   -8.48   -8.34  CaCO3
+	Calcite           0.00   -8.48   -8.48  CaCO3
+	CH4(g)          -10.95  -13.81   -2.86  CH4
+	CO2(g)           -3.50   -4.97   -1.47  CO2
+	Fe(OH)3(a)       -5.89   -1.00    4.89  Fe(OH)3
+	FeS(ppt)         -5.54   -9.46   -3.92  FeS
+	Goethite          0.00   -1.00   -1.00  FeOOH
+	Gypsum            0.00   -4.58   -4.58  CaSO4:2H2O
+	H2(g)            -8.31  -11.46   -3.15  H2
+	H2O(g)           -1.51   -0.00    1.51  H2O
+	H2S(g)           -9.39  -10.39   -1.00  H2S
+	Halite           -5.00   -3.42    1.58  NaCl
+	Hematite          2.01   -2.00   -4.01  Fe2O3
+	Mackinawite      -4.81   -9.46   -4.65  FeS
+	Melanterite      -7.68   -9.89   -2.21  FeSO4:7H2O
+	O2(g)           -66.51  -69.47   -2.96  O2
+	Pyrite           -0.00  -18.48  -18.48  FeS2
+	Siderite         -2.89  -13.78  -10.89  FeCO3
+	Sulfur           -6.96   -2.08    4.88  S
+
+------------------
+End of simulation.
+------------------
+
+------------------------------------
+Reading input data for simulation 2.
+------------------------------------
+
+-----------
+End of run.
+-----------
+
+No memory leaks

Sun/examples/ex5.sel

@@ -0,0 +1,7 @@
+         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
+           1	      i_soln	           1	         -99	         -99	         -99	           7	           4	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	
+           1	       react	           1	         -99	           0	           1	     8.27904	    -4.94284	  0.0000e+00	  1.0000e+01	 -3.1538e-08	  1.0000e+01	  1.1047e-08	  9.9995e+00	 -4.9340e-04	  9.9995e+00	 -4.8697e-04	  0.0000e+00	  0.0000e+00	     -6.1283	
+           1	       react	           1	         -99	           0	           2	     8.17103	    -4.28707	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2766e-04	  1.0000e+01	  1.4180e-04	  0.0000e+00	  0.0000e+00	     -2.0202	
+           1	       react	           1	         -99	           0	           3	     7.98207	    -3.97043	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9374e-03	  1.0002e+01	  2.3951e-03	  0.0000e+00	  0.0000e+00	     -1.0629	
+           1	       react	           1	         -99	           0	           4	     7.88418	    -3.81741	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5594e-03	  1.0005e+01	  5.1054e-03	  0.0000e+00	  0.0000e+00	     -0.6499	
+           1	       react	           1	         -99	           0	           5	     7.71922	    -3.56545	  2.5011e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6841e-02	  1.0026e+01	  2.6489e-02	  9.0018e-03	  9.0018e-03	      0.0000	

Sun/examples/ex6A-B.sel

@@ -0,0 +1,22 @@
+         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	       la_K+	       la_H+	   la_H4SiO4	    Gibbsite	  d_Gibbsite	   Kaolinite	 d_Kaolinite	      K-mica	    d_K-mica	  K-feldspar	d_K-feldspar	 si_Gibbsite	si_Kaolinite	   si_K-mica	si_K-feldspar	
+           1	      i_soln	           1	         -99	         -99	         -99	     6.99977	           4	 -1.0000e+03	 -6.9998e+00	 -1.0000e+03	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	   -999.9990	   -999.9990	   -999.9990	
+           2	       react	           1	         -99	           0	           1	     7.00609	     11.4683	 -7.5735e+00	 -7.0061e+00	 -7.0969e+00	  1.0000e+01	 -2.6709e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -3.8037	    -10.6810	    -14.6840	
+           3	       react	           1	         -99	           0	           1	      8.2125	     9.89391	 -5.6625e+00	 -8.2125e+00	 -5.1950e+00	  1.7820e-06	  1.7820e-06	  1.0000e+01	 -2.1788e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -0.0000	     -1.8580	     -5.8610	
+           4	       react	           1	         -99	           0	           1	     9.10891	     9.06313	 -4.7009e+00	 -9.1089e+00	 -4.4670e+00	  0.0000e+00	  0.0000e+00	  9.7149e-06	  9.7149e-06	  1.0000e+01	 -2.0015e-05	  0.0000e+00	  0.0000e+00	     -0.7280	      0.0000	     -0.0000	     -2.5471	
+           5	       react	           1	         -99	           0	           1	      9.3893	     8.71926	 -3.9009e+00	 -9.3893e+00	 -3.5536e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3607e-05	  6.3607e-05	  9.9998e+00	 -1.9088e-04	     -2.0015	     -0.7202	     -0.0000	     -0.0000	
+           6	       react	           1	         -99	           0	           1	     8.35402	      9.7856	 -5.5204e+00	 -8.3540e+00	 -5.1950e+00	  1.0000e+01	 -3.0232e-06	  1.0000e+00	  1.2370e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5744	     -5.5774	
+           7	       react	           1	         -99	           0	           1	     9.06998	      8.8364	 -4.6620e+00	 -9.0700e+00	 -4.2522e+00	  0.0000e+00	  0.0000e+00	  1.0000e+01	 -3.2683e-05	  1.0000e+00	  1.0785e-05	  0.0000e+00	  0.0000e+00	     -0.9428	      0.0000	      0.0000	     -2.1175	
+           8	       react	           1	         -99	           0	           1	     7.03143	     11.4569	 -7.3981e+00	 -7.0314e+00	 -6.9215e+00	  1.1865e-08	  1.1865e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -3.4530	     -9.9542	    -13.9572	
+           8	       react	           1	         -99	           0	           2	     7.10578	     11.2881	 -7.0971e+00	 -7.1058e+00	 -6.6206e+00	  4.7135e-08	  4.7135e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -2.8512	     -8.6762	    -12.6792	
+           8	       react	           1	         -99	           0	           3	     7.24112	     11.2405	 -6.7961e+00	 -7.2411e+00	 -6.3199e+00	  1.1602e-07	  1.1602e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.2497	     -7.3376	    -11.3406	
+           8	       react	           1	         -99	           0	           4	     7.45138	     11.1879	 -6.4952e+00	 -7.4514e+00	 -6.0195e+00	  2.4993e-07	  2.4993e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -1.6491	     -5.9254	     -9.9284	
+           8	       react	           1	         -99	           0	           5	     7.71458	     10.9939	 -6.1942e+00	 -7.7146e+00	 -5.7200e+00	  5.1299e-07	  5.1299e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.0500	     -4.4627	     -8.4657	
+           8	       react	           1	         -99	           0	           6	     7.89551	     10.7897	 -6.0005e+00	 -7.8955e+00	 -5.5279e+00	  8.0811e-07	  8.0811e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.6658	     -3.5117	     -7.5147	
+           8	       react	           1	         -99	           0	           7	     8.17803	     10.4976	 -5.6997e+00	 -8.1780e+00	 -5.2314e+00	  1.6334e-06	  1.6334e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0728	     -2.0389	     -6.0419	
+           8	       react	           1	         -99	           0	           8	     8.48402	     9.39003	 -5.3990e+00	 -8.4840e+00	 -5.0858e+00	  0.0000e+00	  0.0000e+00	  1.7119e-06	  1.7119e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.1092	     -0.0000	     -1.3229	     -5.1076	
+           8	       react	           1	         -99	           0	           9	     8.77878	     9.50556	 -5.0983e+00	 -8.7788e+00	 -4.8166e+00	  0.0000e+00	  0.0000e+00	  3.6945e-06	  3.6945e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3784	     -0.0000	     -0.7276	     -3.9737	
+           8	       react	           1	         -99	           0	          10	      9.0347	     8.80148	 -4.7979e+00	 -9.0347e+00	 -4.5514e+00	  0.0000e+00	  0.0000e+00	  7.7006e-06	  7.7006e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6436	      0.0000	     -0.1712	     -2.8871	
+           8	       react	           1	         -99	           0	          11	     9.07198	     8.97748	 -4.6640e+00	 -9.0720e+00	 -4.2616e+00	  0.0000e+00	  0.0000e+00	  5.2701e-07	  5.2701e-07	  1.0204e-05	  1.0204e-05	  0.0000e+00	  0.0000e+00	     -0.9334	      0.0000	     -0.0000	     -2.1362	
+           8	       react	           1	         -99	           0	          12	      9.2252	     8.68998	 -4.3726e+00	 -9.2252e+00	 -3.9889e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3543	     -0.2964	      0.0000	     -1.2945	
+           8	       react	           1	         -99	           0	          13	     9.30457	     8.57016	 -4.1800e+00	 -9.3046e+00	 -3.8127e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6212	     -0.4777	      0.0000	     -0.7607	
+           8	       react	           1	         -99	           0	          14	      9.3893	      8.9467	 -3.9009e+00	 -9.3893e+00	 -3.5536e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3607e-05	  6.3607e-05	  9.1200e-06	  9.1200e-06	     -2.0015	     -0.7202	     -0.0000	      0.0000	

Sun/examples/ex6C.sel

@@ -0,0 +1,9 @@
+   pH+log[K]	 log[H4SiO4]	
+ -6.0002e+00	 -1.2524e+01	
+ -1.8975e+00	 -8.4212e+00	
+ -8.5316e-01	 -7.3798e+00	
+  3.5755e-01	 -6.3763e+00	
+  2.1823e+00	 -5.3818e+00	
+  4.1360e+00	 -4.6005e+00	
+  5.2614e+00	 -3.7187e+00	
+  5.4884e+00	 -3.5536e+00	

Sun/examples/ex7.sel

@@ -0,0 +1,27 @@
+         sim	       state	    reaction	   si_CO2(g)	   si_CH4(g)	    si_N2(g)	   si_NH3(g)	    pressure	   total mol	      volume	    g_CO2(g)	    g_CH4(g)	     g_N2(g)	    g_NH3(g)	
+           1	      i_soln	         -99	   -999.9990	   -999.9990	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           1	       react	         -99	     -1.5000	    -26.2591	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  1.0000e-03	     -1.3544	     -0.4402	     -3.8961	     -8.3809	  1.1000e+00	  1.0000e-25	  2.2242e-24	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  2.0000e-03	     -1.2453	     -0.1392	     -3.6436	     -8.1826	  1.1000e+00	  1.0000e-25	  2.2242e-24	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  3.0000e-03	     -1.1592	      0.0130	     -3.5015	     -8.0869	  1.1000e+00	  8.5793e-05	  1.9082e-03	  5.4061e-06	  8.0362e-05	  2.4578e-08	  6.3856e-13	
+           2	       react	  4.0000e-03	     -1.0929	      0.0081	     -3.3212	     -8.0234	  1.1000e+00	  6.4416e-04	  1.4327e-02	  4.7279e-05	  5.9660e-04	  2.7953e-07	  5.5492e-12	
+           2	       react	  8.0000e-03	     -0.9101	     -0.0107	     -2.9007	     -7.8887	  1.1000e+00	  2.9972e-03	  6.6664e-02	  3.3511e-04	  2.6587e-03	  3.4247e-06	  3.5204e-11	
+           2	       react	  1.6000e-02	     -0.7156	     -0.0438	     -2.4738	     -7.7606	  1.1000e+00	  8.2421e-03	  1.8332e-01	  1.4423e-03	  6.7746e-03	  2.5169e-05	  1.3002e-10	
+           2	       react	  3.2000e-02	     -0.5438	     -0.0941	     -2.0462	     -7.6302	  1.1000e+00	  2.0521e-02	  4.5644e-01	  5.3332e-03	  1.5021e-02	  1.6775e-04	  4.3718e-10	
+           2	       react	  6.4000e-02	     -0.4248	     -0.1517	     -1.7252	     -7.5359	  1.1000e+00	  4.9404e-02	  1.0988e+00	  1.6888e-02	  3.1671e-02	  8.4558e-04	  1.3075e-09	
+           2	       react	  1.2500e-01	     -0.3613	     -0.1954	     -1.5662	     -7.4966	  1.1000e+00	  1.0982e-01	  2.4427e+00	  4.3447e-02	  6.3666e-02	  2.7111e-03	  3.1820e-09	
+           2	       react	  2.5000e-01	     -0.3288	     -0.2227	     -1.4927	     -7.4823	  1.1000e+00	  2.3770e-01	  5.2868e+00	  1.0135e-01	  1.2940e-01	  6.9491e-03	  7.1171e-09	
+           2	       react	  5.0000e-01	     -0.3131	     -0.2373	     -1.4597	     -7.4772	  1.1000e+00	  4.9570e-01	  1.1025e+01	  2.1912e-01	  2.6094e-01	  1.5635e-02	  1.5019e-08	
+           2	       react	  1.0000e+00	     -0.3055	     -0.2448	     -1.4443	     -7.4751	  1.1000e+00	  1.0128e+00	  2.2527e+01	  4.5565e-01	  5.2406e-01	  3.3103e-02	  3.0832e-08	
+           3	       react	  1.0000e-03	     -2.7554	     -3.2432	     -4.4230	     -9.1701	  2.3652e-03	  2.1751e-03	  2.2500e+01	  1.6151e-03	  5.2527e-04	  3.4720e-05	  6.2162e-10	
+           3	       react	  2.0000e-03	     -2.6525	     -2.9422	     -4.1221	     -8.9453	  3.4435e-03	  3.1668e-03	  2.2500e+01	  2.0468e-03	  1.0505e-03	  6.9421e-05	  1.0430e-09	
+           3	       react	  3.0000e-03	     -2.5681	     -2.7661	     -3.9462	     -8.8230	  4.5301e-03	  4.1661e-03	  2.2500e+01	  2.4862e-03	  1.5758e-03	  1.0409e-04	  1.3823e-09	
+           3	       react	  4.0000e-03	     -2.4967	     -2.6412	     -3.8215	     -8.7406	  5.6217e-03	  5.1699e-03	  2.2500e+01	  2.9303e-03	  2.1010e-03	  1.3872e-04	  1.6713e-09	
+           3	       react	  8.0000e-03	     -2.2889	     -2.3402	     -3.5212	     -8.5555	  1.0011e-02	  9.2068e-03	  2.2500e+01	  4.7283e-03	  4.2016e-03	  2.7697e-04	  2.5595e-09	
+           3	       react	  1.6000e-02	     -2.0415	     -2.0392	     -3.2214	     -8.3855	  1.8825e-02	  1.7312e-02	  2.2500e+01	  8.3576e-03	  8.4019e-03	  5.5233e-04	  3.7856e-09	
+           3	       react	  3.2000e-02	     -1.7694	     -1.7383	     -2.9223	     -8.2251	  3.6471e-02	  3.3540e-02	  2.2500e+01	  1.5640e-02	  1.6800e-02	  1.0998e-03	  5.4762e-09	
+           3	       react	  6.4000e-02	     -1.4834	     -1.4374	     -2.6240	     -8.0704	  7.1755e-02	  6.5989e-02	  2.2500e+01	  3.0213e-02	  3.3590e-02	  2.1859e-03	  7.8205e-09	
+           3	       react	  1.2500e-01	     -1.2004	     -1.1468	     -2.3367	     -7.9240	  1.3896e-01	  1.2779e-01	  2.2500e+01	  5.7976e-02	  6.5580e-02	  4.2353e-03	  1.0956e-08	
+           3	       react	  2.5000e-01	     -0.9036	     -0.8460	     -2.0399	     -7.7740	  2.7653e-01	  2.5431e-01	  2.2500e+01	  1.1482e-01	  1.3110e-01	  8.3897e-03	  1.5474e-08	
+           3	       react	  5.0000e-01	     -0.6049	     -0.5452	     -1.7426	     -7.6246	  5.5147e-01	  5.0716e-01	  2.2500e+01	  2.2843e-01	  2.6209e-01	  1.6634e-02	  2.1827e-08	
+           3	       react	  1.0000e+00	     -0.3050	     -0.2442	     -1.4438	     -7.4749	  1.1013e+00	  1.0128e+00	  2.2500e+01	  4.5563e-01	  5.2406e-01	  3.3101e-02	  3.0813e-08	

Sun/examples/ex8.sel

@@ -0,0 +1,27 @@
+         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	      m_Zn+2	 m_Hfo_wOZn+	 m_Hfo_sOZn+	
+           2	       react	           1	         -99	           0	           1	           5	     15.0946	  9.9667e-08	  1.3194e-11	  3.1498e-10	
+           3	       react	           1	         -99	           0	           1	        5.25	     14.8089	  9.9093e-08	  3.6118e-11	  8.6216e-10	
+           4	       react	           1	         -99	           0	           1	         5.5	     14.5232	  9.7567e-08	  9.7221e-11	  2.3200e-09	
+           5	       react	           1	         -99	           0	           1	        5.75	     14.2374	  9.3657e-08	  2.5418e-10	  6.0611e-09	
+           6	       react	           1	         -99	           0	           1	           6	     13.9517	  8.4476e-08	  6.2406e-10	  1.4855e-08	
+           7	       react	           1	         -99	           0	           1	        6.25	      13.666	  6.6695e-08	  1.3446e-09	  3.1897e-08	
+           8	       react	           1	         -99	           0	           1	         6.5	     13.3803	  4.2322e-08	  2.3406e-09	  5.5265e-08	
+           9	       react	           1	         -99	           0	           1	        6.75	     13.0946	  2.1052e-08	  3.2179e-09	  7.5665e-08	
+          10	       react	           1	         -99	           0	           1	           7	     12.8089	  8.7494e-09	  3.7289e-09	  8.7472e-08	
+          11	       react	           1	         -99	           0	           1	        7.25	     12.5232	  3.3000e-09	  3.9564e-09	  9.2708e-08	
+          12	       react	           1	         -99	           0	           1	         7.5	     12.2374	  1.1903e-09	  4.0447e-09	  9.4740e-08	
+          13	       react	           1	         -99	           0	           1	        7.75	     11.9517	  4.2114e-10	  4.0771e-09	  9.5483e-08	
+          14	       react	           1	         -99	           0	           1	           8	      11.666	  1.4799e-10	  4.0887e-09	  9.5749e-08	
+          15	       react	           2	         -99	           0	           1	           5	     15.0946	  9.9686e-05	  1.3187e-08	  2.9620e-07	
+          16	       react	           2	         -99	           0	           1	        5.25	     14.8089	  9.9220e-05	  3.6081e-08	  7.3494e-07	
+          17	       react	           2	         -99	           0	           1	         5.5	     14.5231	  9.8300e-05	  9.7297e-08	  1.5866e-06	
+          18	       react	           2	         -99	           0	           1	        5.75	     14.2374	  9.6947e-05	  2.5891e-07	  2.7658e-06	
+          19	       react	           2	         -99	           0	           1	           6	     13.9517	  9.5437e-05	  6.8302e-07	  3.8297e-06	
+          20	       react	           2	         -99	           0	           1	        6.25	      13.666	  9.3651e-05	  1.7815e-06	  4.4782e-06	
+          21	       react	           2	         -99	           0	           1	         6.5	     13.3803	  9.0584e-05	  4.4798e-06	  4.7815e-06	
+          22	       react	           2	         -99	           0	           1	        6.75	     13.0946	  8.4566e-05	  1.0266e-05	  4.9051e-06	
+          23	       react	           2	         -99	           0	           1	           7	     12.8088	  7.4581e-05	  2.0039e-05	  4.9534e-06	
+          24	       react	           2	         -99	           0	           1	        7.25	     12.5229	  6.1786e-05	  3.2572e-05	  4.9732e-06	
+          25	       react	           2	         -99	           0	           1	         7.5	     12.2374	  4.8388e-05	  4.5601e-05	  4.9823e-06	
+          26	       react	           2	         -99	           0	           1	        7.75	     11.9517	  3.5918e-05	  5.7508e-05	  4.9871e-06	
+          27	       react	           2	         -99	           0	           1	           8	      11.666	  2.5127e-05	  6.7404e-05	  4.9897e-06