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iphreeqc/SurfComp.cxx
David L Parkhurst 60a1544019 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
2006-02-16 00:21:39 +00:00

538 lines
22 KiB
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// SurfComp.cxx: implementation of the cxxSurfComp class.
//
//////////////////////////////////////////////////////////////////////
#ifdef _DEBUG
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
#endif
#include "Utils.h" // define first
#include "SurfComp.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
//////////////////////////////////////////////////////////////////////
cxxSurfComp::cxxSurfComp()
//
// default constructor for cxxSurfComp
//
{
formula = NULL;
moles = 0.0;
totals.type = cxxNameDouble::ND_ELT_MOLES;
la = 0.0;
charge_number = -99;
charge_balance = 0;
phase_name = NULL;
phase_proportion = 0.0;
rate_name = NULL;
}
cxxSurfComp::cxxSurfComp(struct surface_comp *surf_comp_ptr)
//
// constructor for cxxSurfComp from struct surface_comp
//
:
totals(surf_comp_ptr->totals)
{
formula = surf_comp_ptr->formula;
moles = surf_comp_ptr->moles;
la = surf_comp_ptr->la;
charge_number = surf_comp_ptr->charge;
charge_balance = surf_comp_ptr->cb;
phase_name = surf_comp_ptr->phase_name;
phase_proportion = surf_comp_ptr->phase_proportion;
rate_name = surf_comp_ptr->rate_name;
}
cxxSurfComp::~cxxSurfComp()
{
}
struct master *cxxSurfComp::get_master()
{
struct master *master_ptr = NULL;
//for (std::map <char *, double, CHARSTAR_LESS>::iterator it = totals.begin(); it != totals.end(); it++) {
for (cxxNameDouble::iterator it = this->totals.begin(); it != this->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(), CONTINUE);
error_msg(error_oss.str().c_str(), CONTINUE);
return(NULL);
}
if (elt_ptr->master->type != SURF) continue;
master_ptr = elt_ptr->master;
break;
}
if (master_ptr == NULL) {
std::ostringstream error_oss;
error_oss << "Surface formula does not contain an surface 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 surface_comp *cxxSurfComp::cxxSurfComp2surface_comp(std::list<cxxSurfComp>& el)
//
// Builds surface_comp structure from of cxxSurfComp
//
{
struct surface_comp *surf_comp_ptr = (struct surface_comp *) PHRQ_malloc((size_t) (el.size() * sizeof(struct surface_comp)));
if (surf_comp_ptr == NULL) malloc_error();
int i = 0;
for (std::list<cxxSurfComp>::iterator it = el.begin(); it != el.end(); ++it) {
surf_comp_ptr[i].formula = it->formula;
surf_comp_ptr[i].moles = it->moles;
surf_comp_ptr[i].master = it->get_master();
surf_comp_ptr[i].totals = it->totals.elt_list();
surf_comp_ptr[i].la = it->la;
surf_comp_ptr[i].charge = it->charge_number;
surf_comp_ptr[i].cb = it->charge_balance;
surf_comp_ptr[i].phase_name = it->phase_name;
surf_comp_ptr[i].phase_proportion = it->phase_proportion;
surf_comp_ptr[i].rate_name = it->rate_name;
surf_comp_ptr[i].master = it->get_master();
i++;
}
return(surf_comp_ptr);
}
void cxxSurfComp::dump_xml(std::ostream& s_oss, unsigned int indent)const
{
//const char ERR_MESSAGE[] = "Packing surf_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);
// Surf_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_number=\"" << this->charge_number << "\"" << 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);
}
void cxxSurfComp::dump_raw(std::ostream& s_oss, unsigned int indent)const
{
//const char ERR_MESSAGE[] = "Packing surf_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);
// Surf_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_number " << this->charge_number << 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_raw(s_oss, indent + 1);
}
void cxxSurfComp::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_number"); // 3
vopts.push_back("charge_balance"); // 4
vopts.push_back("phase_name"); // 5
vopts.push_back("rate_name"); // 6
vopts.push_back("phase_proportion"); // 7
vopts.push_back("totals"); // 8
}
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_number_defined(false);
bool charge_balance_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 Surface for more processing
//parser.error_msg("Unknown input in SURF_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_number
if (!(parser.get_iss() >> this->charge_number))
{
this->charge_number = 0;
parser.incr_input_error();
parser.error_msg("Expected integer value for charge_number.", CParser::OT_CONTINUE);
}
charge_number_defined = true;
break;
case 4: // 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 5: // 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 6: // 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 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 SurfComp totals.", CParser::OT_CONTINUE);
}
opt_save = 8;
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 SurfComp input.", CParser::OT_CONTINUE);
}
if (moles_defined == false) {
parser.incr_input_error();
parser.error_msg("Moles not defined for SurfComp input.", CParser::OT_CONTINUE);
}
if (la_defined == false) {
parser.incr_input_error();
parser.error_msg("La not defined for SurfComp input.", CParser::OT_CONTINUE);
}
if (charge_number_defined == false) {
parser.incr_input_error();
parser.error_msg("Charge_number not defined for SurfComp input.", CParser::OT_CONTINUE);
}
if (charge_balance_defined == false) {
parser.incr_input_error();
parser.error_msg("Charge_balance not defined for SurfComp input.", CParser::OT_CONTINUE);
}
}
#ifdef SKIP
cxxSurfComp& cxxSurfComp::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();
cxxSurfComp numkey;
// Read surf_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;
//cxxSurfComp& 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 SURF_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.surf_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 surf_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
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