mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
60a1544019
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
414 lines
16 KiB
C++
414 lines
16 KiB
C++
// 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
|