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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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c42bd89280
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7588 1feff8c3-07ed-0310-ac33-dd36852eb9cd
555 lines
15 KiB
C++
555 lines
15 KiB
C++
// SSassemblageSS.cxx: implementation of the cxxSS class.
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//
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//////////////////////////////////////////////////////////////////////
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#ifdef _DEBUG
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#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
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#endif
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#include <cassert> // assert
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#include <algorithm> // std::sort
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#include "Phreeqc.h"
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#include "Utils.h" // define first
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#include "SS.h"
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//#include "Dictionary.h"
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#include "phqalloc.h"
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//////////////////////////////////////////////////////////////////////
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// Construction/Destruction
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//////////////////////////////////////////////////////////////////////
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cxxSS::cxxSS(PHRQ_io *io)
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:
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PHRQ_base(io)
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//
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// default constructor for cxxSS
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//
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{
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total_moles = 0;
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dn = 0;
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a0 = 0;
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a1 = 0;
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ag0 = 0;
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ag1 = 0;
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ss_in = false;
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miscibility = false;
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spinodal = false;
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tk = 298.15;
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xb1 = 0;
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xb2 = 0;
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input_case = SS_PARM_NONE;
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for (int i = 0; i < 4; i++)
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{
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p.push_back(0);
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}
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}
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cxxSS::~cxxSS()
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{
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}
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#ifdef SKIP
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void
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cxxSS::dump_xml(std::ostream & s_oss, unsigned int indent) const const
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{
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unsigned int i;
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s_oss.precision(DBL_DIG - 1);
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std::string indent0(""), indent1(""), indent2("");
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for (i = 0; i < indent; ++i)
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indent0.append(Utilities::INDENT);
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for (i = 0; i < indent + 1; ++i)
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indent1.append(Utilities::INDENT);
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for (i = 0; i < indent + 2; ++i)
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indent2.append(Utilities::INDENT);
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// S_S element and attributes
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s_oss << indent0 << "name=\"" << this->name << "\"" << "\n";
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s_oss << indent0 << "add_formula=\"" << this->
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add_formula << "\"" << "\n";
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s_oss << indent0 << "si=\"" << this->si << "\"" << "\n";
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s_oss << indent0 << "moles=\"" << this->moles << "\"" << "\n";
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s_oss << indent0 << "delta=\"" << this->delta << "\"" << "\n";
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s_oss << indent0 << "initial_moles=\"" << this->
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initial_moles << "\"" << "\n";
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s_oss << indent0 << "dissolve_only=\"" << this->
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dissolve_only << "\"" << "\n";
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}
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#endif
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void
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cxxSS::dump_raw(std::ostream & s_oss, unsigned int indent) const
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{
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unsigned int i;
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s_oss.precision(DBL_DIG - 1);
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std::string indent0(""), indent1("");
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for (i = 0; i < indent; ++i)
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indent0.append(Utilities::INDENT);
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for (i = 0; i < indent + 1; ++i)
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indent1.append(Utilities::INDENT);
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s_oss << indent0 << "# SOLID_SOLUTION_MODIFY candidate identifiers #\n";
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for (size_t i = 0; i < this->ss_comps.size(); i++)
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{
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s_oss << indent0 << "-component " << this->ss_comps[i].Get_name() << "\n";
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this->ss_comps[i].dump_raw(s_oss, indent + 1);
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}
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s_oss << indent0 << "# SOLID_SOLUTION_MODIFY candidate identifiers with new_def=true #\n";
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s_oss << indent0 << "-tk " << this->tk << "\n";
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s_oss << indent0 << "-input_case " << this->input_case << "\n";
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s_oss << indent0 << "-p " <<
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p[0] << "\t" <<
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p[1] << "\t" <<
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p[2] << "\t" <<
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p[3] << "\n";
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s_oss << indent0 << "# solid solution workspace variables #\n";
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s_oss << indent0 << "-ag0 " << this->ag0 << "\n";
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s_oss << indent0 << "-ag1 " << this->ag1 << "\n";
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s_oss << indent0 << "-a0 " << this->a0 << "\n";
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s_oss << indent0 << "-a1 " << this->a1 << "\n";
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s_oss << indent0 << "-xb1 " << this->xb1 << "\n";
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s_oss << indent0 << "-xb2 " << this->xb2 << "\n";
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s_oss << indent0 << "-miscibility " << this->miscibility << "\n";
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s_oss << indent0 << "-spinodal " << this->spinodal << "\n";
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s_oss << indent0 << "-ss_in " << this->ss_in << "\n";
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s_oss << indent0 << "-total_moles " << this->total_moles << "\n";
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s_oss << indent0 << "-dn " << this->dn << "\n";
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s_oss << indent0 << "-totals " << "\n";
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this->totals.dump_raw(s_oss, indent + 1);
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}
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void
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cxxSS::read_raw(CParser & parser, bool check)
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{
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std::string str;
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std::istream::pos_type ptr;
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std::istream::pos_type next_char;
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std::string token;
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int opt_save;
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opt_save = CParser::OPT_ERROR;
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bool a0_defined(false);
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bool a1_defined(false);
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bool ag0_defined(false);
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bool ag1_defined(false);
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bool miscibility_defined(false);
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bool xb1_defined(false);
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bool xb2_defined(false);
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bool useLastLine = false;
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for (size_t i = this->Get_p().size(); i < 4; i++)
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{
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this->p.push_back(0.0);
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}
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for (;;)
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{
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int opt;
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if (useLastLine == false)
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{
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opt = parser.get_option(vopts, next_char);
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}
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else
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{
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opt = parser.getOptionFromLastLine(vopts, next_char, false);
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}
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if (opt == CParser::OPT_DEFAULT)
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{
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opt = opt_save;
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}
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useLastLine = false;
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switch (opt)
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{
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case CParser::OPT_EOF:
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break;
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case CParser::OPT_KEYWORD:
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break;
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case CParser::OPT_DEFAULT:
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case CParser::OPT_ERROR:
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opt = CParser::OPT_KEYWORD;
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// Allow return to Exchange for more processing
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break;
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case 0: // name not used
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parser.warning_msg("-ss_name not used, defined in -solid_solution");
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 1: // total_moles
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if (!(parser.get_iss() >> this->total_moles))
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{
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this->total_moles = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for total_moles.", PHRQ_io::OT_CONTINUE);
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}
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 2: // a0
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if (!(parser.get_iss() >> this->a0))
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{
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this->a0 = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for a0.",
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PHRQ_io::OT_CONTINUE);
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}
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a0_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 3: // a1
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if (!(parser.get_iss() >> this->a1))
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{
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this->a1 = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for a1.",
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PHRQ_io::OT_CONTINUE);
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}
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a1_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 4: // components
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case 12: // component
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{
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if (!(parser.get_iss() >> str))
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{
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this->name.clear();
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parser.incr_input_error();
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parser.error_msg("Expected string value for component name.",
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PHRQ_io::OT_CONTINUE);
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}
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else
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{
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cxxSScomp temp_comp(io);
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temp_comp.Set_name(str);
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cxxSScomp * comp_ptr = this->Find(str.c_str());
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if (comp_ptr)
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{
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temp_comp = *comp_ptr;
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}
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temp_comp.read_raw(parser, false);
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if (comp_ptr)
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{
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for (size_t j = 0; j < this->ss_comps.size(); j++)
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{
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if (Utilities::strcmp_nocase(this->ss_comps[j].Get_name().c_str(), str.c_str()) == 0)
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{
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this->ss_comps[j] = temp_comp;
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}
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}
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}
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else
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{
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this->ss_comps.push_back(temp_comp);
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}
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useLastLine = true;
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}
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}
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 5: // miscibility
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if (!(parser.get_iss() >> this->miscibility))
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{
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this->miscibility = 0;
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parser.incr_input_error();
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parser.error_msg("Expected boolean value for miscibility.",
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PHRQ_io::OT_CONTINUE);
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}
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miscibility_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 6: // spinodal
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if (!(parser.get_iss() >> this->spinodal))
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{
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this->spinodal = 0;
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parser.incr_input_error();
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parser.error_msg("Expected boolean value for spinodal.", PHRQ_io::OT_CONTINUE);
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}
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 7: // tk
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if (!(parser.get_iss() >> this->tk))
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{
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this->tk = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for tk.", PHRQ_io::OT_CONTINUE);
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}
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 8: // xb1
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if (!(parser.get_iss() >> this->xb1))
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{
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this->xb1 = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for xb1.",
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PHRQ_io::OT_CONTINUE);
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}
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xb1_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 9: // xb2
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if (!(parser.get_iss() >> this->xb2))
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{
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this->xb2 = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for xb2.",
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PHRQ_io::OT_CONTINUE);
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}
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xb2_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 10: // ag0
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if (!(parser.get_iss() >> this->ag0))
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{
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this->ag0 = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for ag0.",
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PHRQ_io::OT_CONTINUE);
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}
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ag0_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 11: // ag1
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if (!(parser.get_iss() >> this->ag1))
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{
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this->ag1 = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for ag1.",
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PHRQ_io::OT_CONTINUE);
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}
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ag1_defined = true;
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 13: // input_case
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{
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int i;
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if (!(parser.get_iss() >> i))
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{
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this->input_case = cxxSS::SS_PARM_NONE;
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parser.incr_input_error();
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parser.error_msg("Expected integer value for parameter type.", PHRQ_io::OT_CONTINUE);
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}
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else
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{
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this->input_case = (cxxSS::SS_PARAMETER_TYPE) i;
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}
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}
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opt_save = CParser::OPT_DEFAULT;
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break;
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case 14: // p
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{
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this->p.clear();
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this->p.assign(4, 0.0);
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for (int i = 0; i < 4; i++)
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{
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if (!(parser.get_iss() >> this->p[i]))
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parser.error_msg("Expected 4 parameters.");
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}
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}
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break;
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case 15: // ss_in
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{
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if (!(parser.get_iss() >> this->ss_in))
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{
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this->ss_in = false;
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parser.incr_input_error();
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parser.error_msg("Expected boolean value for ss_in.",
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PHRQ_io::OT_CONTINUE);
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}
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}
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break;
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case 16: // totals
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if (this->totals.read_raw(parser, next_char) != CParser::PARSER_OK)
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{
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parser.incr_input_error();
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parser.error_msg
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("Expected element name and molality for cxxSS totals.",
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PHRQ_io::OT_CONTINUE);
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}
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opt_save = 16;
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break;
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case 17: // dn
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if (!(parser.get_iss() >> this->dn))
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{
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this->dn = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for dn.", PHRQ_io::OT_CONTINUE);
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}
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opt_save = CParser::OPT_DEFAULT;
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break;
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}
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if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
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break;
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}
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if (check)
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{
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// members that must be defined
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if (a0_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("A0 not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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if (a1_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("A1 not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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if (ag0_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Ag0 not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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if (ag1_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Ag1 not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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if (miscibility_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Miscibility not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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if (xb1_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Xb1 not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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if (xb2_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Xb2 not defined for SSassemblageSS input.",
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PHRQ_io::OT_CONTINUE);
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}
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}
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}
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void
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cxxSS::totalize(Phreeqc * phreeqc_ptr)
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{
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this->totals.clear();
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// component structures
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for (size_t i = 0; i < this->ss_comps.size(); i++)
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{
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struct phase *phase_ptr;
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int l;
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phase_ptr = phreeqc_ptr-> phase_bsearch(ss_comps[i].Get_name().c_str(), &l, FALSE);
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if (phase_ptr != NULL)
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{
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cxxNameDouble phase_formula(phase_ptr->next_elt);
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this->totals.add_extensive(phase_formula, ss_comps[i].Get_moles());
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}
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else
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{
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assert(false);
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}
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}
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return;
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}
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void
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cxxSS::add(const cxxSS & addee_in, LDBLE extensive)
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{
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if (extensive == 0.0)
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return;
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if (addee_in.name.size() == 0)
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return;
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cxxSS addee = addee_in;
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for (size_t j = 0; j < addee.Get_ss_comps().size(); j++)
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{
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size_t i;
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for (i = 0; i < this->ss_comps.size(); i++)
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{
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//look for component in this
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if (Utilities::strcmp_nocase(this->ss_comps[i].Get_name().c_str(),
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addee.Get_ss_comps()[j].Get_name().c_str()) == 0)
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{
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LDBLE d = this->ss_comps[i].Get_initial_moles() +
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addee.Get_ss_comps()[j].Get_initial_moles() * extensive;
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this->ss_comps[i].Set_initial_moles(d);
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d = this->ss_comps[i].Get_moles() +
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addee.Get_ss_comps()[j].Get_moles() * extensive;
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this->ss_comps[i].Set_moles(d);
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d = this->ss_comps[i].Get_init_moles() +
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addee.Get_ss_comps()[j].Get_init_moles() * extensive;
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this->ss_comps[i].Set_init_moles(d);
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d = this->ss_comps[i].Get_delta() +
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addee.Get_ss_comps()[j].Get_delta() * extensive;
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this->ss_comps[i].Set_delta(d);
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break;
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}
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}
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if (i == this->ss_comps.size())
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{
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cxxSScomp comp = addee.Get_ss_comps()[j];
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comp.multiply(extensive);
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this->Get_ss_comps().push_back(comp);
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}
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}
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}
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void
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cxxSS::multiply(LDBLE extensive)
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{
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size_t i;
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for (i = 0; i < this->ss_comps.size(); i++)
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{
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LDBLE d = this->ss_comps[i].Get_initial_moles() * extensive;
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this->ss_comps[i].Set_initial_moles(d);
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d = this->ss_comps[i].Get_moles() * extensive;
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this->ss_comps[i].Set_moles(d);
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d = this->ss_comps[i].Get_init_moles() * extensive;
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|
this->ss_comps[i].Set_init_moles(d);
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|
d = this->ss_comps[i].Get_delta() * extensive;
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|
this->ss_comps[i].Set_delta(d);
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|
}
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|
}
|
|
cxxSScomp *
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cxxSS::Find(const char * comp_name)
|
|
{
|
|
|
|
for (size_t i = 0; i < this->ss_comps.size(); i++)
|
|
{
|
|
if (ss_comps[i].Get_name() == comp_name)
|
|
return &(ss_comps[i]);
|
|
}
|
|
return NULL;
|
|
}
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|
const std::vector< std::string >::value_type temp_vopts[] = {
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|
std::vector< std::string >::value_type("ss_name"), // 0
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|
std::vector< std::string >::value_type("total_moles"), // 1
|
|
std::vector< std::string >::value_type("a0"), // 2
|
|
std::vector< std::string >::value_type("a1"), // 3
|
|
std::vector< std::string >::value_type("components"), // 4
|
|
std::vector< std::string >::value_type("miscibility"), // 5
|
|
std::vector< std::string >::value_type("spinodal"), // 6
|
|
std::vector< std::string >::value_type("tk"), // 7
|
|
std::vector< std::string >::value_type("xb1"), // 8
|
|
std::vector< std::string >::value_type("xb2"), // 9
|
|
std::vector< std::string >::value_type("ag0"), // 10
|
|
std::vector< std::string >::value_type("ag1"), // 11
|
|
std::vector< std::string >::value_type("component"), // 12
|
|
std::vector< std::string >::value_type("input_case"), //13
|
|
std::vector< std::string >::value_type("p"), //14
|
|
std::vector< std::string >::value_type("ss_in"), //15
|
|
std::vector< std::string >::value_type("totals"), //16
|
|
std::vector< std::string >::value_type("dn") //17
|
|
};
|
|
const std::vector< std::string > cxxSS::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
|