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ff1bded841
0eb2b934 Merge commit '7c05598ee390fee52f2860d8766542a615f08d9d' 7c05598e Squashed 'phreeqcpp/' changes from c81916a..a4886d6 git-subtree-dir: src git-subtree-split: 0eb2b934364f19a7a20439de35f9a9b1d4753c1c
266 lines
6.7 KiB
C++
266 lines
6.7 KiB
C++
// GasComp.cxx: implementation of the cxxGasComp 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 <iostream> // std::cout std::cerr
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#include <cassert> // assert
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#include <algorithm> // std::sort
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#include <float.h>
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#include "Utils.h" // define first
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#include "Phreeqc.h"
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#include "GasComp.h"
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#include "phqalloc.h"
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#include "Dictionary.h"
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#if defined(PHREEQCI_GUI)
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#ifdef _DEBUG
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#define new DEBUG_NEW
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#undef THIS_FILE
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static char THIS_FILE[] = __FILE__;
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#endif
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#endif
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//////////////////////////////////////////////////////////////////////
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// Construction/Destruction
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//////////////////////////////////////////////////////////////////////
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cxxGasComp::cxxGasComp(PHRQ_io *io)
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//
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// default constructor for cxxExchComp
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//
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: PHRQ_base(io)
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{
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p_read = 0.0;
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moles = 0.0;
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initial_moles = 0.0;
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p = 0.0;
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phi = 0.0;
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f = 0.0;
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}
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cxxGasComp::~cxxGasComp()
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{
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}
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void
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cxxGasComp::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(""), 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_oss << indent0 << "# GAS_PHASE_MODIFY candidate identifiers #\n";
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s_oss << indent0 << "-moles " << this->moles << "\n";
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s_oss << indent0 << "# GAS_PHASE_MODIFY candidate identifiers with new_def=true #\n";
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s_oss << indent0 << "-p_read " << this->p_read << "\n";
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s_oss << indent0 << "# GasComp workspace variables #\n";
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s_oss << indent0 << "-initial_moles " << this->initial_moles << "\n";
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s_oss << indent0 << "-p " << this->p << "\n";
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s_oss << indent0 << "-phi " << this->phi << "\n";
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s_oss << indent0 << "-f " << this->f << "\n";
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}
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bool
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cxxGasComp::read_raw(CParser & parser, bool check)
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{
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std::string str;
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int errors = parser.get_input_error();
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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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bool moles_defined(false);
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int opt;
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for (;;)
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{
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opt = parser.get_option(vopts, next_char);
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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 7: // phase_name
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output_msg("-phase_name is obsolete. Define with -component\n");
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break;
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case 1: // name
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output_msg("-name is obsolete. Define with -component\n");
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break;
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case 2: // p_read
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if (!(parser.get_iss() >> this->p_read))
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{
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this->p_read = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for initial partial pressure.",
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PHRQ_io::OT_CONTINUE);
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}
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break;
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case 3: // moles
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if (!(parser.get_iss() >> this->moles))
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{
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this->moles = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for moles.",
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PHRQ_io::OT_CONTINUE);
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}
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moles_defined = true;
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break;
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case 4: // initial_moles
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if (!(parser.get_iss() >> this->initial_moles))
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{
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this->initial_moles = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for initial_moles.",
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PHRQ_io::OT_CONTINUE);
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}
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break;
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case 0: // p
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if (!(parser.get_iss() >> this->p))
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{
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this->p = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for pressure.",
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PHRQ_io::OT_CONTINUE);
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}
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break;
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case 5: // phi
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if (!(parser.get_iss() >> this->phi))
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{
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this->phi = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for phi.",
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PHRQ_io::OT_CONTINUE);
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}
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break;
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case 6: // f
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if (!(parser.get_iss() >> this->f))
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{
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this->f = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for f.",
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PHRQ_io::OT_CONTINUE);
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}
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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 (moles_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Moles not defined for GasComp input.",
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PHRQ_io::OT_CONTINUE);
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}
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}
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return (parser.get_input_error() == errors);
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}
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void
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cxxGasComp::add(const cxxGasComp & addee, LDBLE extensive)
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{
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//LDBLE ext1, ext2;
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if (extensive == 0.0)
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return;
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if (addee.phase_name.size() == 0)
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return;
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double f1, f2;
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double ext1 = this->moles;
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double ext2 = addee.moles * extensive;
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if (ext1 + ext2 != 0)
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{
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f1 = ext1 / (ext1 + ext2);
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f2 = ext2 / (ext1 + ext2);
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}
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else
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{
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f1 = 0.5;
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f2 = 0.5;
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}
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assert(this->phase_name == addee.phase_name);
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this->p_read = this->p_read*f1 + addee.p_read * f2;
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this->moles += addee.moles * extensive;
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this->initial_moles += addee.initial_moles * extensive;
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this->p = this->p * f1 + addee.p * f2;
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this->phi = this->phi * f1 + addee.phi * f2;
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this->f = this->f * f1 + addee.f * f2;
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}
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void
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cxxGasComp::multiply(LDBLE extensive)
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{
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this->p_read *= extensive;
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this->moles *= extensive;
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this->initial_moles *= extensive;
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this->p *= 1.0;
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this->phi *= 1.0;
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this->f *= 1.0;
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}
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void
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cxxGasComp::Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles)
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{
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ints.push_back(dictionary.Find(this->phase_name));
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doubles.push_back(this->moles);
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doubles.push_back(this->p_read);
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doubles.push_back(this->initial_moles);
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doubles.push_back(this->p);
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doubles.push_back(this->phi);
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doubles.push_back(this->f);
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}
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void
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cxxGasComp::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
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std::vector < double >&doubles, int &ii, int &dd)
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{
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this->phase_name = dictionary.GetWords()[ints[ii++]];
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this->moles = doubles[dd++];
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this->p_read = doubles[dd++];
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this->initial_moles = doubles[dd++];
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this->p = doubles[dd++];
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this->phi = doubles[dd++];
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this->f = doubles[dd++];
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}
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const std::vector< std::string >::value_type temp_vopts[] = {
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std::vector< std::string >::value_type("p"), // 0
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std::vector< std::string >::value_type("name"), // 1
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std::vector< std::string >::value_type("p_read"), // 2
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std::vector< std::string >::value_type("moles"), // 3
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std::vector< std::string >::value_type("initial_moles"), // 4
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std::vector< std::string >::value_type("phi"), // 5
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std::vector< std::string >::value_type("f"), // 6
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std::vector< std::string >::value_type("phase_name") // 7
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};
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const std::vector< std::string > cxxGasComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
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