147 lines
4.3 KiB
C++
147 lines
4.3 KiB
C++
/*
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* Copyright 2002 California Institute of Technology
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*/
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#include "cantera/equil/vcs_MultiPhaseEquil.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include "cantera/thermo/HMWSoln.h"
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#include "cantera/thermo/StoichSubstanceSSTP.h"
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using namespace Cantera;
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using namespace std;
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void printUsage()
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{
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cout << "usage: nacl_equil [-h] [-help_cmdfile] [-d #] [HMW_NaCl.xml] "
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<< endl;
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cout << " -h help" << endl;
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cout << " -d # : level of debug printing" << endl;
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cout << " [HMW_NaCl.xml] - Optionally change the name of the input file " << endl;
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cout << endl;
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cout << endl;
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}
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int main(int argc, char** argv)
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{
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#ifdef _MSC_VER
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_set_output_format(_TWO_DIGIT_EXPONENT);
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#endif
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suppress_deprecation_warnings();
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int numSucc = 0;
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int numFail = 0;
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int printLvl = 1;
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string inputFile = "HMW_NaCl.xml";
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vcs_timing_print_lvl = 0;
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/*
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* Process the command line arguments
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*/
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if (argc > 1) {
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string tok;
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for (int j = 1; j < argc; j++) {
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tok = string(argv[j]);
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if (tok[0] == '-') {
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int nopt = static_cast<int>(tok.size());
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for (int n = 1; n < nopt; n++) {
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if (!strcmp(tok.c_str() + 1, "help_cmdfile")) {
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} else if (tok[n] == 'h') {
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printUsage();
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exit(1);
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} else if (tok[n] == 'd') {
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printLvl = 2;
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int lvl = 2;
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if (j < (argc - 1)) {
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string tokla = string(argv[j+1]);
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if (strlen(tokla.c_str()) > 0) {
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lvl = atoi(tokla.c_str());
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n = nopt - 1;
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j += 1;
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if (lvl >= 0) {
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printLvl = lvl;
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}
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}
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}
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} else {
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printUsage();
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exit(1);
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}
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}
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} else if (inputFile == "HMW_NaCl.xml") {
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inputFile = tok;
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} else {
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printUsage();
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exit(1);
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}
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}
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}
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try {
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int estimateEquil = 0;
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double T = 298.15;
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double pres = OneAtm;
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// Initialize the individual phases
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HMWSoln hmw(inputFile, "");
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size_t kk = hmw.nSpecies();
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vector_fp Xmol(kk, 0.0);
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size_t iH2OL = hmw.speciesIndex("H2O(L)");
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Xmol[iH2OL] = 1.0;
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hmw.setState_TPX(T, pres, DATA_PTR(Xmol));
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ThermoPhase* gas = newPhase("gas.xml");
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kk = gas->nSpecies();
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Xmol.resize(kk, 0.0);
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for (size_t i = 0; i < kk; i++) {
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Xmol[i] = 0.0;
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}
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size_t iN2 = gas->speciesIndex("N2");
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Xmol[iN2] = 1.0;
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gas->setState_TPX(T, pres, DATA_PTR(Xmol));
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StoichSubstanceSSTP ss("NaCl_Solid.xml", "");
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ss.setState_TP(T, pres);
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// Construct the multiphase object
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MultiPhase* mp = new MultiPhase();
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mp->addPhase(&hmw, 2.0);
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mp->addPhase(gas, 4.0);
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mp->addPhase(&ss, 5.0);
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try {
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mp->equilibrate("TP", "vcs", 1e-9, 50000, 100, estimateEquil, printLvl);
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cout << *mp;
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numSucc++;
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} catch (CanteraError& err) {
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cout << *mp;
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: MultiEquil equilibration step failed at "
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<< " T = " << T
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<< " Pres = " << pres
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<< endl;
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cout << "ERROR: MultiEqiul equilibration step failed at "
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<< " T = " << T
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<< " Pres = " << pres
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<< endl;
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exit(-1);
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}
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cout << "NUMBER OF SUCCESSES = " << numSucc << endl;
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cout << "NUMBER OF FAILURES = " << numFail << endl;
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return numFail;
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} catch (CanteraError& err) {
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: program terminating due to unforeseen circumstances." << endl;
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return -1;
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}
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}
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