ea3f74eb27
The threshold for printing species is a new, optional parameter to the 'report' function. If any species are excluded, the total number of minor species and their aggregate mass and mole fraction are printed.
243 lines
8.1 KiB
C++
243 lines
8.1 KiB
C++
/*
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* Copyright 2002 California Institute of Technology
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*/
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#include "cantera/IdealGasMix.h"
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#include "cantera/equilibrium.h"
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using namespace std;
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using namespace Cantera;
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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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int numSucc = 0;
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int numFail = 0;
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try {
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int retnSub;
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double T = 500.;
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int solver = -1;
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IdealGasMix g("gri30.xml", "gri30_mix");
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double pres = OneAtm;
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size_t kk = g.nSpecies();
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vector_fp Xmol(kk, 0.0);
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size_t iCH4 = g.speciesIndex("CH4");
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size_t iO2 = g.speciesIndex("O2");
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size_t iN2 = g.speciesIndex("N2");
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/*
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* Do an initial calculation that can be debugged
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* easily
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*/
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Xmol[iCH4] = 0.6;
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Xmol[iO2] = 0.0;
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Xmol[iN2] = 0.4;
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g.setState_TPX(T, pres, DATA_PTR(Xmol));
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try {
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retnSub = equilibrate(g, "TP", solver);
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cout << g.report(true, 0.0);
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if (retnSub != 1) {
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cerr << "ERROR: ChemEquil 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: ChemEquil 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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} catch (CanteraError& err) {
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cout << g.report(true, 0.0);
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: 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: 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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/*
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* Do an initial calculation that can be debugged
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* easily
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*/
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Xmol[iCH4] = 0.0;
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Xmol[iO2] = 0.6;
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Xmol[iN2] = 0.4;
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g.setState_TPX(T, pres, DATA_PTR(Xmol));
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try {
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retnSub = equilibrate(g, "TP", solver);
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cout << g.report(true, 0.0);
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if (retnSub != 1) {
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cerr << "ERROR: ChemEquil 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: ChemEquil 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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} catch (CanteraError& err) {
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cout << g.report(true, 0.0);
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: 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: 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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/*
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* Do an initial calculation that can be debugged
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* easily
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*/
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Xmol[iCH4] = 0.3;
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Xmol[iO2] = 0.3;
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Xmol[iN2] = 0.4;
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T = 2000.;
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pres = OneAtm;
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g.setState_TPX(T, pres, DATA_PTR(Xmol));
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try {
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retnSub = equilibrate(g, "TP", solver);
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cout << g.report(true, 0.0);
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if (retnSub != 1) {
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cerr << "ERROR: ChemEquil 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: ChemEquil 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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} catch (CanteraError& err) {
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cout << g.report(true, 0.0);
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: 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: 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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/*
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* Do an initial calculation that can be debugged
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* easily
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*/
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Xmol[iCH4] = 0.3;
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Xmol[iO2] = 0.3;
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Xmol[iN2] = 0.0;
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T = 2000.;
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pres = 1.0;
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g.setState_TPX(T, pres, DATA_PTR(Xmol));
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try {
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retnSub = equilibrate(g, "TP", solver);
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cout << g.report(true, 0.0);
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if (retnSub != 1) {
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cerr << "ERROR: ChemEquil 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: ChemEquil 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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} catch (CanteraError& err) {
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cout << g.report(true, 0.0);
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: 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: 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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/*
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* OK do the matrix.
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*/
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bool showResults = false;
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for (int iS = 0; iS < 6; iS++) {
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Xmol[iCH4] = iS * 0.6 / 5.0;
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Xmol[iO2] = 1.0 - Xmol[iCH4] - Xmol[iN2];
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for (int iP = 0; iP < 10; iP++) {
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pres = pow(10.0, iP) *1.0E-2;
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for (int iT = 0; iT < 25; iT++) {
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double T = 100. * iT + 300.;
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/*
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* Reset mole fractions to a base state
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*/
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g.setState_TPX(T, pres, DATA_PTR(Xmol));
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retnSub = 0;
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try {
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retnSub = equilibrate(g, "TP", solver);
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if (retnSub != 1) {
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cerr << "ERROR: ChemEquil 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: ChemEquil 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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}
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} catch (CanteraError& err) {
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std::cerr << err.what() << std::endl;
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cerr << "ERROR: 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: 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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}
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if (showResults) {
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cout << g.report(true, 0.0);
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}
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if (retnSub ==1) {
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numSucc++;
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} else {
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numFail++;
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}
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}
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}
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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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