28154d847d
The test output previously included the nondimensional chemical potential for each species. This contains a term equal to log(mole fraction). In some of the cases in this test, there are species with very small mass fractions, below the tolerances of the equilibrium solver, leading to large apparent changes in the chemical potential for species which are present in insignificant amounts. The comparison of the equilibrium mole fractions in this test is retained by using the "table.csv" file.
97 lines
3 KiB
C++
97 lines
3 KiB
C++
#include "cantera/IdealGasMix.h"
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#include "cantera/equilibrium.h"
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#include <cstdio>
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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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#ifdef DEBUG_CHEMEQUIL
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ChemEquil_print_lvl = 0;
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#endif
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try {
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suppress_deprecation_warnings();
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IdealGasPhase* gas = new IdealGasMix("air_below6000K.xml","air_below6000K");
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vector_fp IndVar2(6, 0.0);
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IndVar2[0] = 1.5E5;
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IndVar2[1] = 3.0E5;
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IndVar2[2] = 9.0E5;
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IndVar2[3] = 2.7E6;
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IndVar2[4] = 6.7E6;
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IndVar2[5] = 1.0E7;
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vector_fp IndVar1(7, 0.0);
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IndVar1[0] = 1.0E-8;
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IndVar1[1] = 1.0E-7;
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IndVar1[2] = 1.0E-6;
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IndVar1[3] = 1.0E-5;
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IndVar1[4] = 1.0E-4;
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IndVar1[5] = 1.0E-3;
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IndVar1[6] = 1.0E-2;
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int nj = 6;
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int ni = 7;
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FILE* FF = fopen("table.csv","w");
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size_t kk = gas->nSpecies();
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std::vector<double> Xmol(kk, 0.0);
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const std::vector<string> &snames = gas->speciesNames();
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fprintf(FF,"Temperature, Pressure,");
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for (size_t k = 0; k < kk; k++) {
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fprintf(FF, "%11s", snames[k].c_str());
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if (k < kk-1) {
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fprintf(FF,",");
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}
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}
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fprintf(FF,"\n");
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for (int j=0; j<nj; j++) {
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for (int i=0; i<ni; i++) {
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double offset = -301471.39;
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gas->setState_UV(IndVar2[j]+offset,1.0/IndVar1[i]);
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double tkelvin = gas->temperature();
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double pres = gas->pressure();
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printf("Initial T = %g, pres = %g atm\n", tkelvin, pres/OneAtm);
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beginLogGroup("topEquil", -1);
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equilibrate(*gas,"UV", 0, 1e-12);
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endLogGroup("topEquil");
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tkelvin = gas->temperature();
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pres = gas->pressure();
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printf("Final T = %g, pres = %g atm\n", tkelvin, pres/OneAtm);
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cout << "enthalpy = " << gas->enthalpy_mass() << endl;
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cout << "entropy = " << gas->entropy_mass() << endl;
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cout << "Gibbs function = " << gas->gibbs_mass() << endl;
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cout << "heat capacity c_p = " << gas->cp_mass() << endl;
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cout << "heat capacity c_v = " << gas->cv_mass() << endl << endl;
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gas->getMoleFractions(DATA_PTR(Xmol));
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fprintf(FF,"%10.4g, %10.4g,", tkelvin, pres);
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for (size_t k = 0; k < kk; k++) {
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if (fabs(Xmol[k]) < 1.0E-130) {
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fprintf(FF," %10.4g", 0.0);
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} else {
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fprintf(FF," %10.4g", Xmol[k]);
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}
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if (k < kk-1) {
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fprintf(FF,",");
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}
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}
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fprintf(FF,"\n");
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}
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}
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delete gas;
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fclose(FF);
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}
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catch (CanteraError& err) {
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std::cout << err.what() << std::endl;
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return -1;
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}
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return 0;
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}
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