TEST_F(ConstructFromScratch, AddElements)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
ASSERT_EQ((size_t) 2, p.nElements());
ASSERT_EQ("H", p.elementName(0));
ASSERT_EQ((size_t) 1, p.elementIndex("O"));
}
int DLL_EXPORT flow_new(int type, int iph, int np) {
IdealGasPhase* ph = (IdealGasPhase*)_thermo(iph);
StFlow* x;
try {
switch (type) {
case 0:
x = new AxiStagnFlow(ph, ph->nSpecies(), np); break;
case 1:
x = new OneDFlow(ph, ph->nSpecies(), np); break;
default:
return -2;
}
return Cabinet<StFlow>::cabinet()->add(x);
}
catch (CanteraError) { return -1; }
}
//! iRef is the index of the corresponding reaction in the reference mech
void check_rates(int iRef) {
ASSERT_EQ((size_t) 1, kin.nReactions());
std::string X = "O:0.02 H2:0.2 O2:0.5 H:0.03 OH:0.05 H2O:0.1 HO2:0.01";
p.setState_TPX(1200, 5*OneAtm, X);
p_ref.setState_TPX(1200, 5*OneAtm, X);
vector_fp k(1), k_ref(kin_ref.nReactions());
kin.getFwdRateConstants(&k[0]);
kin_ref.getFwdRateConstants(&k_ref[0]);
EXPECT_DOUBLE_EQ(k_ref[iRef], k[0]);
kin.getRevRateConstants(&k[0]);
kin_ref.getRevRateConstants(&k_ref[0]);
EXPECT_DOUBLE_EQ(k_ref[iRef], k[0]);
}
TEST_F(ConstructFromScratch, ignoreUndefinedElements)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
p.ignoreUndefinedElements();
p.addSpecies(sO2);
p.addSpecies(sOH);
ASSERT_EQ((size_t) 2, p.nSpecies());
p.addSpecies(sCO);
p.addSpecies(sCO2);
ASSERT_EQ((size_t) 2, p.nSpecies());
ASSERT_EQ((size_t) 2, p.nElements());
ASSERT_EQ(npos, p.speciesIndex("CO2"));
}
void check_rates(size_t N, const std::string& X) {
for (size_t i = 0; i < kin_ref.nReactions(); i++) {
if (i >= N) {
kin_ref.setMultiplier(i, 0);
} else {
kin_ref.setMultiplier(i, 1);
}
}
p.setState_TPX(1200, 5*OneAtm, X);
p_ref.setState_TPX(1200, 5*OneAtm, X);
vector_fp k(kin.nReactions()), k_ref(kin_ref.nReactions());
vector_fp w(kin.nTotalSpecies()), w_ref(kin_ref.nTotalSpecies());
kin.getFwdRateConstants(k.data());
kin_ref.getFwdRateConstants(k_ref.data());
for (size_t i = 0; i < kin.nReactions(); i++) {
EXPECT_DOUBLE_EQ(k_ref[i], k[i]) << "i = " << i << "; N = " << N;
}
kin.getFwdRatesOfProgress(k.data());
kin_ref.getFwdRatesOfProgress(k_ref.data());
for (size_t i = 0; i < kin.nReactions(); i++) {
EXPECT_DOUBLE_EQ(k_ref[i], k[i]) << "i = " << i << "; N = " << N;
}
kin.getRevRateConstants(k.data());
kin_ref.getRevRateConstants(k_ref.data());
for (size_t i = 0; i < kin.nReactions(); i++) {
EXPECT_DOUBLE_EQ(k_ref[i], k[i]) << "i = " << i << "; N = " << N;
}
kin.getRevRatesOfProgress(k.data());
kin_ref.getRevRatesOfProgress(k_ref.data());
for (size_t i = 0; i < kin.nReactions(); i++) {
EXPECT_DOUBLE_EQ(k_ref[i], k[i]) << "i = " << i << "; N = " << N;
}
kin.getCreationRates(w.data());
kin_ref.getCreationRates(w_ref.data());
for (size_t i = 0; i < kin.nTotalSpecies(); i++) {
size_t iref = p_ref.speciesIndex(p.speciesName(i));
EXPECT_DOUBLE_EQ(w_ref[iref], w[i]) << "sp = " << p.speciesName(i) << "; N = " << N;
}
}
int DLL_EXPORT stflow_new(int iph, int ikin, int itr, int itype) {
try {
IdealGasPhase* ph = (IdealGasPhase*)_thermo(iph);
if (itype == 1) {
AxiStagnFlow* x = new AxiStagnFlow(ph, ph->nSpecies(), 2);
x->setKinetics(*_kinetics(ikin));
x->setTransport(*_transport(itr));
return Cabinet<Domain1D>::cabinet()->add(x);
}
else if (itype == 2) {
FreeFlame* x = new FreeFlame(ph, ph->nSpecies(), 2);
x->setKinetics(*_kinetics(ikin));
x->setTransport(*_transport(itr));
return Cabinet<Domain1D>::cabinet()->add(x);
}
else {
return -2;
}
}
catch (CanteraError) { return -1; }
}
//! iRef is the index of the corresponding reaction in the reference mech
void check_rates(int iRef) {
ASSERT_EQ((size_t) 1, kin.nReactions());
std::string X = "H2:0.2 O2:0.5 H2O:0.1 N2:0.2";
std::string Xs = "H(m):0.1 O(m):0.2 OH(m):0.3 (m):0.4";
gas.setState_TPX(1200, 5*OneAtm, X);
gas_ref.setState_TPX(1200, 5*OneAtm, X);
surf.setState_TP(1200, 5*OneAtm);
surf_ref.setState_TP(1200, 5*OneAtm);
surf.setCoveragesByName(Xs);
surf_ref.setCoveragesByName(Xs);
vector_fp k(1), k_ref(kin_ref.nReactions());
kin.getFwdRateConstants(&k[0]);
kin_ref.getFwdRateConstants(&k_ref[0]);
EXPECT_DOUBLE_EQ(k_ref[iRef], k[0]);
kin.getRevRateConstants(&k[0]);
kin_ref.getRevRateConstants(&k_ref[0]);
EXPECT_DOUBLE_EQ(k_ref[iRef], k[0]);
}
TEST_F(ConstructFromScratch, addUndefinedElements)
{
IdealGasPhase p;
p.addElement("H");
p.addElement("O");
p.addUndefinedElements(); // default behavior
p.addSpecies(sH2);
p.addSpecies(sOH);
ASSERT_EQ((size_t) 2, p.nSpecies());
ASSERT_EQ((size_t) 2, p.nElements());
p.addSpecies(sCO);
p.addSpecies(sCO2);
ASSERT_EQ((size_t) 4, p.nSpecies());
ASSERT_EQ((size_t) 3, p.nElements());
ASSERT_EQ((size_t) 1, p.nAtoms(p.speciesIndex("CO2"), p.elementIndex("C")));
ASSERT_EQ((size_t) 2, p.nAtoms(p.speciesIndex("co2"), p.elementIndex("O")));
p.setMassFractionsByName("H2:0.5, CO2:0.5");
ASSERT_DOUBLE_EQ(0.5, p.massFraction("CO2"));
}
TEST_F(ConstructFromScratch, throwUndefindElements)
{
IdealGasPhase p;
p.throwUndefinedElements();
p.addElement("H");
p.addElement("O");
p.addSpecies(sH2O);
p.addSpecies(sH2);
ASSERT_EQ((size_t) 2, p.nSpecies());
p.addSpecies(sO2);
p.addSpecies(sOH);
ASSERT_EQ((size_t) 4, p.nSpecies());
ASSERT_EQ("H2", p.speciesName(1));
ASSERT_EQ(2, p.nAtoms(2, 1)); // O in O2
ASSERT_EQ(2, p.nAtoms(0, 0)); // H in H2O
ASSERT_THROW(p.addSpecies(sCO), CanteraError);
}
int main(int argc, char** argv)
{
#ifdef _MSC_VER
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
#ifdef DEBUG_CHEMEQUIL
ChemEquil_print_lvl = 0;
#endif
try {
suppress_deprecation_warnings();
IdealGasPhase* gas = new IdealGasMix("air_below6000K.xml","air_below6000K");
vector_fp IndVar2(6, 0.0);
IndVar2[0] = 1.5E5;
IndVar2[1] = 3.0E5;
IndVar2[2] = 9.0E5;
IndVar2[3] = 2.7E6;
IndVar2[4] = 6.7E6;
IndVar2[5] = 1.0E7;
vector_fp IndVar1(7, 0.0);
IndVar1[0] = 1.0E-8;
IndVar1[1] = 1.0E-7;
IndVar1[2] = 1.0E-6;
IndVar1[3] = 1.0E-5;
IndVar1[4] = 1.0E-4;
IndVar1[5] = 1.0E-3;
IndVar1[6] = 1.0E-2;
int nj = 6;
int ni = 7;
FILE* FF = fopen("table.csv","w");
size_t kk = gas->nSpecies();
std::vector<double> Xmol(kk, 0.0);
const std::vector<string> &snames = gas->speciesNames();
fprintf(FF,"Temperature, Pressure,");
for (size_t k = 0; k < kk; k++) {
fprintf(FF, "%11s", snames[k].c_str());
if (k < kk-1) {
fprintf(FF,",");
}
}
fprintf(FF,"\n");
for (int j=0; j<nj; j++) {
for (int i=0; i<ni; i++) {
double offset = -301471.39;
gas->setState_UV(IndVar2[j]+offset,1.0/IndVar1[i]);
double tkelvin = gas->temperature();
double pres = gas->pressure();
printf("Initial T = %g, pres = %g atm\n", tkelvin, pres/OneAtm);
equilibrate(*gas,"UV", 0, 1e-12);
tkelvin = gas->temperature();
pres = gas->pressure();
printf("Final T = %g, pres = %g atm\n", tkelvin, pres/OneAtm);
cout << "enthalpy = " << gas->enthalpy_mass() << endl;
cout << "entropy = " << gas->entropy_mass() << endl;
cout << "Gibbs function = " << gas->gibbs_mass() << endl;
cout << "heat capacity c_p = " << gas->cp_mass() << endl;
cout << "heat capacity c_v = " << gas->cv_mass() << endl << endl;
gas->getMoleFractions(DATA_PTR(Xmol));
fprintf(FF,"%10.4g, %10.4g,", tkelvin, pres);
for (size_t k = 0; k < kk; k++) {
if (fabs(Xmol[k]) < 1.0E-130) {
fprintf(FF," %10.4g", 0.0);
} else {
fprintf(FF," %10.4g", Xmol[k]);
}
if (k < kk-1) {
fprintf(FF,",");
}
}
fprintf(FF,"\n");
}
}
delete gas;
fclose(FF);
}
catch (CanteraError& err) {
std::cout << err.what() << std::endl;
return -1;
}
return 0;
}
int main(int argc, char **argv) {
#ifdef DEBUG_CHEMEQUIL
ChemEquil_print_lvl = 0;
#endif
try {
IdealGasPhase* gas = new IdealGasMix("air_below6000K.xml","air_below6000K");
vector_fp IndVar2(6, 0.0);
IndVar2[0] = 1.5E5;
IndVar2[1] = 3.0E5;
IndVar2[2] = 9.0E5;
IndVar2[3] = 2.7E6;
IndVar2[4] = 6.7E6;
IndVar2[5] = 1.0E7;
vector_fp IndVar1(7, 0.0);
IndVar1[0] = 1.0E-8;
IndVar1[1] = 1.0E-7;
IndVar1[2] = 1.0E-6;
IndVar1[3] = 1.0E-5;
IndVar1[4] = 1.0E-4;
IndVar1[5] = 1.0E-3;
IndVar1[6] = 1.0E-2;
int nj = 6;
int ni = 7;
FILE *FF = fopen("table.csv","w");
int kk = gas->nSpecies();
std::vector<double> Xmol(kk, 0.0);
const std::vector<string> &snames = gas->speciesNames();
fprintf(FF,"Temperature, Pressure,");
for (int k = 0; k < kk; k++) {
fprintf(FF, "%11s", snames[k].c_str());
if (k < kk-1) {
fprintf(FF,",");
}
}
fprintf(FF,"\n");
for (int j=0; j<nj; j++) {
for (int i=0; i<ni; i++) {
double offset = -301471.39;
gas->setState_UV(IndVar2[j]+offset,1.0/IndVar1[i]);
double tkelvin = gas->temperature();
double pres = gas->pressure();
printf("Initial T = %g, pres = %g atm \n", tkelvin, pres/OneAtm);
beginLogGroup("topEquil", -1);
equilibrate(*gas,"UV", -1);
endLogGroup("topEquil");
cout << report(*gas) << endl;
tkelvin = gas->temperature();
pres = gas->pressure();
printf("Final T = %g, pres = %g atm\n", tkelvin, pres/OneAtm);
gas->getMoleFractions(DATA_PTR(Xmol));
fprintf(FF,"%10.4g, %10.4g,", tkelvin, pres);
for (int k = 0; k < kk; k++) {
if (fabs(Xmol[k]) < 1.0E-130) {
fprintf(FF," %10.4g", 0.0);
} else {
fprintf(FF," %10.4g", Xmol[k]);
}
if (k < kk-1) {
fprintf(FF,",");
}
}
fprintf(FF,"\n");
}
}
delete gas;
fclose(FF);
}
catch (CanteraError) {
showErrors();
}
return 0;
}