#include "gtest/gtest.h" #include "cantera/thermo/FixedChemPotSSTP.h" #include "cantera/thermo/ThermoFactory.h" #include "cantera/thermo/SpeciesThermoFactory.h" #include "cantera/thermo/speciesThermoTypes.h" #include "cantera/thermo/IdealGasPhase.h" #include "cantera/base/ctml.h" #include namespace Cantera { class FixedChemPotSstpConstructorTest : public testing::Test { }; TEST_F(FixedChemPotSstpConstructorTest, fromXML) { ThermoPhase* p = newPhase("../data/LiFixed.xml"); ASSERT_EQ((int) p->nSpecies(), 1); double mu; p->getChemPotentials(&mu); ASSERT_FLOAT_EQ(-2.3e7, mu); delete p; } TEST_F(FixedChemPotSstpConstructorTest, SimpleConstructor) { FixedChemPotSSTP p("Li", -2.3e7); ASSERT_EQ((int) p.nSpecies(), 1); double mu; p.getChemPotentials(&mu); ASSERT_FLOAT_EQ(-2.3e7, mu); } #ifndef HAS_NO_PYTHON // skip these tests if the Python converter is unavailable class CtiConversionTest : public testing::Test { public: CtiConversionTest() { appdelete(); } ThermoPhase* p1; ThermoPhase* p2; void compare() { ASSERT_EQ(p1->nSpecies(), p2->nSpecies()); for (size_t i = 0; i < p1->nSpecies(); i++) { ASSERT_EQ(p1->speciesName(i), p2->speciesName(i)); ASSERT_EQ(p1->molecularWeight(i), p2->molecularWeight(i)); } } }; TEST_F(CtiConversionTest, ExplicitConversion) { p1 = newPhase("../data/air-no-reactions.xml"); ctml::ct2ctml("../data/air-no-reactions.cti"); p2 = newPhase("air-no-reactions.xml", ""); compare(); } TEST_F(CtiConversionTest, ImplicitConversion) { p1 = newPhase("../data/air-no-reactions.xml"); p2 = newPhase("../data/air-no-reactions.cti"); compare(); } class ChemkinConversionTest : public testing::Test { public: void copyInputFile(const std::string& name) { std::string in_name = "../data/" + name; std::ifstream source(in_name.c_str(), std::ios::binary); std::ofstream dest(name.c_str(), std::ios::binary); dest << source.rdbuf(); } }; TEST_F(ChemkinConversionTest, ValidConversion) { copyInputFile("pdep-test.inp"); ctml::ck2cti("pdep-test.inp"); ThermoPhase* p = newPhase("pdep-test.cti"); ASSERT_GT(p->temperature(), 0.0); } TEST_F(ChemkinConversionTest, MissingInputFile) { ASSERT_THROW(ctml::ck2cti("nonexistent-file.inp"), CanteraError); } TEST_F(ChemkinConversionTest, FailedConversion) { copyInputFile("h2o2_missingThermo.inp"); ASSERT_THROW(ctml::ck2cti("h2o2_missingThermo.inp"), CanteraError); } #endif // 2-region NASA coefficients; Order is significantly different from the // standard NASA format. double h2o_coeffs[] = { 1000.0, -3.029372670E+04, -8.490322080E-01, 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, -3.000429710E+04, 4.966770100E+00, 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, 1.682009920E-14}; double h2o_comp[] = {2.0, 1.0, 0.0}; double h2_coeffs[] = { 1000.0, -9.17935173E+02, 6.83010238E-01, 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.50158922E+02, -3.20502331E+00, 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, -1.79566394E-10, 2.00255376E-14}; double h2_comp[] = {2.0, 0.0, 0.0}; double o2_coeffs[] = { 1000.0, -1.063943560E+03, 3.657675730E+00, 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, -1.088457720E+03, 5.453231290E+00, 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, -2.167177940E-14}; double o2_comp[] = {0.0, 2.0, 0.0}; double oh_coeffs[] = { 1000.0, 3.615080560E+03, -1.039254580E-01, 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, 3.858657000E+03, 4.476696100E+00, 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, 1.174123760E-14}; double oh_comp[] = {1.0, 1.0, 0.0}; // 2-region Shomate coefficients double co2_coeffs[] = { 1200.0, 24.99735, 55.18696, -33.69137, 7.948387, -0.136638, -403.6075, 228.2431, 58.16639, 2.720074, -0.492289, 0.038844, -6.447293, -425.9186, 263.6125}; double co2_comp[] = {0.0, 2.0, 1.0}; class ConstructFromScratch : public testing::Test { public: ConstructFromScratch() { p.addElement("H"); p.addElement("O"); p.addElement("C"); } IdealGasPhase p; }; TEST_F(ConstructFromScratch, AddElements) { ASSERT_EQ(3, p.nElements()); ASSERT_EQ("H", p.elementName(0)); ASSERT_EQ(1, p.elementIndex("O")); } TEST_F(ConstructFromScratch, AddSpeciesNasa) { p.setSpeciesThermo(newSpeciesThermoMgr(NASA)); SpeciesThermo& sp = p.speciesThermo(); p.addUniqueSpecies("H2O", h2o_comp); sp.install("H2O", 0, NASA, h2o_coeffs, 200.0, 3500.0, 101325.0); p.addUniqueSpecies("H2", h2_comp); sp.install("H2", 1, NASA, h2_coeffs, 200.0, 3500.0, 101325.0); ASSERT_EQ(2, p.nSpecies()); p.addUniqueSpecies("O2", o2_comp); sp.install("O2", 2, NASA, o2_coeffs, 200.0, 3500.0, 101325.0); p.addUniqueSpecies("OH", oh_comp); sp.install("OH", 3, NASA, oh_coeffs, 200.0, 3500.0, 101325.0); ASSERT_EQ(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 } } // namespace Cantera