#include "gtest/gtest.h" #include "cantera/thermo/ThermoFactory.h" #include "cantera/thermo/PDSSFactory.h" #include "cantera/thermo/FixedChemPotSSTP.h" #include "cantera/thermo/PureFluidPhase.h" #include "cantera/thermo/WaterSSTP.h" #include "cantera/thermo/RedlichKwongMFTP.h" #include "cantera/thermo/IonsFromNeutralVPSSTP.h" #include "cantera/thermo/IdealSolnGasVPSS.h" #include "cantera/thermo/NasaPoly2.h" #include "cantera/thermo/ShomatePoly.h" #include "cantera/thermo/IdealGasPhase.h" #include "cantera/base/ctml.h" #include "cantera/base/stringUtils.h" #include #include "thermo_data.h" namespace Cantera { class FixedChemPotSstpConstructorTest : public testing::Test { }; TEST_F(FixedChemPotSstpConstructorTest, fromXML) { std::unique_ptr p(newPhase("../data/LiFixed.xml")); ASSERT_EQ((int) p->nSpecies(), 1); double mu; p->getChemPotentials(&mu); ASSERT_DOUBLE_EQ(-2.3e7, mu); } TEST_F(FixedChemPotSstpConstructorTest, SimpleConstructor) { FixedChemPotSSTP p("Li", -2.3e7); ASSERT_EQ((int) p.nSpecies(), 1); double mu; p.getChemPotentials(&mu); ASSERT_DOUBLE_EQ(-2.3e7, mu); } TEST(IonsFromNeutralConstructor, fromXML) { std::unique_ptr p(newPhase("../data/mock_ion.xml", "mock_ion_phase")); ASSERT_EQ((int) p->nSpecies(), 2); vector_fp mu(p->nSpecies()); p->getPartialMolarEnthalpies(mu.data()); } #ifndef HAS_NO_PYTHON // skip these tests if the Python converter is unavailable class CtiConversionTest : public testing::Test { public: CtiConversionTest() { appdelete(); } std::unique_ptr p1; std::unique_ptr 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.reset(newPhase("../data/air-no-reactions.xml")); ct2ctml("../data/air-no-reactions.cti"); p2.reset(newPhase("air-no-reactions.xml", "")); compare(); } TEST_F(CtiConversionTest, ImplicitConversion) { p1.reset(newPhase("../data/air-no-reactions.xml")); p2.reset(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, std::ios::binary); std::ofstream dest(name, std::ios::binary); dest << source.rdbuf(); } }; TEST_F(ChemkinConversionTest, ValidConversion) { copyInputFile("pdep-test.inp"); ck2cti("pdep-test.inp"); std::unique_ptr p(newPhase("pdep-test.cti")); ASSERT_GT(p->temperature(), 0.0); } TEST_F(ChemkinConversionTest, MissingInputFile) { ASSERT_THROW(ck2cti("nonexistent-file.inp"), CanteraError); } TEST_F(ChemkinConversionTest, FailedConversion) { copyInputFile("h2o2_missingThermo.inp"); ASSERT_THROW(ck2cti("h2o2_missingThermo.inp"), CanteraError); } #endif class ConstructFromScratch : public testing::Test { public: ConstructFromScratch() : sH2O(new Species("H2O", parseCompString("H:2 O:1"))) , sH2(new Species("H2", parseCompString("H:2"))) , sO2(new Species("O2", parseCompString("O:2"))) , sOH(new Species("OH", parseCompString("H:1 O:1"))) , sCO(new Species("CO", parseCompString("C:1 O:1"))) , sCO2(new Species("CO2", parseCompString("C:1 O:2"))) { sH2O->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs)); sH2->thermo.reset(new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs)); sO2->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs)); sOH->thermo.reset(new NasaPoly2(200, 3500, 101325, oh_nasa_coeffs)); sCO->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs)); sCO2->thermo.reset(new ShomatePoly2(200, 3500, 101325, co2_shomate_coeffs)); } shared_ptr sH2O, sH2, sO2, sOH, sCO, sCO2; }; 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")); } TEST_F(ConstructFromScratch, AddSpeciesDefaultBehavior) { IdealGasPhase p; 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); } 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")); } TEST_F(ConstructFromScratch, addUndefinedElements) { IdealGasPhase p; p.addElement("H"); p.addElement("O"); p.addUndefinedElements(); 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, RedlichKwongMFTP) { RedlichKwongMFTP p; p.addUndefinedElements(); p.addSpecies(sCO2); p.addSpecies(sH2O); p.addSpecies(sH2); double fa = toSI("bar-cm6/mol2"); double fb = toSI("cm3/mol"); p.setBinaryCoeffs("H2", "H2O", 4 * fa, 40 * fa); p.setSpeciesCoeffs("CO2", 7.54e7 * fa, -4.13e4 * fa, 27.80 * fb); p.setBinaryCoeffs("CO2", "H2O", 7.897e7 * fa, 0.0); p.setSpeciesCoeffs("H2O", 1.7458e8 * fa, -8e4 * fa, 18.18 * fb); p.setSpeciesCoeffs("H2", 30e7 * fa, -330e4 * fa, 31 * fb); p.initThermo(); p.setMoleFractionsByName("CO2:0.9998, H2O:0.0002"); p.setState_TP(300, 200 * OneAtm); EXPECT_NEAR(p.pressure(), 200 * OneAtm, 1e-5); // Arbitrary regression test values EXPECT_NEAR(p.density(), 892.421, 2e-3); EXPECT_NEAR(p.enthalpy_mole(), -404848642.3797, 1e-3); } TEST_F(ConstructFromScratch, IdealSolnGasVPSS_gas) { IdealSolnGasVPSS p; p.addUndefinedElements(); p.addSpecies(sH2O); p.addSpecies(sH2); p.addSpecies(sO2); std::unique_ptr pH2O(newPDSS("ideal-gas")); std::unique_ptr pH2(newPDSS("ideal-gas")); std::unique_ptr pO2(newPDSS("ideal-gas")); p.installPDSS(0, std::move(pH2O)); p.installPDSS(1, std::move(pH2)); p.installPDSS(2, std::move(pO2)); p.setGasMode(); EXPECT_THROW(p.setStandardConcentrationModel("unity"), CanteraError); p.initThermo(); p.setState_TPX(400, 5*OneAtm, "H2:0.01, O2:0.99"); p.equilibrate("HP"); EXPECT_NEAR(p.temperature(), 479.929, 1e-3); // based on h2o2.cti EXPECT_NEAR(p.moleFraction("H2O"), 0.01, 1e-4); EXPECT_NEAR(p.moleFraction("H2"), 0.0, 1e-4); } TEST(PureFluidFromScratch, CarbonDioxide) { PureFluidPhase p; auto sCO2 = make_shared("CO2", parseCompString("C:1 O:2")); sCO2->thermo.reset(new ShomatePoly2(200, 6000, 101325, co2_shomate_coeffs)); p.addUndefinedElements(); p.addSpecies(sCO2); p.setSubstance("carbondioxide"); p.initThermo(); p.setState_Tsat(280, 0.5); EXPECT_NEAR(p.pressure(), 4160236.987, 1e-2); } TEST(WaterSSTP, fromScratch) { WaterSSTP water; auto sH2O = make_shared("H2O", parseCompString("H:2 O:1")); sH2O->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs)); // unused water.addUndefinedElements(); water.addSpecies(sH2O); water.initThermo(); water.setState_TP(298.15, 1e5); EXPECT_NEAR(water.enthalpy_mole() / 1e6, -285.83, 2e-2); } } // namespace Cantera