3a119381e8
Added a mock input file derived from the initialization code in IonsFromNeutralVPSSTP and PDSS_IonsFromNeutral.
252 lines
7.5 KiB
C++
252 lines
7.5 KiB
C++
#include "gtest/gtest.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/thermo/FixedChemPotSSTP.h"
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#include "cantera/thermo/PureFluidPhase.h"
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#include "cantera/thermo/WaterSSTP.h"
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#include "cantera/thermo/RedlichKwongMFTP.h"
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#include "cantera/thermo/IonsFromNeutralVPSSTP.h"
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#include "cantera/thermo/NasaPoly2.h"
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#include "cantera/thermo/ShomatePoly.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include "cantera/base/ctml.h"
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#include "cantera/base/stringUtils.h"
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#include <fstream>
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#include "thermo_data.h"
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namespace Cantera
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{
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class FixedChemPotSstpConstructorTest : public testing::Test
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{
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};
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TEST_F(FixedChemPotSstpConstructorTest, fromXML)
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{
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std::unique_ptr<ThermoPhase> p(newPhase("../data/LiFixed.xml"));
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ASSERT_EQ((int) p->nSpecies(), 1);
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double mu;
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p->getChemPotentials(&mu);
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ASSERT_DOUBLE_EQ(-2.3e7, mu);
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}
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TEST_F(FixedChemPotSstpConstructorTest, SimpleConstructor)
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{
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FixedChemPotSSTP p("Li", -2.3e7);
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ASSERT_EQ((int) p.nSpecies(), 1);
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double mu;
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p.getChemPotentials(&mu);
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ASSERT_DOUBLE_EQ(-2.3e7, mu);
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}
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TEST(IonsFromNeutralConstructor, fromXML)
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{
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std::unique_ptr<ThermoPhase> p(newPhase("../data/mock_ion.xml",
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"mock_ion_phase"));
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ASSERT_EQ((int) p->nSpecies(), 2);
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vector_fp mu(p->nSpecies());
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p->getPartialMolarEnthalpies(mu.data());
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}
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#ifndef HAS_NO_PYTHON // skip these tests if the Python converter is unavailable
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class CtiConversionTest : public testing::Test
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{
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public:
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CtiConversionTest() {
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appdelete();
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}
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std::unique_ptr<ThermoPhase> p1;
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std::unique_ptr<ThermoPhase> p2;
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void compare()
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{
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ASSERT_EQ(p1->nSpecies(), p2->nSpecies());
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for (size_t i = 0; i < p1->nSpecies(); i++) {
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ASSERT_EQ(p1->speciesName(i), p2->speciesName(i));
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ASSERT_EQ(p1->molecularWeight(i), p2->molecularWeight(i));
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}
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}
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};
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TEST_F(CtiConversionTest, ExplicitConversion) {
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p1.reset(newPhase("../data/air-no-reactions.xml"));
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ct2ctml("../data/air-no-reactions.cti");
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p2.reset(newPhase("air-no-reactions.xml", ""));
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compare();
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}
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TEST_F(CtiConversionTest, ImplicitConversion) {
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p1.reset(newPhase("../data/air-no-reactions.xml"));
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p2.reset(newPhase("../data/air-no-reactions.cti"));
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compare();
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}
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class ChemkinConversionTest : public testing::Test {
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public:
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void copyInputFile(const std::string& name) {
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std::string in_name = "../data/" + name;
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std::ifstream source(in_name, std::ios::binary);
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std::ofstream dest(name, std::ios::binary);
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dest << source.rdbuf();
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}
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};
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TEST_F(ChemkinConversionTest, ValidConversion) {
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copyInputFile("pdep-test.inp");
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ck2cti("pdep-test.inp");
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std::unique_ptr<ThermoPhase> p(newPhase("pdep-test.cti"));
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ASSERT_GT(p->temperature(), 0.0);
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}
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TEST_F(ChemkinConversionTest, MissingInputFile) {
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ASSERT_THROW(ck2cti("nonexistent-file.inp"),
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CanteraError);
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}
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TEST_F(ChemkinConversionTest, FailedConversion) {
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copyInputFile("h2o2_missingThermo.inp");
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ASSERT_THROW(ck2cti("h2o2_missingThermo.inp"),
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CanteraError);
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}
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#endif
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class ConstructFromScratch : public testing::Test
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{
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public:
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ConstructFromScratch()
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: sH2O(new Species("H2O", parseCompString("H:2 O:1")))
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, sH2(new Species("H2", parseCompString("H:2")))
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, sO2(new Species("O2", parseCompString("O:2")))
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, sOH(new Species("OH", parseCompString("H:1 O:1")))
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, sCO(new Species("CO", parseCompString("C:1 O:1")))
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, sCO2(new Species("CO2", parseCompString("C:1 O:2")))
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{
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sH2O->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs));
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sH2->thermo.reset(new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs));
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sO2->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs));
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sOH->thermo.reset(new NasaPoly2(200, 3500, 101325, oh_nasa_coeffs));
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sCO->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs));
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sCO2->thermo.reset(new ShomatePoly2(200, 3500, 101325, co2_shomate_coeffs));
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}
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shared_ptr<Species> sH2O, sH2, sO2, sOH, sCO, sCO2;
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};
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TEST_F(ConstructFromScratch, AddElements)
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{
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IdealGasPhase p;
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p.addElement("H");
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p.addElement("O");
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ASSERT_EQ((size_t) 2, p.nElements());
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ASSERT_EQ("H", p.elementName(0));
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ASSERT_EQ((size_t) 1, p.elementIndex("O"));
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}
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TEST_F(ConstructFromScratch, AddSpeciesDefaultBehavior)
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{
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IdealGasPhase p;
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p.addElement("H");
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p.addElement("O");
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p.addSpecies(sH2O);
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p.addSpecies(sH2);
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ASSERT_EQ((size_t) 2, p.nSpecies());
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p.addSpecies(sO2);
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p.addSpecies(sOH);
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ASSERT_EQ((size_t) 4, p.nSpecies());
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ASSERT_EQ("H2", p.speciesName(1));
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ASSERT_EQ(2, p.nAtoms(2, 1)); // O in O2
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ASSERT_EQ(2, p.nAtoms(0, 0)); // H in H2O
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ASSERT_THROW(p.addSpecies(sCO), CanteraError);
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}
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TEST_F(ConstructFromScratch, ignoreUndefinedElements)
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{
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IdealGasPhase p;
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p.addElement("H");
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p.addElement("O");
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p.ignoreUndefinedElements();
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p.addSpecies(sO2);
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p.addSpecies(sOH);
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ASSERT_EQ((size_t) 2, p.nSpecies());
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p.addSpecies(sCO);
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p.addSpecies(sCO2);
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ASSERT_EQ((size_t) 2, p.nSpecies());
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ASSERT_EQ((size_t) 2, p.nElements());
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ASSERT_EQ(npos, p.speciesIndex("CO2"));
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}
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TEST_F(ConstructFromScratch, addUndefinedElements)
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{
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IdealGasPhase p;
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p.addElement("H");
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p.addElement("O");
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p.addUndefinedElements();
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p.addSpecies(sH2);
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p.addSpecies(sOH);
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ASSERT_EQ((size_t) 2, p.nSpecies());
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ASSERT_EQ((size_t) 2, p.nElements());
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p.addSpecies(sCO);
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p.addSpecies(sCO2);
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ASSERT_EQ((size_t) 4, p.nSpecies());
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ASSERT_EQ((size_t) 3, p.nElements());
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ASSERT_EQ((size_t) 1, p.nAtoms(p.speciesIndex("CO2"), p.elementIndex("C")));
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ASSERT_EQ((size_t) 2, p.nAtoms(p.speciesIndex("co2"), p.elementIndex("O")));
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p.setMassFractionsByName("H2:0.5, CO2:0.5");
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ASSERT_DOUBLE_EQ(0.5, p.massFraction("CO2"));
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}
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TEST_F(ConstructFromScratch, RedlichKwongMFTP)
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{
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RedlichKwongMFTP p;
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p.addUndefinedElements();
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p.addSpecies(sCO2);
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p.addSpecies(sH2O);
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p.addSpecies(sH2);
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double fa = toSI("bar-cm6/mol2");
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double fb = toSI("cm3/mol");
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p.setBinaryCoeffs("H2", "H2O", 4 * fa, 40 * fa);
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p.setSpeciesCoeffs("CO2", 7.54e7 * fa, -4.13e4 * fa, 27.80 * fb);
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p.setBinaryCoeffs("CO2", "H2O", 7.897e7 * fa, 0.0);
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p.setSpeciesCoeffs("H2O", 1.7458e8 * fa, -8e4 * fa, 18.18 * fb);
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p.setSpeciesCoeffs("H2", 30e7 * fa, -330e4 * fa, 31 * fb);
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p.initThermo();
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p.setMoleFractionsByName("CO2:0.9998, H2O:0.0002");
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p.setState_TP(300, 200 * OneAtm);
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EXPECT_NEAR(p.pressure(), 200 * OneAtm, 1e-5);
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// Arbitrary regression test values
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EXPECT_NEAR(p.density(), 892.421, 2e-3);
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EXPECT_NEAR(p.enthalpy_mole(), -404848642.3797, 1e-3);
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}
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TEST(PureFluidFromScratch, CarbonDioxide)
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{
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PureFluidPhase p;
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auto sCO2 = make_shared<Species>("CO2", parseCompString("C:1 O:2"));
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sCO2->thermo.reset(new ShomatePoly2(200, 6000, 101325, co2_shomate_coeffs));
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p.addUndefinedElements();
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p.addSpecies(sCO2);
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p.setSubstance("carbondioxide");
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p.initThermo();
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p.setState_Tsat(280, 0.5);
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EXPECT_NEAR(p.pressure(), 4160236.987, 1e-2);
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}
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TEST(WaterSSTP, fromScratch)
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{
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WaterSSTP water;
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auto sH2O = make_shared<Species>("H2O", parseCompString("H:2 O:1"));
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sH2O->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs)); // unused
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water.addUndefinedElements();
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water.addSpecies(sH2O);
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water.initThermo();
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water.setState_TP(298.15, 1e5);
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EXPECT_NEAR(water.enthalpy_mole() / 1e6, -285.83, 2e-2);
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}
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} // namespace Cantera
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