32ce311bed
installShomateThermoFromXML now checks that 7 coefficients are supplied in the floatArray and throws if that is not the case. Also update MaskeLLSolidSolnPhase_Test xml files to correctly contain 7 coefficients to not trigger the newly added throw.
107 lines
3.8 KiB
C++
107 lines
3.8 KiB
C++
#include "gtest/gtest.h"
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#include "cantera/thermo/MaskellSolidSolnPhase.h"
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#include "cantera/thermo/SimpleThermo.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include <iostream>
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namespace Cantera
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{
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class MaskellSolidSolnPhase_Test : public testing::Test
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{
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protected:
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ThermoPhase *test_phase;
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public:
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MaskellSolidSolnPhase_Test() : test_phase(NULL) {}
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~MaskellSolidSolnPhase_Test() { delete test_phase; }
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void initializeTestPhaseWithSimpleThermo()
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{
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test_phase = new MaskellSolidSolnPhase();
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test_phase->addElement("A", 1.);
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test_phase->addElement("B", 2.);
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std::vector<double> comp(2);
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comp[0] = 1.;
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comp[1] = 0.;
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test_phase->addSpecies("A", &comp[0], 0., 1.);
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comp[0] = 0.;
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comp[1] = 1.;
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test_phase->addSpecies("B", &comp[0], 0., 1.);
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// Setup simple thermo so that the standard state enthalpy and
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// gibbs free energies are always 0 so that we can just test the
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// additional contribution from the Maskell model
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SimpleThermo * spec_thermo = new SimpleThermo();
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std::vector<double> coeffs(4);
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coeffs[0] = 1;
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coeffs[1] = 0;
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coeffs[2] = 0;
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coeffs[3] = 0;
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spec_thermo->install("A", 0, 0, &coeffs[0], 0., 1000., 1.);
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coeffs[1] = 1000;
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spec_thermo->install("B", 1, 0, &coeffs[0], 0., 1000., 1.);
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test_phase->setSpeciesThermo(spec_thermo);
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test_phase->setState_TP(298., 1.);
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set_r(0.5);
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}
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void initializeTestPhaseWithXML(const std::string & filename)
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{
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test_phase = newPhase(filename.c_str(), "");
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}
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void set_r(const double r) {
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std::vector<double> moleFracs(2);
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moleFracs[0] = r;
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moleFracs[1] = 1-r;
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test_phase->setMoleFractions(&moleFracs[0]);
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}
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void check_chemPotentials(const double expected_result[9])
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{
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std::vector<double> chemPotentials(2);
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for(int i=0; i < 9; ++i)
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{
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const double r = 0.1 * (i+1);
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set_r(r);
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test_phase->getChemPotentials(&chemPotentials[0]);
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EXPECT_NEAR(expected_result[i], chemPotentials[0], 1.e-6);
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EXPECT_NEAR(1000.-expected_result[i], chemPotentials[1], 1.e-6);
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}
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}
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};
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TEST_F(MaskellSolidSolnPhase_Test, construct_from_xml)
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{
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const std::string invalid_file("../data/MaskellSolidSolnPhase_nohmix.xml");
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EXPECT_THROW(initializeTestPhaseWithXML(invalid_file), CanteraError);
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delete test_phase;
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const std::string valid_file("../data/MaskellSolidSolnPhase_valid.xml");
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initializeTestPhaseWithXML(valid_file);
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MaskellSolidSolnPhase * maskell_phase = dynamic_cast<MaskellSolidSolnPhase *>(test_phase);
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EXPECT_TRUE(maskell_phase != NULL);
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}
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TEST_F(MaskellSolidSolnPhase_Test, chem_potentials)
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{
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initializeTestPhaseWithSimpleThermo();
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MaskellSolidSolnPhase * maskell_phase = dynamic_cast<MaskellSolidSolnPhase *>(test_phase);
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maskell_phase->set_h_mix(0.);
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const double expected_result_0[9] = {1.2338461168724738e7, 8.011774549216799e6, 4.990989640314685e6, 2.415973128783114e6, 0., -2.415973128783114e6, -4.99098964031469e6, -8.0117745492168e6, -1.2338461168724738e7};
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check_chemPotentials(expected_result_0);
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maskell_phase->set_h_mix(5000.);
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const double expected_result_5000[9] = { 1.233625377465302e7, 8.00995666545047e6, 4.989677478024063e6, 2.41528026460977e6, 0., -2.415280264609771e6, -4.989677478024068e6, -8.00995666545047e6, -1.233625377465302e7 };
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check_chemPotentials(expected_result_5000);
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maskell_phase->set_h_mix(-5000.);
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const double expected_result_minus_5000[9] = { 1.2340671035887627e7, 8.013594700219031e6, 4.992303607179179e6, 2.4166670154679064e6, 0., -2.4166670154679064e6, -4.9923036071791835e6, -8.013594700219034e6, -1.2340671035887627e7};
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check_chemPotentials(expected_result_minus_5000);
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}
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};
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