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9153ef23ab
This phase model is incomplete, has numerous thermodynamic consistency issues as documented in #1321, and has no known non-trivial examples. Resolves #1321
142 lines
4.5 KiB
C++
142 lines
4.5 KiB
C++
#include "gtest/gtest.h"
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#include "cantera/thermo/MaskellSolidSolnPhase.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/thermo/Species.h"
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#include "cantera/thermo/PDSS_ConstVol.h"
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#include "cantera/thermo/ConstCpPoly.h"
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#include "cantera/base/stringUtils.h"
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#include <iostream>
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namespace Cantera
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{
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static const double expected_result_0[9] = {1.2338461937651645e7, 8.0117750485066967e6, 4.9909899513507355e6, 2.4159732793453853e6, 0., -2.415973279345389e6, -4.9909899513507383e6, -8.0117750485066995e6, -1.2338461937651645e7};
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static const double expected_result_5000[9] = { 1.2336254543579847e7, 8.0099571647402933e6, 4.9896777890600581e6, 2.4152804151720102e6, 0., -2.4152804151720135e6, -4.9896777890600609e6, -8.0099571647402961e6, -1.2336254543579847e7 };
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static const double expected_result_minus_5000[9] = { 1.2340671804814456e7, 8.0135951995088588e6, 4.9923039182151733e6, 2.4166671660301457e6, 0., -2.4166671660301457e6, -4.9923039182151733e6, -8.0135951995088588e6, -1.2340671804814456e7};
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class MaskellSolidSolnPhase_Test : public testing::Test
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{
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public:
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MaskellSolidSolnPhase_Test() {
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suppress_deprecation_warnings();
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}
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~MaskellSolidSolnPhase_Test() {
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make_deprecation_warnings_fatal();
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}
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void setup(const std::string & filename)
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{
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test_phase = newThermo(filename);
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}
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void set_r(const double r) {
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vector_fp 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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vector_fp 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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std::shared_ptr<ThermoPhase> test_phase;
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};
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TEST_F(MaskellSolidSolnPhase_Test, construct_from_file)
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{
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EXPECT_THROW(setup("MaskellSolidSolnPhase_nohmix.yaml"), CanteraError);
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setup("MaskellSolidSolnPhase_valid.yaml");
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MaskellSolidSolnPhase* maskell_phase = dynamic_cast<MaskellSolidSolnPhase*>(test_phase.get());
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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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setup("MaskellSolidSolnPhase_valid.yaml");
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test_phase->setState_TP(298., 1.);
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set_r(0.5);
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MaskellSolidSolnPhase* maskell_phase = dynamic_cast<MaskellSolidSolnPhase*>(test_phase.get());
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maskell_phase->set_h_mix(0.);
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check_chemPotentials(expected_result_0);
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maskell_phase->set_h_mix(5000.);
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check_chemPotentials(expected_result_5000);
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maskell_phase->set_h_mix(-5000.);
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check_chemPotentials(expected_result_minus_5000);
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}
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TEST_F(MaskellSolidSolnPhase_Test, partialMolarVolumes)
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{
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setup("MaskellSolidSolnPhase_valid.yaml");
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vector_fp pmv(2);
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test_phase->getPartialMolarVolumes(&pmv[0]);
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EXPECT_EQ(0.005, pmv[0]);
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EXPECT_EQ(0.01, pmv[1]);
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}
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TEST_F(MaskellSolidSolnPhase_Test, standardConcentrations)
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{
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setup("MaskellSolidSolnPhase_valid.yaml");
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EXPECT_DOUBLE_EQ(1.0, test_phase->standardConcentration(0));
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EXPECT_DOUBLE_EQ(1.0, test_phase->standardConcentration(1));
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}
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TEST_F(MaskellSolidSolnPhase_Test, fromScratch) {
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auto sH = make_shared<Species>("H(s)", parseCompString("H:1 He:2"));
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double coeffs1[] = {1.0, 0.0, 0.0, 0.0};
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sH->thermo = make_shared<ConstCpPoly>(250, 800, 1e5, coeffs1);
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auto sHe = make_shared<Species>("He(s)", parseCompString("He:1"));
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double coeffs2[] = {1.0, 1000.0, 0.0, 0.0};
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sHe->thermo = make_shared<ConstCpPoly>(250, 800, 1e5, coeffs2);
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MaskellSolidSolnPhase* p = new MaskellSolidSolnPhase();
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test_phase.reset(p);
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p->addSpecies(sH);
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p->addSpecies(sHe);
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auto ssH = make_unique<PDSS_ConstVol>();
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ssH->setMolarVolume(0.005);
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p->installPDSS(0, std::move(ssH));
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auto ssHe = make_unique<PDSS_ConstVol>();
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ssHe->setMolarVolume(0.01);
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p->installPDSS(1, std::move(ssHe));
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p->set_h_mix(5000);
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p->setProductSpecies("H(s)");
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p->initThermo();
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p->setState_TPX(298, 1, "H(s):0.90 He(s):0.10");
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vector_fp pmv(2);
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p->getPartialMolarVolumes(&pmv[0]);
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EXPECT_EQ(0.005, pmv[0]);
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EXPECT_EQ(0.01, pmv[1]);
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// Compare with XML chem_potentials test
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p->set_h_mix(5000.);
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check_chemPotentials(expected_result_5000);
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p->set_h_mix(-5000.);
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check_chemPotentials(expected_result_minus_5000);
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}
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};
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