c2344377ac
The old version of this test didn't actually check any meaninful results. The ChemEquil and VCS solvers are both able to solve this problem, but the MultiPhase solver currently fails. Also, the BasisOptimize function may fail depending on the order that the elements are specified in the input file.
101 lines
2.8 KiB
C++
101 lines
2.8 KiB
C++
#include "gtest/gtest.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/equil/MultiPhase.h"
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#include "cantera/base/global.h"
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using namespace Cantera;
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class OverconstrainedEquil : public testing::Test
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{
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public:
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OverconstrainedEquil() {}
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void setup(const std::string& elements="H C O N Ar") {
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XML_Node* phase = get_XML_from_string(
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"ideal_gas(elements='" + elements + "', species='gri30: CH C2H2')");
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gas.reset(newPhase(*phase->findByName("phase")));
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gas->setState_TPX(1000, 1e5, "C2H2:0.9, CH:0.1");
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}
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shared_ptr<ThermoPhase> gas;
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};
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TEST_F(OverconstrainedEquil, ChemEquil)
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{
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setup();
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gas->equilibrate("TP", "element_potential");
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EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
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EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
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vector_fp mu(2);
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gas->getChemPotentials(&mu[0]);
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EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
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}
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TEST_F(OverconstrainedEquil, VcsNonideal)
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{
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setup();
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gas->equilibrate("TP", "vcs");
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EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
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EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
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vector_fp mu(2);
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gas->getChemPotentials(&mu[0]);
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EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
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}
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TEST_F(OverconstrainedEquil, DISABLED_MultiphaseEquil)
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{
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setup();
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gas->equilibrate("TP", "gibbs");
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EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
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EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
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vector_fp mu(2);
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gas->getChemPotentials(&mu[0]);
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EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
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}
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TEST_F(OverconstrainedEquil, BasisOptimize)
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{
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setup();
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MultiPhase mphase;
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mphase.addPhase(gas.get(), 10.0);
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mphase.init();
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int usedZeroedSpecies = 0;
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std::vector<size_t> orderVectorSpecies;
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std::vector<size_t> orderVectorElements;
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bool doFormMatrix = true;
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vector_fp formRxnMatrix;
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size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, &mphase,
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orderVectorSpecies, orderVectorElements,
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formRxnMatrix);
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ASSERT_EQ(1, (int) nc);
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}
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TEST_F(OverconstrainedEquil, DISABLED_BasisOptimize2)
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{
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setup("O H C N Ar");
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MultiPhase mphase;
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mphase.addPhase(gas.get(), 10.0);
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mphase.init();
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int usedZeroedSpecies = 0;
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std::vector<size_t> orderVectorSpecies;
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std::vector<size_t> orderVectorElements;
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bool doFormMatrix = true;
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vector_fp formRxnMatrix;
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size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, &mphase,
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orderVectorSpecies, orderVectorElements,
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formRxnMatrix);
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ASSERT_EQ(1, (int) nc);
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}
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int main(int argc, char** argv)
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{
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printf("Running main() from equil_gas.cpp\n");
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testing::InitGoogleTest(&argc, argv);
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int result = RUN_ALL_TESTS();
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appdelete();
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return result;
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}
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