103 lines
3.4 KiB
C++
103 lines
3.4 KiB
C++
#include "gtest/gtest.h"
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#include "cantera/kinetics/importKinetics.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include "cantera/kinetics/GasKinetics.h"
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using namespace Cantera;
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class KineticsFromScratch : public testing::Test
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{
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public:
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KineticsFromScratch()
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: p("../data/kineticsfromscratch.cti")
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, p_ref("../data/kineticsfromscratch.cti")
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{
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std::vector<ThermoPhase*> th;
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th.push_back(&p_ref);
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importKinetics(p_ref.xml(), th, &kin_ref);
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kin.addPhase(p);
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kin.init();
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}
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IdealGasPhase p;
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IdealGasPhase p_ref;
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GasKinetics kin;
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GasKinetics kin_ref;
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//! iRef is the index of the corresponding reaction in the reference mech
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void check_rates(int iRef) {
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ASSERT_EQ((size_t) 1, kin.nReactions());
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std::string X = "O:0.02 H2:0.2 O2:0.7 H:0.03 OH:0.05";
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p.setState_TPX(1200, 5*OneAtm, X);
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p_ref.setState_TPX(1200, 5*OneAtm, X);
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vector_fp k(1), k_ref(kin_ref.nReactions());
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kin.getFwdRateConstants(&k[0]);
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kin_ref.getFwdRateConstants(&k_ref[0]);
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EXPECT_FLOAT_EQ(k_ref[iRef], k[0]);
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kin.getRevRateConstants(&k[0]);
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kin_ref.getRevRateConstants(&k_ref[0]);
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EXPECT_FLOAT_EQ(k_ref[iRef], k[0]);
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}
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};
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TEST_F(KineticsFromScratch, add_elementary_reaction)
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{
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// reaction 0:
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// reaction('O + H2 <=> H + OH', [3.870000e+01, 2.7, 6260.0])
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Composition reac = parseCompString("O:1 H2:1");
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Composition prod = parseCompString("H:1 OH:1");
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Arrhenius rate(3.87e1, 2.7, 6260.0 / GasConst_cal_mol_K);
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shared_ptr<ElementaryReaction> R(new ElementaryReaction(reac, prod, rate));
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kin.addReaction(R);
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kin.finalize();
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check_rates(0);
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}
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TEST_F(KineticsFromScratch, add_three_body_reaction)
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{
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// reaction 1:
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// three_body_reaction('2 O + M <=> O2 + M', [1.200000e+11, -1.0, 0.0],
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// efficiencies='AR:0.83 H2:2.4 H2O:15.4')
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Composition reac = parseCompString("O:2");
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Composition prod = parseCompString("O2:1");
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Arrhenius rate(1.2e11, -1.0, 0.0);
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ThirdBody tbody;
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tbody.efficiencies = parseCompString("AR:0.83 H2:2.4 H2O:15.4");
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shared_ptr<ThirdBodyReaction> R(new ThirdBodyReaction(reac, prod, rate, tbody));
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kin.addReaction(R);
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kin.finalize();
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check_rates(1);
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}
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TEST_F(KineticsFromScratch, add_falloff_reaction)
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{
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// reaction 2:
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// falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)',
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// kf=[7.400000e+10, -0.37, 0.0],
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// kf0=[2.300000e+12, -0.9, -1700.0],
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// efficiencies='AR:0.7 H2:2.0 H2O:6.0',
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// falloff=Troe(A=0.7346, T3=94.0, T1=1756.0, T2=5182.0))
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Composition reac = parseCompString("OH:2");
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Composition prod = parseCompString("H2O2:1");
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Arrhenius high_rate(7.4e10, -0.37, 0.0);
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Arrhenius low_rate(2.3e12, -0.9, -1700.0 / GasConst_cal_mol_K);
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vector_fp falloff_params;
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falloff_params.push_back(0.7346);
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falloff_params.push_back(94.0);
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falloff_params.push_back(1756.0);
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falloff_params.push_back(5182.0);
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ThirdBody tbody;
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tbody.efficiencies = parseCompString("AR:0.7 H2:2.0 H2O:6.0");
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shared_ptr<FalloffReaction> R(new FalloffReaction(reac, prod, low_rate,
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high_rate, tbody, TROE_FALLOFF,
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falloff_params));
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kin.addReaction(R);
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kin.finalize();
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check_rates(2);
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}
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