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[UnitTests] Call tests from base Reaction in C++
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@ischoegl @speth
ischoegl authored and speth committed Jul 17, 2022
1 parent f8c07e7 commit 5b6c93a
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Showing 2 changed files with 40 additions and 30 deletions.
32 changes: 16 additions & 16 deletions test/kinetics/kineticsFromScratch.cpp
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Expand Up @@ -72,10 +72,10 @@ TEST_F(KineticsFromScratch, add_three_body_reaction)
// efficiencies: {AR: 0.83, H2: 2.4, H2O: 15.4}
Composition reac = parseCompString("O:2");
Composition prod = parseCompString("O2:1");
ArrheniusRate rate(1.2e11, -1.0, 0.0);
ThirdBody tbody;
tbody.efficiencies = parseCompString("AR:0.83 H2:2.4 H2O:15.4");
auto R = make_shared<ThreeBodyReaction>(reac, prod, rate, tbody);
auto rate = make_shared<ArrheniusRate>(1.2e11, -1.0, 0.0);
auto tbody = make_shared<ThirdBody>();
tbody->efficiencies = parseCompString("AR:0.83 H2:2.4 H2O:15.4");
auto R = make_shared<Reaction>(reac, prod, rate, tbody);

kin.addReaction(R);
check_rates(1);
Expand All @@ -85,10 +85,10 @@ TEST_F(KineticsFromScratch, undefined_third_body)
{
Composition reac = parseCompString("O:2");
Composition prod = parseCompString("O2:1");
ArrheniusRate rate(1.2e11, -1.0, 0.0);
ThirdBody tbody;
tbody.efficiencies = parseCompString("H2:0.1 CO2:0.83");
auto R = make_shared<ThreeBodyReaction>(reac, prod, rate, tbody);
auto rate = make_shared<ArrheniusRate>(1.2e11, -1.0, 0.0);
auto tbody = make_shared<ThirdBody>();
tbody->efficiencies = parseCompString("H2:0.1 CO2:0.83");
auto R = make_shared<Reaction>(reac, prod, rate, tbody);

ASSERT_THROW(kin.addReaction(R), CanteraError);
}
Expand All @@ -97,10 +97,10 @@ TEST_F(KineticsFromScratch, skip_undefined_third_body)
{
Composition reac = parseCompString("O:2");
Composition prod = parseCompString("O2:1");
ArrheniusRate rate(1.2e11, -1.0, 0.0);
ThirdBody tbody;
tbody.efficiencies = parseCompString("H2:0.1 CO2:0.83");
auto R = make_shared<ThreeBodyReaction>(reac, prod, rate, tbody);
auto rate = make_shared<ArrheniusRate>(1.2e11, -1.0, 0.0);
auto tbody = make_shared<ThirdBody>();
tbody->efficiencies = parseCompString("H2:0.1 CO2:0.83");
auto R = make_shared<Reaction>(reac, prod, rate, tbody);

kin.skipUndeclaredThirdBodies(true);
kin.addReaction(R);
Expand All @@ -122,10 +122,10 @@ TEST_F(KineticsFromScratch, add_falloff_reaction)
ArrheniusRate high_rate(7.4e10, -0.37, 0.0);
ArrheniusRate low_rate(2.3e12, -0.9, -7112800.0);
vector_fp falloff_params { 0.7346, 94.0, 1756.0, 5182.0 };
TroeRate rate(low_rate, high_rate, falloff_params);
ThirdBody tbody;
tbody.efficiencies = parseCompString("AR:0.7 H2:2.0 H2O:6.0");
auto R = make_shared<FalloffReaction>(reac, prod, rate, tbody);
auto rate = make_shared<TroeRate>(low_rate, high_rate, falloff_params);
auto tbody = make_shared<ThirdBody>();
tbody->efficiencies = parseCompString("AR:0.7 H2:2.0 H2O:6.0");
auto R = make_shared<Reaction>(reac, prod, rate, tbody);
kin.addReaction(R);
check_rates(2);
}
Expand Down
38 changes: 24 additions & 14 deletions test/kinetics/kineticsFromYaml.cpp
View file
Expand Up @@ -34,6 +34,7 @@ TEST(Reaction, ElementaryFromYaml)
" negative-A: true}");

auto R = newReaction(rxn, *(sol->kinetics()));
EXPECT_FALSE(R->usesThirdBody());
EXPECT_EQ(R->reactants.at("NO"), 1);
EXPECT_EQ(R->products.at("N2"), 1);
EXPECT_EQ(R->type(), "reaction");
Expand All @@ -56,6 +57,7 @@ TEST(Reaction, ThreeBodyFromYaml)
" efficiencies: {AR: 0.83, H2O: 5}}");

auto R = newReaction(rxn, *(sol->kinetics()));
EXPECT_TRUE(R->usesThirdBody());
EXPECT_EQ(R->reactants.count("M"), (size_t) 0);
EXPECT_EQ(R->type(), "three-body");
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiencies["H2O"], 5.0);
Expand Down Expand Up @@ -88,9 +90,9 @@ TEST(Reaction, FalloffFromYaml1)
" efficiencies: {AR: 0.625}}");

auto R = newReaction(rxn, *(sol->kinetics()));
auto& FR = dynamic_cast<FalloffReaction&>(*R);
EXPECT_DOUBLE_EQ(FR.thirdBody()->efficiency("AR"), 0.625);
EXPECT_DOUBLE_EQ(FR.thirdBody()->efficiency("N2"), 1.0);
EXPECT_TRUE(R->usesThirdBody());
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiency("AR"), 0.625);
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiency("N2"), 1.0);
const auto rate = std::dynamic_pointer_cast<SriRate>(R->rate());
EXPECT_DOUBLE_EQ(rate->highRate().preExponentialFactor(), 7.91E+10);
EXPECT_DOUBLE_EQ(rate->lowRate().preExponentialFactor(), 6.37E+14);
Expand All @@ -109,9 +111,9 @@ TEST(Reaction, FalloffFromYaml2)
" source: somewhere}");

auto R = newReaction(rxn, *(sol->kinetics()));
auto& FR = dynamic_cast<FalloffReaction&>(*R);
EXPECT_DOUBLE_EQ(FR.thirdBody()->efficiency("N2"), 1.0);
EXPECT_DOUBLE_EQ(FR.thirdBody()->efficiency("H2O"), 0.0);
EXPECT_TRUE(R->usesThirdBody());
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiency("N2"), 1.0);
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiency("H2O"), 0.0);
const auto rate = std::dynamic_pointer_cast<TroeRate>(R->rate());
EXPECT_DOUBLE_EQ(rate->highRate().preExponentialFactor(), 6e11);
EXPECT_DOUBLE_EQ(rate->lowRate().preExponentialFactor(), 1.04e20);
Expand All @@ -137,9 +139,9 @@ TEST(Reaction, FalloffFromYaml3)
" source: ARL-TR-5088}");

auto R = newReaction(rxn, *(sol->kinetics()));
auto& FR = dynamic_cast<FalloffReaction&>(*R);
EXPECT_DOUBLE_EQ(FR.thirdBody()->efficiency("N2"), 1.0);
EXPECT_DOUBLE_EQ(FR.thirdBody()->efficiency("H2O"), 5.0);
EXPECT_TRUE(R->usesThirdBody());
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiency("N2"), 1.0);
EXPECT_DOUBLE_EQ(R->thirdBody()->efficiency("H2O"), 5.0);
const auto rate = std::dynamic_pointer_cast<TsangRate>(R->rate());
EXPECT_DOUBLE_EQ(rate->highRate().preExponentialFactor(), 8.3e17);
EXPECT_DOUBLE_EQ(rate->lowRate().preExponentialFactor(), 3.57e26);
Expand Down Expand Up @@ -183,6 +185,7 @@ TEST(Reaction, PlogFromYaml)
"- {P: 1.01325 MPa, A: 1.680000e+16, b: -0.6, Ea: 14754.0}");

auto R = newReaction(rxn, *(sol->kinetics()));
EXPECT_FALSE(R->usesThirdBody());
const auto& rateMap = std::dynamic_pointer_cast<PlogRate>(R->rate())->getRates();
std::vector<std::pair<double, ArrheniusRate>> rates(rateMap.begin(), rateMap.end());
EXPECT_EQ(rates.size(), (size_t) 4);
Expand Down Expand Up @@ -210,6 +213,7 @@ TEST(Reaction, ChebyshevFromYaml)
" [-1.43220e-01, 7.71110e-02, 1.27080e-02, -6.41540e-04]]\n");

auto R = newReaction(rxn, *(sol->kinetics()));
EXPECT_FALSE(R->usesThirdBody());
EXPECT_EQ(R->reactants.size(), (size_t) 1);
const auto& rate = std::dynamic_pointer_cast<ChebyshevRate>(R->rate());
double T = 1800;
Expand All @@ -231,6 +235,7 @@ TEST(Reaction, BlowersMaselFromYaml)
" negative-A: true}");

auto R = newReaction(rxn, *(sol->kinetics()));
EXPECT_FALSE(R->usesThirdBody());
EXPECT_EQ(R->reactants.at("H2"), 1);
EXPECT_EQ(R->products.at("OH"), 1);

Expand Down Expand Up @@ -264,6 +269,7 @@ TEST(Reaction, TwoTempPlasmaFromYaml)
" rate-constant: [1.523e+27 cm^6/mol^2/s, -1.0, -100 K, 700 K]}");

auto R = newReaction(rxn, *(sol->kinetics()));
EXPECT_FALSE(R->usesThirdBody());
EXPECT_EQ(R->reactants.at("O2"), 2);
EXPECT_EQ(R->reactants.at("E"), 1);
EXPECT_EQ(R->products.at("O2^-"), 1);
Expand Down Expand Up @@ -514,7 +520,7 @@ TEST_F(ReactionToYaml, threeBody)
soln = newSolution("h2o2.yaml", "", "None");
soln->thermo()->setState_TPY(1000, 2e5, "H2:1.0, O2:0.5, O:1e-8, OH:3e-8, H:2e-7");
duplicateReaction(1);
EXPECT_TRUE(std::dynamic_pointer_cast<ThreeBodyReaction>(duplicate));
EXPECT_TRUE(std::dynamic_pointer_cast<ArrheniusRate>(duplicate->rate()));
compareReactions();
}

Expand All @@ -523,7 +529,9 @@ TEST_F(ReactionToYaml, TroeFalloff)
soln = newSolution("h2o2.yaml", "", "None");
soln->thermo()->setState_TPY(1000, 2e5, "H2:1.0, O2:0.5, H2O2:1e-8, OH:3e-8");
duplicateReaction(21);
EXPECT_TRUE(std::dynamic_pointer_cast<FalloffReaction>(duplicate));
auto rate = std::dynamic_pointer_cast<TroeRate>(duplicate->rate());
EXPECT_TRUE(rate);
EXPECT_FALSE(rate->chemicallyActivated());
compareReactions();
}

Expand All @@ -532,7 +540,7 @@ TEST_F(ReactionToYaml, SriFalloff)
soln = newSolution("sri-falloff.yaml");
soln->thermo()->setState_TPY(1000, 2e5, "R1A: 0.1, R1B:0.2, H: 0.2, R2:0.5");
duplicateReaction(0);
EXPECT_TRUE(std::dynamic_pointer_cast<FalloffReaction>(duplicate));
EXPECT_TRUE(std::dynamic_pointer_cast<SriRate>(duplicate->rate()));
compareReactions();
duplicateReaction(1);
compareReactions();
Expand All @@ -543,7 +551,7 @@ TEST_F(ReactionToYaml, TsangFalloff)
soln = newSolution("tsang-falloff.yaml");
soln->thermo()->setState_TPY(1000, 2e5, "NO:1.0, OH:1.0, H:1.0, CN:1.0");
duplicateReaction(0);
EXPECT_TRUE(std::dynamic_pointer_cast<FalloffReaction>(duplicate));
EXPECT_TRUE(std::dynamic_pointer_cast<TsangRate>(duplicate->rate()));
compareReactions();
duplicateReaction(1);
compareReactions();
Expand All @@ -554,7 +562,9 @@ TEST_F(ReactionToYaml, chemicallyActivated)
soln = newSolution("chemically-activated-reaction.yaml");
soln->thermo()->setState_TPY(1000, 2e5, "H2:1.0, ch2o:0.1, ch3:1e-8, oh:3e-6");
duplicateReaction(0);
EXPECT_TRUE(std::dynamic_pointer_cast<FalloffReaction>(duplicate));
auto rate = std::dynamic_pointer_cast<TroeRate>(duplicate->rate());
EXPECT_TRUE(rate);
EXPECT_TRUE(rate->chemicallyActivated());
compareReactions();
}

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