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cantera/test/equil/equil_gas.cpp
Ray Speth 7124385292 [Test] Make deprecation warnings fatal in test suites 
This ensures that deprecated methods aren't being called anywhere in the test
suite, without having to manually scan the test output for warning messages.
2016-04-15 12:04:08 -04:00

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#include "gtest/gtest.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/equil/MultiPhase.h"
#include "cantera/base/global.h"
#include "cantera/base/utilities.h"
using namespace Cantera;
bool double_close(double expected, double actual, double tol)
{
return std::abs(expected-actual) / (std::abs(expected) + tol) < tol;
}
#define EXPECT_CLOSE(a,b,tol) EXPECT_PRED3(double_close, a,b,tol)
class OverconstrainedEquil : public testing::Test
{
public:
OverconstrainedEquil() {}
void setup(const std::string& elements="H C O N Ar") {
XML_Node* phase = get_XML_from_string(
"ideal_gas(elements='" + elements + "', species='gri30: CH C2H2')");
gas.reset(newPhase(*phase->findByName("phase")));
gas->setState_TPX(1000, 1e5, "C2H2:0.9, CH:0.1");
}
shared_ptr<ThermoPhase> gas;
};
TEST_F(OverconstrainedEquil, ChemEquil)
{
setup();
gas->equilibrate("TP", "element_potential");
EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
vector_fp mu(2);
gas->getChemPotentials(&mu[0]);
EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
}
TEST_F(OverconstrainedEquil, VcsNonideal)
{
setup();
gas->equilibrate("TP", "vcs");
EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
vector_fp mu(2);
gas->getChemPotentials(&mu[0]);
EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
}
TEST_F(OverconstrainedEquil, DISABLED_MultiphaseEquil)
{
setup();
gas->equilibrate("TP", "gibbs");
EXPECT_NEAR(gas->moleFraction("C2H2"), 1.0, 1e-10);
EXPECT_NEAR(gas->moleFraction("CH"), 0.0, 1e-10);
vector_fp mu(2);
gas->getChemPotentials(&mu[0]);
EXPECT_NEAR(2*mu[0], mu[1], 1e-7*std::abs(mu[0]));
}
TEST_F(OverconstrainedEquil, BasisOptimize)
{
setup();
MultiPhase mphase;
mphase.addPhase(gas.get(), 10.0);
mphase.init();
int usedZeroedSpecies = 0;
std::vector<size_t> orderVectorSpecies;
std::vector<size_t> orderVectorElements;
bool doFormMatrix = true;
vector_fp formRxnMatrix;
size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, &mphase,
orderVectorSpecies, orderVectorElements,
formRxnMatrix);
ASSERT_EQ(1, (int) nc);
}
TEST_F(OverconstrainedEquil, DISABLED_BasisOptimize2)
{
setup("O H C N Ar");
MultiPhase mphase;
mphase.addPhase(gas.get(), 10.0);
mphase.init();
int usedZeroedSpecies = 0;
std::vector<size_t> orderVectorSpecies;
std::vector<size_t> orderVectorElements;
bool doFormMatrix = true;
vector_fp formRxnMatrix;
size_t nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix, &mphase,
orderVectorSpecies, orderVectorElements,
formRxnMatrix);
ASSERT_EQ(1, (int) nc);
}
class GriEquilibriumTest : public testing::Test
{
public:
GriEquilibriumTest() : gas("gri30.xml", "gri30") {
X.resize(gas.nSpecies());
Yelem.resize(gas.nElements());
};
void save_elemental_mole_fractions() {
for (size_t i = 0; i < gas.nElements(); i++) {
Yelem[i] = gas.elementalMassFraction(i);
}
}
void check(double tol=1e-8) {
for (size_t i = 0; i < gas.nElements(); i++) {
EXPECT_CLOSE(Yelem[i], gas.elementalMassFraction(i), tol);
}
vector_fp mu(gas.nSpecies());
gas.getChemPotentials(&mu[0]);
double mu_C = mu[gas.speciesIndex("C")];
double mu_H = mu[gas.speciesIndex("H")];
double mu_O = mu[gas.speciesIndex("O")];
double mu_N = mu[gas.speciesIndex("N")];
double mu_Ar = mu[gas.speciesIndex("AR")];
gas.getMoleFractions(&X[0]);
for (size_t k = 0; k < gas.nSpecies(); k++) {
if (X[k] < 1e-15) {
continue;
}
shared_ptr<Species> s = gas.species(k);
double muk = mu_C * getValue(s->composition, std::string("C"), 0.0) +
mu_H * getValue(s->composition, std::string("H"), 0.0) +
mu_O * getValue(s->composition, std::string("O"), 0.0) +
mu_N * getValue(s->composition, std::string("N"), 0.0) +
mu_Ar * getValue(s->composition, std::string("AR"), 0.0);
EXPECT_CLOSE(muk, mu[k], 1e-7);
}
}
IdealGasPhase gas;
vector_fp X;
vector_fp Yelem;
};
class GriMatrix : public GriEquilibriumTest
{
public:
void check_TP(double T, double P) {
EXPECT_CLOSE(gas.temperature(), T, 1e-9);
EXPECT_CLOSE(gas.pressure(), P, 1e-9);
check();
}
void check_CH4_N2(const std::string& solver) {
for (int i = 0; i < 5; i++) {
double T = 500 + 300 * i;
gas.setState_TPX(T, OneAtm, "CH4:3, N2:2");
save_elemental_mole_fractions();
gas.equilibrate("TP", solver);
check_TP(T, OneAtm);
}
}
void check_O2_N2(const std::string& solver) {
for (int i = 0; i < 5; i++) {
double T = 500 + 300 * i;
gas.setState_TPX(T, OneAtm, "O2:3, N2:2");
save_elemental_mole_fractions();
gas.equilibrate("TP", solver);
check_TP(T, OneAtm);
}
}
void check_CH4_O2_N2(const std::string& solver) {
for (int i = 0; i < 6; i++) {
double T = 500 + 300 * i;
gas.setState_TPX(T, OneAtm, "CH4:3, O2:3, N2:4");
save_elemental_mole_fractions();
gas.equilibrate("TP", solver);
check_TP(T, OneAtm);
}
}
void check_CH4_O2(const std::string& solver) {
for (int i = 0; i < 5; i++) {
compositionMap comp;
comp["CH4"] = i * 0.6 / 5.0;
comp["O2"] = 1.0 - i * 0.6 / 5.0;
comp["N2"] = 0.2;
for (int j = 0; j < 8; j++) {
double P = std::pow(10.0, j) * 1e-2;
for (int k = 0; k < 10; k++) {
double T = 300 + 250 * k;
gas.setState_TPX(T, P, "CH4:1, O2:1");
save_elemental_mole_fractions();
gas.equilibrate("TP", solver);
check_TP(T, P);
}
}
}
}
};
TEST_F(GriMatrix, ChemEquil_CH4_N2) { check_CH4_N2("element_potential"); }
TEST_F(GriMatrix, ChemEquil_O2_N2) { check_O2_N2("element_potential"); }
TEST_F(GriMatrix, ChemEquil_CH4_O2_N2) { check_CH4_O2_N2("element_potential"); }
TEST_F(GriMatrix, ChemEquil_CH4_O2) { check_CH4_O2("element_potential"); }
TEST_F(GriMatrix, MultiPhase_CH4_N2) { check_CH4_N2("gibbs"); }
TEST_F(GriMatrix, MultiPhase_O2_N2) { check_O2_N2("gibbs"); }
TEST_F(GriMatrix, MultiPhase_CH4_O2_N2) { check_CH4_O2_N2("gibbs"); }
TEST_F(GriMatrix, DISABLED_MultiPhase_CH4_O2) { check_CH4_O2("gibbs"); }
TEST_F(GriMatrix, VcsNonideal_CH4_N2) { check_CH4_N2("vcs"); }
TEST_F(GriMatrix, VcsNonideal_O2_N2) { check_O2_N2("vcs"); }
TEST_F(GriMatrix, VcsNonideal_CH4_O2_N2) { check_CH4_O2_N2("vcs"); }
TEST_F(GriMatrix, VcsNonideal_CH4_O2) { check_CH4_O2("vcs"); }
// Test for equilibrium at property pairs other than T and P, which require
// nested iterations.
class PropertyPairs : public GriEquilibriumTest
{
public:
void check_HP(const std::string& solver) {
gas.setState_TPX(500, 1e5, "CH4:0.3, O2:0.3, N2:0.4");
double h0 = gas.enthalpy_mass();
save_elemental_mole_fractions();
gas.equilibrate("HP", solver);
EXPECT_NEAR(h0, gas.enthalpy_mass(), 1e-3);
EXPECT_NEAR(1e5, gas.pressure(), 1e-3);
check();
}
void check_SP(const std::string& solver) {
gas.setState_TPX(500, 3e5, "CH4:0.3, O2:0.3, N2:0.4");
double s0 = gas.entropy_mass();
save_elemental_mole_fractions();
gas.equilibrate("SP", solver);
EXPECT_NEAR(s0, gas.entropy_mass(), 1e-4);
EXPECT_NEAR(3e5, gas.pressure(), 1e-3);
check();
}
void check_SV(const std::string& solver) {
gas.setState_TPX(500, 3e5, "CH4:0.3, O2:0.3, N2:0.4");
double s0 = gas.entropy_mass();
double rho0 = gas.density();
save_elemental_mole_fractions();
gas.equilibrate("SV", solver);
EXPECT_NEAR(s0, gas.entropy_mass(), 1e-4);
EXPECT_NEAR(rho0, gas.density(), 1e-5);
check();
}
void check_TV(const std::string& solver) {
gas.setState_TPX(500, 3e5, "CH4:0.3, O2:0.3, N2:0.4");
double rho0 = gas.density();
save_elemental_mole_fractions();
gas.equilibrate("TV", solver, 1e-11);
EXPECT_NEAR(rho0, gas.density(), 1e-5);
EXPECT_NEAR(500, gas.temperature(), 1e-4);
// @todo Figure out why looser tolerances are required for MultiPhase
// solver
check(5e-8);
}
void check_UV(const std::string& solver) {
gas.setState_TPX(500, 3e5, "CH4:0.3, O2:0.3, N2:0.4");
double u0 = gas.intEnergy_mass();
double rho0 = gas.density();
save_elemental_mole_fractions();
gas.equilibrate("UV", solver);
EXPECT_NEAR(u0, gas.intEnergy_mass(), 1e-4);
EXPECT_NEAR(rho0, gas.density(), 1e-5);
check();
}
};
TEST_F(PropertyPairs, ChemEquil_HP) { check_HP("element_potential"); }
TEST_F(PropertyPairs, MultiPhase_HP) { check_HP("gibbs"); }
TEST_F(PropertyPairs, VcsNonideal_HP) { check_HP("vcs"); }
TEST_F(PropertyPairs, ChemEquil_SP) { check_SP("element_potential"); }
TEST_F(PropertyPairs, MultiPhase_SP) { check_SP("gibbs"); }
TEST_F(PropertyPairs, VcsNonideal_SP) { check_SP("vcs"); }
TEST_F(PropertyPairs, ChemEquil_SV) { check_SV("element_potential"); }
// TEST_F(PropertyPairs, MultiPhase_SV) { check_SV("gibbs"); } // not implemented
TEST_F(PropertyPairs, VcsNonideal_SV) { check_SV("vcs"); }
TEST_F(PropertyPairs, ChemEquil_TV) { check_TV("element_potential"); }
TEST_F(PropertyPairs, MultiPhase_TV) { check_TV("gibbs"); }
TEST_F(PropertyPairs, VcsNonideal_TV) { check_TV("vcs"); }
TEST_F(PropertyPairs, ChemEquil_UV) { check_UV("element_potential"); }
// TEST_F(PropertyPairs, MultiPhase_UV) { check_UV("gibbs"); } // not implemented
TEST_F(PropertyPairs, VcsNonideal_UV) { check_UV("vcs"); }
int main(int argc, char** argv)
{
printf("Running main() from equil_gas.cpp\n");
testing::InitGoogleTest(&argc, argv);
make_deprecation_warnings_fatal();
int result = RUN_ALL_TESTS();
appdelete();
return result;
}
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