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cantera/test/transport/transportFromScratch.cpp
Ray Speth 6d22be2a6b Mark unused/untested classes as deprecated 
Deprecated thermo classes: Adsorbate, MetalSHEelectrons, MineralEQ3,
MolarityIonicVPSSTP, PhaseCombo_Interaction

Deprecated kinetics classes: AqueousKinetics

Deprecated transport classes: LTPSpecies, LiquidTranInteraction,
LiquidTransport, LiquidTransportData, LiquidTransportParams, SimpleTransport,
SolidTransport, SolidTransportData, Tortuosity

See #267
2018-02-15 23:50:11 -05:00

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#include "gtest/gtest.h"
#include "cantera/transport/TransportData.h"
#include "cantera/transport/MixTransport.h"
#include "cantera/transport/MultiTransport.h"
#include "cantera/transport/SimpleTransport.h"
#include "cantera/transport/TransportFactory.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/thermo/NasaPoly2.h"
#include "cantera/base/global.h"
#include "cantera/base/stringUtils.h"
#include "../thermo/thermo_data.h"
using namespace Cantera;
class TransportFromScratch : public testing::Test
{
public:
TransportFromScratch()
: sH2(new Species("H2", parseCompString("H:2")))
, sO2(new Species("O2", parseCompString("O:2")))
, sH2O(new Species("H2O", parseCompString("H:2 O:1")))
, tH2(new GasTransportData())
, tO2(new GasTransportData())
, tH2O(new GasTransportData())
{
sH2->thermo.reset(new NasaPoly2(200, 3500, 101325, h2_nasa_coeffs));
sO2->thermo.reset(new NasaPoly2(200, 3500, 101325, o2_nasa_coeffs));
sH2O->thermo.reset(new NasaPoly2(200, 3500, 101325, h2o_nasa_coeffs));
tH2->setCustomaryUnits("linear", 2.92, 38.0, 0.0, 0.79, 280.0);
tO2->setCustomaryUnits("linear", 3.46, 107.40, 0.0, 1.60, 3.80);
tH2O->setCustomaryUnits("nonlinear", 2.60, 572.4, 1.84, 0.0, 4.00);
sH2->transport = tH2;
sO2->transport = tO2;
sH2O->transport = tH2O;
std::string phase_def = "ideal_gas(name='test', elements='O H',"
"species='gri30: H2 O2 H2O')";
XML_Node* fxml = get_XML_from_string(phase_def);
ref.reset(newPhase(*fxml->findByName("phase")));
test.reset(new IdealGasPhase());
test->addElement("O");
test->addElement("H");
test->addSpecies(sH2);
test->addSpecies(sO2);
test->addSpecies(sH2O);
test->initThermo();
ref->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
}
shared_ptr<Species> sH2, sO2, sH2O;
shared_ptr<GasTransportData> tH2, tO2, tH2O;
shared_ptr<ThermoPhase> ref;
shared_ptr<ThermoPhase> test;
};
TEST_F(TransportFromScratch, binaryDiffCoeffs)
{
Transport* trRef = newTransportMgr("Mix", ref.get());
MixTransport trTest;
trTest.init(test.get());
size_t K = ref->nSpecies();
Array2D bdiffRef(3,3);
Array2D bdiffTest(3,3);
ref->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
trRef->getBinaryDiffCoeffs(K, &bdiffRef(0,0));
trTest.getBinaryDiffCoeffs(K, &bdiffTest(0,0));
for (size_t i=0; i < K; i++) {
for (size_t j=0; j < K; j++) {
EXPECT_DOUBLE_EQ(bdiffRef(i,j), bdiffTest(i,j)) << "i = " << i << ", j = " << j;
}
}
}
TEST_F(TransportFromScratch, mixDiffCoeffs)
{
Transport* trRef = newTransportMgr("Mix", ref.get());
MixTransport trTest;
trTest.init(test.get());
size_t K = ref->nSpecies();
vector_fp Dref(3);
vector_fp Dtest(3);
ref->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
trRef->getMixDiffCoeffs(&Dref[0]);
trTest.getMixDiffCoeffs(&Dtest[0]);
for (size_t k=0; k < K; k++) {
EXPECT_DOUBLE_EQ(Dref[k], Dtest[k]) << "k = " << k;
}
}
TEST_F(TransportFromScratch, viscosity)
{
Transport* trRef = newTransportMgr("Mix", ref.get());
MixTransport trTest;
trTest.init(test.get());
for (int i = 0; i < 10; i++) {
double T = 300 + 111*i;
ref->setState_TPX(T, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(T, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
EXPECT_DOUBLE_EQ(trRef->viscosity(), trTest.viscosity()) << "T = " << T;
}
}
TEST_F(TransportFromScratch, thermalConductivityMix)
{
Transport* trRef = newTransportMgr("Mix", ref.get());
MixTransport trTest;
trTest.init(test.get());
for (int i = 0; i < 10; i++) {
double T = 300 + 111*i;
ref->setState_TPX(T, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(T, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
EXPECT_DOUBLE_EQ(trRef->thermalConductivity(),
trTest.thermalConductivity()) << "T = " << T;
}
}
TEST_F(TransportFromScratch, multiDiffCoeffs)
{
Transport* trRef = newTransportMgr("Multi", ref.get());
MultiTransport trTest;
trTest.init(test.get());
size_t K = ref->nSpecies();
Array2D Dref(3,3);
Array2D Dtest(3,3);
ref->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(400, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
trRef->getMultiDiffCoeffs(K, &Dref(0,0));
trTest.getMultiDiffCoeffs(K, &Dtest(0,0));
for (size_t i=0; i < K; i++) {
for (size_t j=0; j < K; j++) {
EXPECT_DOUBLE_EQ(Dref(i,j), Dtest(i,j)) << "i = " << i << ", j = " << j;
}
}
}
TEST_F(TransportFromScratch, thermalConductivityMulti)
{
Transport* trRef = newTransportMgr("Multi", ref.get());
MultiTransport trTest;
trTest.init(test.get());
for (int i = 0; i < 10; i++) {
double T = 300 + 111*i;
ref->setState_TPX(T, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
test->setState_TPX(T, 5e5, "H2:0.5, O2:0.3, H2O:0.2");
EXPECT_DOUBLE_EQ(trRef->thermalConductivity(),
trTest.thermalConductivity()) << "T = " << T;
}
}
class SimpleTransportTest : public testing::Test
{
public:
SimpleTransportTest()
: p(newPhase("HMW_NaCl_pdss.xml", "NaCl_electrolyte"))
{
}
void check_transport(SimpleTransport& tr) {
p->setState_TP(303.13, OneAtm);
size_t N = p->nSpecies();
EXPECT_NEAR(tr.viscosity(), 0.001, 1e-4);
EXPECT_NEAR(tr.thermalConductivity(), 0.58, 1e-3);
vector_fp spvisc(N), Dmix(N), mobilities(N), fluxes1(N), fluxes2(N);
vector_fp gradX(N, 0.0);
gradX[1] = 1.0;
double gradT = 0.0;
double gradV = 1.0;
vector_fp spvisc_ref = {0.001, 0, 0, 0, 0};
vector_fp Dmix_ref = {1e-05, 1e-05, 1e-05, 1e-05, 1e-05};
vector_fp mobilities_ref = {0.000382823, 0.000382823, 0.000382823,
0.000382823, 0.000382823};
vector_fp fluxes1_ref = {0.0102344, -0.0124461, 0.00221167,
2.22987e-14, 2.43291e-10};
vector_fp fluxes2_ref = {-0.0191255, -0.0505223, 0.0696478,
-7.85548e-13, 7.6615e-09};
tr.getSpeciesViscosities(spvisc.data());
tr.getMixDiffCoeffs(Dmix.data());
tr.getMobilities(mobilities.data());
tr.getSpeciesFluxes(1, &gradT, N, gradX.data(), N, fluxes1.data());
gradX[1] = 0.0;
tr.set_Grad_T(&gradT);
tr.set_Grad_V(&gradV);
tr.set_Grad_X(gradX.data());
tr.getSpeciesFluxesExt(N, fluxes2.data());
for (size_t k = 0; k < N; k++) {
EXPECT_NEAR(spvisc[k], spvisc_ref[k], 1e-5);
EXPECT_NEAR(Dmix[k], Dmix_ref[k], 1e-7);
EXPECT_NEAR(mobilities[k], mobilities_ref[k], 1e-9);
EXPECT_NEAR(fluxes1[k], fluxes1_ref[k], 1e-5*std::abs(fluxes1_ref[k]));
EXPECT_NEAR(fluxes2[k], fluxes2_ref[k], 1e-5*std::abs(fluxes2_ref[k]));
}
}
shared_ptr<ThermoPhase> p;
};
TEST_F(SimpleTransportTest, fromScratch)
{
SimpleTransport tr(p.get(), 3);
LiquidTransportParams params;
params.LTData.resize(p->nSpecies());
LTPspecies_Const* ltp = new LTPspecies_Const();
ltp->setName(p->speciesName(0));
ltp->setTransportPropertyType(TP_VISCOSITY);
ltp->setThermo(p.get());
ltp->setCoeff(1.0 * toSI("centipoise"));
params.LTData[0].viscosity = ltp;
ltp = new LTPspecies_Const();
ltp->setName(p->speciesName(0));
ltp->setTransportPropertyType(TP_THERMALCOND);
ltp->setThermo(p.get());
ltp->setCoeff(0.58);
params.LTData[0].thermalCond = ltp;
for (size_t k = 0; k < p->nSpecies(); k++) {
ltp = new LTPspecies_Const();
ltp->setName(p->speciesName(k));
ltp->setTransportPropertyType(TP_DIFFUSIVITY);
ltp->setThermo(p.get());
ltp->setCoeff(1e-5);
params.LTData[k].speciesDiffusivity = ltp;
}
params.thermo = p.get();
tr.initLiquid(params);
tr.setCompositionDependence(LTI_MODEL_SOLVENT);
check_transport(tr);
}
TEST_F(SimpleTransportTest, fromXML)
{
shared_ptr<Transport> tr(newDefaultTransportMgr(p.get()));
check_transport(dynamic_cast<SimpleTransport&>(*tr.get()));
}
int main(int argc, char** argv)
{
printf("Running main() from transportFromScratch.cpp\n");
// Cantera::make_deprecation_warnings_fatal();
testing::InitGoogleTest(&argc, argv);
int result = RUN_ALL_TESTS();
appdelete();
return result;
}
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