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[Thermo] Allow instantiation of MaskellSolidSolnPhase without XML

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This commit is contained in:
Ray Speth 2017-02-19 17:49:24 -05:00
parent b033d44d3e
commit 31d54c3b11
3 changed files with 69 additions and 18 deletions
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3
include/cantera/thermo/MaskellSolidSolnPhase.h
View file

@ -123,6 +123,9 @@ public:
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
void set_h_mix(const doublereal hmix) { h_mixing = hmix; }
//! Set the product Species. Must be called after species have been added.
void setProductSpecies(const std::string& name);
//@}
private:

28
src/thermo/MaskellSolidSolnPhase.cpp
View file

@ -24,8 +24,8 @@ MaskellSolidSolnPhase::MaskellSolidSolnPhase() :
m_g0_RT(2),
m_s0_R(2),
h_mixing(0.0),
product_species_index(0),
reactant_species_index(1)
product_species_index(-1),
reactant_species_index(-1)
{
}
@ -209,17 +209,9 @@ void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string
}
if (thNode.hasChild("product_species")) {
std::string product_species_name = thNode.child("product_species").value();
product_species_index = static_cast<int>(speciesIndex(product_species_name));
if (product_species_index == -1) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Species " + product_species_name + " not found.");
}
if (product_species_index == 0) {
reactant_species_index = 1;
} else {
reactant_species_index = 0;
}
setProductSpecies(thNode.child("product_species").value());
} else {
setProductSpecies(speciesName(0)); // default
}
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
@ -236,6 +228,16 @@ void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string
VPStandardStateTP::initThermoXML(phaseNode, id_);
}
void MaskellSolidSolnPhase::setProductSpecies(const std::string& name)
{
product_species_index = static_cast<int>(speciesIndex(name));
if (product_species_index == -1) {
throw CanteraError("MaskellSolidSolnPhase::setProductSpecies",
"Species '{}' not found", name);
}
reactant_species_index = (product_species_index == 0) ? 1 : 0;
}
void MaskellSolidSolnPhase::_updateThermo() const
{
assert(m_kk == 2);

56
test/thermo/MaskellSolidSolnPhase_Test.cpp
View file

@ -1,6 +1,9 @@
#include "gtest/gtest.h"
#include "cantera/thermo/MaskellSolidSolnPhase.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/PDSS_ConstVol.h"
#include "cantera/thermo/ConstCpPoly.h"
#include "cantera/base/stringUtils.h"
#include <iostream>
namespace Cantera
@ -8,8 +11,6 @@ namespace Cantera
class MaskellSolidSolnPhase_Test : public testing::Test
{
protected:
std::unique_ptr<ThermoPhase> test_phase;
public:
void initializeTestPhaseWithXML(const std::string & filename)
{
@ -35,6 +36,11 @@ public:
EXPECT_NEAR(1000.+expected_result[i], chemPotentials[1], 1.e-6);
}
}
std::unique_ptr<ThermoPhase> test_phase;
const double expected_result_0[9] = {1.2338461168724738e7, 8.011774549216799e6, 4.990989640314685e6, 2.415973128783114e6, 0., -2.415973128783114e6, -4.99098964031469e6, -8.0117745492168e6, -1.2338461168724738e7};
const double expected_result_5000[9] = { 1.233625377465302e7, 8.00995666545047e6, 4.989677478024063e6, 2.41528026460977e6, 0., -2.415280264609771e6, -4.989677478024068e6, -8.00995666545047e6, -1.233625377465302e7 };
const double expected_result_minus_5000[9] = { 1.2340671035887627e7, 8.013594700219031e6, 4.992303607179179e6, 2.4166670154679064e6, 0., -2.4166670154679064e6, -4.9923036071791835e6, -8.013594700219034e6, -1.2340671035887627e7};
};
TEST_F(MaskellSolidSolnPhase_Test, construct_from_xml)
@ -58,15 +64,12 @@ TEST_F(MaskellSolidSolnPhase_Test, chem_potentials)
MaskellSolidSolnPhase* maskell_phase = dynamic_cast<MaskellSolidSolnPhase*>(test_phase.get());
maskell_phase->set_h_mix(0.);
const double expected_result_0[9] = {1.2338461168724738e7, 8.011774549216799e6, 4.990989640314685e6, 2.415973128783114e6, 0., -2.415973128783114e6, -4.99098964031469e6, -8.0117745492168e6, -1.2338461168724738e7};
check_chemPotentials(expected_result_0);
maskell_phase->set_h_mix(5000.);
const double expected_result_5000[9] = { 1.233625377465302e7, 8.00995666545047e6, 4.989677478024063e6, 2.41528026460977e6, 0., -2.415280264609771e6, -4.989677478024068e6, -8.00995666545047e6, -1.233625377465302e7 };
check_chemPotentials(expected_result_5000);
maskell_phase->set_h_mix(-5000.);
const double expected_result_minus_5000[9] = { 1.2340671035887627e7, 8.013594700219031e6, 4.992303607179179e6, 2.4166670154679064e6, 0., -2.4166670154679064e6, -4.9923036071791835e6, -8.013594700219034e6, -1.2340671035887627e7};
check_chemPotentials(expected_result_minus_5000);
}
@ -137,4 +140,47 @@ TEST_F(MaskellSolidSolnPhase_Test, activityConcentrations)
}
}
TEST_F(MaskellSolidSolnPhase_Test, fromScratch) {
auto sH = make_shared<Species>("H(s)", parseCompString("H:1 He:2"));
double coeffs1[] = {1.0, 0.0, 0.0, 0.0};
sH->thermo.reset(new ConstCpPoly(250, 800, 1e5, coeffs1));
auto sHe = make_shared<Species>("He(s)", parseCompString("He:1"));
double coeffs2[] = {1.0, 1000.0, 0.0, 0.0};
sHe->thermo.reset(new ConstCpPoly(250, 800, 1e5, coeffs2));
MaskellSolidSolnPhase* p = new MaskellSolidSolnPhase();
test_phase.reset(p);
p->addUndefinedElements();
p->addSpecies(sH);
p->addSpecies(sHe);
std::unique_ptr<PDSS_ConstVol> ssH(new PDSS_ConstVol());
ssH->setMolarVolume(0.005);
p->installPDSS(0, std::move(ssH));
std::unique_ptr<PDSS_ConstVol> ssHe(new PDSS_ConstVol());
ssHe->setMolarVolume(0.01);
p->installPDSS(1, std::move(ssHe));
p->set_h_mix(5000);
p->setProductSpecies("H(s)");
p->initThermo();
p->setState_TPX(298, 1, "H(s):0.90 He(s):0.10");
vector_fp pmv(2);
p->getPartialMolarVolumes(&pmv[0]);
EXPECT_EQ(0.005, pmv[0]);
EXPECT_EQ(0.01, pmv[1]);
// Compare with XML chem_potentials test
p->set_h_mix(5000.);
check_chemPotentials(expected_result_5000);
p->set_h_mix(-5000.);
check_chemPotentials(expected_result_minus_5000);
}
};