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[Thermo] Make PureFluidPhase configurable without XML

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The 'setSubstance' method allows setting the equation of state to use, which
could only be done before using the 'setParametersFromXML' method.
This commit is contained in:
Ray Speth 2017-02-03 21:56:29 -05:00
parent 62c67e4ad1
commit 86dca05369
3 changed files with 32 additions and 2 deletions
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13
include/cantera/thermo/PureFluidPhase.h
View file

@ -49,6 +49,12 @@ public:
return "PureFluid";
}
//! Set the name of the TPX substance to use for the equation of state. This
//! function should be called before initThermo().
void setSubstance(const std::string& name) {
m_tpx_name = name;
}
virtual doublereal enthalpy_mole() const;
virtual doublereal intEnergy_mole() const;
virtual doublereal entropy_mole() const;
@ -190,10 +196,15 @@ private:
//! Int indicating the type of the fluid
/*!
* The tpx package uses an int to indicate what fluid is being sought.
* The tpx package uses an int to indicate what fluid is being sought. Used
* only if #m_tpx_name is not set.
*/
int m_subflag;
//! Name for this substance used by the TPX package. If this is not set,
//! #m_subflag is used instead.
std::string m_tpx_name;
//! Molecular weight of the substance (kg kmol-1)
doublereal m_mw;

6
src/thermo/PureFluidPhase.cpp
View file

@ -56,7 +56,11 @@ ThermoPhase* PureFluidPhase::duplMyselfAsThermoPhase() const
void PureFluidPhase::initThermo()
{
m_sub.reset(tpx::GetSub(m_subflag));
if (m_tpx_name != "") {
m_sub.reset(tpx::newSubstance(m_tpx_name));
} else {
m_sub.reset(tpx::GetSub(m_subflag));
}
if (!m_sub) {
throw CanteraError("PureFluidPhase::initThermo",
"could not create new substance object.");

15
test/thermo/phaseConstructors.cpp
View file

@ -1,7 +1,9 @@
#include "gtest/gtest.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/FixedChemPotSSTP.h"
#include "cantera/thermo/PureFluidPhase.h"
#include "cantera/thermo/NasaPoly2.h"
#include "cantera/thermo/ShomatePoly.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/base/ctml.h"
#include "cantera/base/stringUtils.h"
@ -184,4 +186,17 @@ TEST_F(ConstructFromScratch, addUndefinedElements)
ASSERT_DOUBLE_EQ(0.5, p.massFraction("CO2"));
}
TEST(PureFluidFromScratch, CarbonDioxide)
{
PureFluidPhase p;
auto sCO2 = make_shared<Species>("CO2", parseCompString("C:1 O:2"));
sCO2->thermo.reset(new ShomatePoly2(200, 6000, 101325, co2_shomate_coeffs));
p.addUndefinedElements();
p.addSpecies(sCO2);
p.setSubstance("carbondioxide");
p.initThermo();
p.setState_Tsat(280, 0.5);
EXPECT_NEAR(p.pressure(), 4160236.987, 1e-2);
}
} // namespace Cantera