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[Thermo] Allow instantiation of RedlichKisterVPSSTP without XML

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This commit is contained in:
Ray Speth 2017-02-19 19:16:27 -05:00
parent 31d54c3b11
commit f8ef4a8b2b
3 changed files with 120 additions and 61 deletions
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20
include/cantera/thermo/RedlichKisterVPSSTP.h
View file

@ -357,6 +357,19 @@ public:
virtual void initThermo();
virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);
//! Add a binary species interaction with the specified parameters
/*!
* @param speciesA name of the first species
* @param speciesB name of the second species
* @param excess_enthalpy coefficients of the excess enthalpy polynomial
* @param n_enthalpy number of excess enthalpy polynomial coefficients
* @param excess_entropy coefficients of the excess entropy polynomial
* @param n_entropy number of excess entropy polynomial coefficients
*/
void addBinaryInteraction(const std::string& speciesA, const std::string& speciesB,
const double* excess_enthalpy, size_t n_enthalpy,
const double* excess_entropy, size_t n_entropy);
//! @}
//! @name Derivatives of Thermodynamic Variables needed for Applications
//! @{
@ -381,13 +394,6 @@ private:
*/
void readXMLBinarySpecies(XML_Node& xmlBinarySpecies);
//! Resize internal arrays within the object that depend upon the number
//! of binary Redlich-Kister interaction terms
/*!
* @param num Number of binary Redlich-Kister interaction terms
*/
void resizeNumInteractions(const size_t num);
//! Initialize lengths of local variables after all species have been
//! identified.
void initLengths();

77
src/thermo/RedlichKisterVPSSTP.cpp
View file

@ -493,17 +493,6 @@ void RedlichKisterVPSSTP::getdlnActCoeffdlnN(const size_t ld, doublereal* dlnAct
}
}
void RedlichKisterVPSSTP::resizeNumInteractions(const size_t num)
{
numBinaryInteractions_ = num;
m_pSpecies_A_ij.resize(num, npos);
m_pSpecies_B_ij.resize(num, npos);
m_N_ij.resize(num, npos);
m_HE_m_ij.resize(num);
m_SE_m_ij.resize(num);
dlnActCoeff_dX_.resize(num, num, 0.0);
}
void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
{
std::string xname = xmLBinarySpecies.name();
@ -511,7 +500,6 @@ void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
size_t Npoly = 0;
vector_fp hParams, sParams;
std::string iName = xmLBinarySpecies.attrib("speciesA");
if (iName == "") {
@ -529,50 +517,59 @@ void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
if (iSpecies == npos) {
return;
}
string ispName = speciesName(iSpecies);
if (charge(iSpecies) != 0) {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
if (jSpecies == npos) {
return;
}
std::string jspName = speciesName(jSpecies);
if (charge(jSpecies) != 0) {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "speciesB charge problem");
}
// Ok we have found a valid interaction
numBinaryInteractions_++;
size_t iSpot = numBinaryInteractions_ - 1;
m_pSpecies_A_ij.resize(numBinaryInteractions_);
m_pSpecies_B_ij.resize(numBinaryInteractions_);
m_pSpecies_A_ij[iSpot] = iSpecies;
m_pSpecies_B_ij[iSpot] = jSpecies;
for (size_t iChild = 0; iChild < xmLBinarySpecies.nChildren(); iChild++) {
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
string nodeName = ba::to_lower_copy(xmlChild.name());
// Process the binary species interaction child elements
if (nodeName == "excessenthalpy") {
// Get the string containing all of the values
getFloatArray(xmlChild, hParams, true, "toSI", "excessEnthalpy");
Npoly = std::max(hParams.size(), Npoly);
}
if (nodeName == "excessentropy") {
// Get the string containing all of the values
} else if (nodeName == "excessentropy") {
getFloatArray(xmlChild, sParams, true, "toSI", "excessEntropy");
Npoly = std::max(sParams.size(), Npoly);
}
}
hParams.resize(Npoly, 0.0);
sParams.resize(Npoly, 0.0);
m_HE_m_ij.push_back(hParams);
m_SE_m_ij.push_back(sParams);
m_N_ij.push_back(Npoly);
resizeNumInteractions(numBinaryInteractions_);
addBinaryInteraction(iName, jName, hParams.data(), hParams.size(),
sParams.data(), sParams.size());
}
void RedlichKisterVPSSTP::addBinaryInteraction(
const std::string& speciesA, const std::string& speciesB,
const double* excess_enthalpy, size_t n_enthalpy,
const double* excess_entropy, size_t n_entropy)
{
size_t kA = speciesIndex(speciesA);
size_t kB = speciesIndex(speciesB);
if (kA == npos) {
throw CanteraError("RedlichKisterVPSSTP::addBinaryInteraction",
"Species '{}' not present in phase", speciesA);
} else if (kB == npos) {
throw CanteraError("RedlichKisterVPSSTP::addBinaryInteraction",
"Species '{}' not present in phase", speciesB);
}
if (charge(kA) != 0) {
throw CanteraError("RedlichKisterVPSSTP::addBinaryInteraction",
"Species '{}' should be neutral", speciesA);
} else if (charge(kB) != 0) {
throw CanteraError("RedlichKisterVPSSTP::addBinaryInteraction",
"Species '{}' should be neutral", speciesB);
}
m_pSpecies_A_ij.push_back(kA);
m_pSpecies_B_ij.push_back(kB);
m_HE_m_ij.emplace_back(excess_enthalpy, excess_enthalpy + n_enthalpy);
m_SE_m_ij.emplace_back(excess_entropy, excess_entropy + n_entropy);
size_t N = max(n_enthalpy, n_entropy);
m_HE_m_ij.back().resize(N, 0.0);
m_SE_m_ij.back().resize(N, 0.0);
m_N_ij.push_back(N);
dlnActCoeff_dX_.resize(N, N, 0.0);
numBinaryInteractions_++;
}
}

84
test/thermo/RedlichKisterTest.cpp
View file

@ -1,6 +1,9 @@
#include "gtest/gtest.h"
#include "cantera/thermo/RedlichKisterVPSSTP.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/thermo/ConstCpPoly.h"
#include "cantera/base/stringUtils.h"
#include "cantera/thermo/PDSS_IdealGas.h"
namespace Cantera
{
@ -8,7 +11,9 @@ namespace Cantera
class RedlichKister_Test : public testing::Test
{
public:
RedlichKister_Test() {
RedlichKister_Test() {}
void initXML() {
test_phase.reset(newPhase("../data/RedlichKisterVPSSTP_valid.xml"));
}
@ -20,19 +25,8 @@ public:
}
std::unique_ptr<ThermoPhase> test_phase;
};
TEST_F(RedlichKister_Test, construct_from_xml)
{
RedlichKisterVPSSTP* redlich_kister_phase = dynamic_cast<RedlichKisterVPSSTP*>(test_phase.get());
EXPECT_TRUE(redlich_kister_phase != NULL);
}
TEST_F(RedlichKister_Test, chem_potentials)
{
test_phase->setState_TP(298.15, 101325.);
const double expected_result[9] = {
const double expected_chempot[9] = {
-1.2791500420236044e+007,
-1.2618554504124604e+007,
-1.2445418272766629e+007,
@ -44,6 +38,20 @@ TEST_F(RedlichKister_Test, chem_potentials)
-1.1730895987035934e+007
};
};
TEST_F(RedlichKister_Test, construct_from_xml)
{
initXML();
RedlichKisterVPSSTP* redlich_kister_phase = dynamic_cast<RedlichKisterVPSSTP*>(test_phase.get());
ASSERT_TRUE(redlich_kister_phase != NULL);
}
TEST_F(RedlichKister_Test, chem_potentials)
{
initXML();
test_phase->setState_TP(298.15, 101325.);
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
@ -53,12 +61,13 @@ TEST_F(RedlichKister_Test, chem_potentials)
{
set_r(xmin + i*dx);
test_phase->getChemPotentials(&chemPotentials[0]);
EXPECT_NEAR(expected_result[i], chemPotentials[0], 1.e-6);
EXPECT_NEAR(expected_chempot[i], chemPotentials[0], 1.e-6);
}
}
TEST_F(RedlichKister_Test, dlnActivities)
{
initXML();
test_phase->setState_TP(298.15, 101325.);
const double expected_result[9] = {
@ -89,6 +98,7 @@ TEST_F(RedlichKister_Test, dlnActivities)
TEST_F(RedlichKister_Test, activityCoeffs)
{
initXML();
test_phase->setState_TP(298., 1.);
// Test that mu0 + RT log(activityCoeff * MoleFrac) == mu
@ -115,12 +125,14 @@ TEST_F(RedlichKister_Test, activityCoeffs)
TEST_F(RedlichKister_Test, standardConcentrations)
{
initXML();
EXPECT_DOUBLE_EQ(1.0, test_phase->standardConcentration(0));
EXPECT_DOUBLE_EQ(1.0, test_phase->standardConcentration(1));
}
TEST_F(RedlichKister_Test, activityConcentrations)
{
initXML();
// Check to make sure activityConcentration_i == standardConcentration_i * gamma_i * X_i
vector_fp standardConcs(2);
vector_fp activityCoeffs(2);
@ -144,4 +156,48 @@ TEST_F(RedlichKister_Test, activityConcentrations)
}
}
TEST_F(RedlichKister_Test, fromScratch)
{
test_phase.reset(new RedlichKisterVPSSTP());
RedlichKisterVPSSTP& rk = dynamic_cast<RedlichKisterVPSSTP&>(*test_phase);
auto sLiC6 = make_shared<Species>("Li(C6)", parseCompString("C:6 Li:1"));
double coeffs1[] = {298.15, -11.65e6, 0.0, 0.0};
sLiC6->thermo.reset(new ConstCpPoly(100, 5000, 101325, coeffs1));
auto sVC6 = make_shared<Species>("V(C6)", parseCompString("C:6"));
double coeffs2[] = {298.15, 0.0, 0.0, 0.0};
sVC6->thermo.reset(new ConstCpPoly(250, 800, 101325, coeffs2));
rk.addUndefinedElements();
rk.addSpecies(sLiC6);
rk.addSpecies(sVC6);
std::unique_ptr<PDSS> ssLiC6(new PDSS_IdealGas());
rk.installPDSS(0, std::move(ssLiC6));
std::unique_ptr<PDSS> ssVC6(new PDSS_IdealGas());
rk.installPDSS(1, std::move(ssVC6));
double hcoeffs[] = {-3.268E6, 3.955E6, -4.573E6, 6.147E6, -3.339E6, 1.117E7,
2.997E5, -4.866E7, 1.362E5, 1.373E8, -2.129E7, -1.722E8,
3.956E7, 9.302E7, -3.280E7};
double scoeffs[] = {0.0};
rk.addBinaryInteraction("Li(C6)", "V(C6)", hcoeffs, 15, scoeffs, 1);
rk.initThermo();
rk.setState_TPX(298.15, 101325, "Li(C6):0.6,V(C6):0.4");
double xmin = 0.6;
double xmax = 0.9;
int numSteps = 9;
vector_fp chemPotentials(2);
for(int i=0; i < 9; ++i)
{
set_r(xmin + i*(xmax-xmin)/(numSteps-1));
test_phase->getChemPotentials(&chemPotentials[0]);
EXPECT_NEAR(expected_chempot[i], chemPotentials[0], 1.e-6);
}
}
};