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cantera/src/thermo/MargulesVPSSTP.cpp
Ray Speth efb80dfe05 Remove unnecessary delimiter lines between functions 
A single line of white space is sufficient and consistent. Also moved a couple
Doxygen strings out of source files.
2015-01-22 00:04:24 +00:00

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/**
* @file MargulesVPSSTP.cpp
* Definitions for ThermoPhase object for phases which
* employ excess gibbs free energy formulations related to Margules
* expansions (see \ref thermoprops
* and class \link Cantera::MargulesVPSSTP MargulesVPSSTP\endlink).
*/
/*
* Copyright (2009) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
#include "cantera/thermo/MargulesVPSSTP.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctml.h"
using namespace std;
namespace Cantera
{
MargulesVPSSTP::MargulesVPSSTP() :
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
}
MargulesVPSSTP::MargulesVPSSTP(const std::string& inputFile, const std::string& id_) :
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
initThermoFile(inputFile, id_);
}
MargulesVPSSTP::MargulesVPSSTP(XML_Node& phaseRoot, const std::string& id_) :
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
importPhase(*findXMLPhase(&phaseRoot, id_), this);
}
MargulesVPSSTP::MargulesVPSSTP(const MargulesVPSSTP& b)
{
MargulesVPSSTP::operator=(b);
}
MargulesVPSSTP& MargulesVPSSTP::operator=(const MargulesVPSSTP& b)
{
if (&b == this) {
return *this;
}
GibbsExcessVPSSTP::operator=(b);
numBinaryInteractions_ = b.numBinaryInteractions_ ;
m_HE_b_ij = b.m_HE_b_ij;
m_HE_c_ij = b.m_HE_c_ij;
m_HE_d_ij = b.m_HE_d_ij;
m_SE_b_ij = b.m_SE_b_ij;
m_SE_c_ij = b.m_SE_c_ij;
m_SE_d_ij = b.m_SE_d_ij;
m_VHE_b_ij = b.m_VHE_b_ij;
m_VHE_c_ij = b.m_VHE_c_ij;
m_VHE_d_ij = b.m_VHE_d_ij;
m_VSE_b_ij = b.m_VSE_b_ij;
m_VSE_c_ij = b.m_VSE_c_ij;
m_VSE_d_ij = b.m_VSE_d_ij;
m_pSpecies_A_ij = b.m_pSpecies_A_ij;
m_pSpecies_B_ij = b.m_pSpecies_B_ij;
formMargules_ = b.formMargules_;
formTempModel_ = b.formTempModel_;
return *this;
}
ThermoPhase*
MargulesVPSSTP::duplMyselfAsThermoPhase() const
{
return new MargulesVPSSTP(*this);
}
MargulesVPSSTP::MargulesVPSSTP(int testProb) :
GibbsExcessVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
initThermoFile("LiKCl_liquid.xml", "");
numBinaryInteractions_ = 1;
m_HE_b_ij.resize(1);
m_HE_c_ij.resize(1);
m_HE_d_ij.resize(1);
m_SE_b_ij.resize(1);
m_SE_c_ij.resize(1);
m_SE_d_ij.resize(1);
m_VHE_b_ij.resize(1);
m_VHE_c_ij.resize(1);
m_VHE_d_ij.resize(1);
m_VSE_b_ij.resize(1);
m_VSE_c_ij.resize(1);
m_VSE_d_ij.resize(1);
m_pSpecies_A_ij.resize(1);
m_pSpecies_B_ij.resize(1);
m_HE_b_ij[0] = -17570E3;
m_HE_c_ij[0] = -377.0E3;
m_HE_d_ij[0] = 0.0;
m_SE_b_ij[0] = -7.627E3;
m_SE_c_ij[0] = 4.958E3;
m_SE_d_ij[0] = 0.0;
size_t iLiCl = speciesIndex("LiCl(L)");
if (iLiCl == npos) {
throw CanteraError("MargulesVPSSTP test1 constructor",
"Unable to find LiCl(L)");
}
m_pSpecies_B_ij[0] = iLiCl;
size_t iKCl = speciesIndex("KCl(L)");
if (iKCl == npos) {
throw CanteraError("MargulesVPSSTP test1 constructor",
"Unable to find KCl(L)");
}
m_pSpecies_A_ij[0] = iKCl;
}
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
void MargulesVPSSTP::getLnActivityCoefficients(doublereal* lnac) const
{
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
* take the exp of the internally stored coefficients.
*/
for (size_t k = 0; k < m_kk; k++) {
lnac[k] = lnActCoeff_Scaled_[k];
}
}
/*
* ------------ Partial Molar Properties of the Solution ------------
*/
void MargulesVPSSTP::getElectrochemPotentials(doublereal* mu) const
{
getChemPotentials(mu);
double ve = Faraday * electricPotential();
for (size_t k = 0; k < m_kk; k++) {
mu[k] += ve*charge(k);
}
}
void MargulesVPSSTP::getChemPotentials(doublereal* mu) const
{
doublereal xx;
/*
* First get the standard chemical potentials in
* molar form.
* -> this requires updates of standard state as a function
* of T and P
*/
getStandardChemPotentials(mu);
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
doublereal RT = GasConstant * temperature();
for (size_t k = 0; k < m_kk; k++) {
xx = std::max(moleFractions_[k], SmallNumber);
mu[k] += RT * (log(xx) + lnActCoeff_Scaled_[k]);
}
}
doublereal MargulesVPSSTP::enthalpy_mole() const
{
size_t kk = nSpecies();
double h = 0;
vector_fp hbar(kk);
getPartialMolarEnthalpies(&hbar[0]);
for (size_t i = 0; i < kk; i++) {
h += moleFractions_[i]*hbar[i];
}
return h;
}
doublereal MargulesVPSSTP::entropy_mole() const
{
size_t kk = nSpecies();
double s = 0;
vector_fp sbar(kk);
getPartialMolarEntropies(&sbar[0]);
for (size_t i = 0; i < kk; i++) {
s += moleFractions_[i]*sbar[i];
}
return s;
}
doublereal MargulesVPSSTP::cp_mole() const
{
size_t kk = nSpecies();
double cp = 0;
vector_fp cpbar(kk);
getPartialMolarCp(&cpbar[0]);
for (size_t i = 0; i < kk; i++) {
cp += moleFractions_[i]*cpbar[i];
}
return cp;
}
doublereal MargulesVPSSTP::cv_mole() const
{
return cp_mole() - GasConstant;
}
void MargulesVPSSTP::getPartialMolarEnthalpies(doublereal* hbar) const
{
/*
* Get the nondimensional standard state enthalpies
*/
getEnthalpy_RT(hbar);
/*
* dimensionalize it.
*/
double T = temperature();
double RT = GasConstant * T;
for (size_t k = 0; k < m_kk; k++) {
hbar[k] *= RT;
}
/*
* Update the activity coefficients, This also update the
* internally stored molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
double RTT = RT * T;
for (size_t k = 0; k < m_kk; k++) {
hbar[k] -= RTT * dlnActCoeffdT_Scaled_[k];
}
}
void MargulesVPSSTP::getPartialMolarCp(doublereal* cpbar) const
{
/*
* Get the nondimensional standard state entropies
*/
getCp_R(cpbar);
double T = temperature();
/*
* Update the activity coefficients, This also update the
* internally stored molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
cpbar[k] -= 2 * T * dlnActCoeffdT_Scaled_[k] + T * T * d2lnActCoeffdT2_Scaled_[k];
}
/*
* dimensionalize it.
*/
for (size_t k = 0; k < m_kk; k++) {
cpbar[k] *= GasConstant;
}
}
void MargulesVPSSTP::getPartialMolarEntropies(doublereal* sbar) const
{
double xx;
/*
* Get the nondimensional standard state entropies
*/
getEntropy_R(sbar);
double T = temperature();
/*
* Update the activity coefficients, This also update the
* internally stored molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
xx = std::max(moleFractions_[k], SmallNumber);
sbar[k] += - lnActCoeff_Scaled_[k] -log(xx) - T * dlnActCoeffdT_Scaled_[k];
}
/*
* dimensionalize it.
*/
for (size_t k = 0; k < m_kk; k++) {
sbar[k] *= GasConstant;
}
}
void MargulesVPSSTP::getPartialMolarVolumes(doublereal* vbar) const
{
size_t iA, iB;
double XA, XB, g0 , g1;
double T = temperature();
/*
* Get the standard state values in m^3 kmol-1
*/
getStandardVolumes(vbar);
for (size_t i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
XA = moleFractions_[iA];
XB = moleFractions_[iB];
g0 = (m_VHE_b_ij[i] - T * m_VSE_b_ij[i]);
g1 = (m_VHE_c_ij[i] - T * m_VSE_c_ij[i]);
const doublereal temp1 = g0 + g1 * XB;
const doublereal all = -1.0*XA*XB*temp1 - XA*XB*XB*g1;
for (size_t iK = 0; iK < m_kk; iK++) {
vbar[iK] += all;
}
vbar[iA] += XB * temp1;
vbar[iB] += XA * temp1 + XA*XB*g1;
}
}
void MargulesVPSSTP::initThermo()
{
initLengths();
GibbsExcessVPSSTP::initThermo();
}
void MargulesVPSSTP::initLengths()
{
m_kk = nSpecies();
dlnActCoeffdlnN_.resize(m_kk, m_kk);
}
void MargulesVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
string stemp;
string subname = "MargulesVPSSTP::initThermoXML";
if ((int) id_.size() > 0) {
string idp = phaseNode.id();
if (idp != id_) {
throw CanteraError(subname, "phasenode and Id are incompatible");
}
}
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError(subname,
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
/*
* Make sure that the thermo model is Margules
*/
stemp = thermoNode.attrib("model");
string formString = lowercase(stemp);
if (formString != "margules") {
throw CanteraError(subname,
"model name isn't Margules: " + formString);
}
/*
* Go get all of the coefficients and factors in the
* activityCoefficients XML block
*/
XML_Node* acNodePtr = 0;
if (thermoNode.hasChild("activityCoefficients")) {
XML_Node& acNode = thermoNode.child("activityCoefficients");
acNodePtr = &acNode;
string mStringa = acNode.attrib("model");
string mString = lowercase(mStringa);
if (mString != "margules") {
throw CanteraError(subname.c_str(),
"Unknown activity coefficient model: " + mStringa);
}
for (size_t i = 0; i < acNodePtr->nChildren(); i++) {
XML_Node& xmlACChild = acNodePtr->child(i);
stemp = xmlACChild.name();
string nodeName = lowercase(stemp);
/*
* Process a binary salt field, or any of the other XML fields
* that make up the Pitzer Database. Entries will be ignored
* if any of the species in the entry isn't in the solution.
*/
if (nodeName == "binaryneutralspeciesparameters") {
readXMLBinarySpecies(xmlACChild);
}
}
}
/*
* Go down the chain
*/
GibbsExcessVPSSTP::initThermoXML(phaseNode, id_);
}
void MargulesVPSSTP::s_update_lnActCoeff() const
{
size_t iA, iB, iK;
double XA, XB, g0 , g1;
double T = temperature();
double invRT = 1.0 / (GasConstant*T);
lnActCoeff_Scaled_.resize(m_kk);
for (iK = 0; iK < m_kk; iK++) {
lnActCoeff_Scaled_[iK] = 0.0;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) * invRT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) * invRT;
XA = moleFractions_[iA];
XB = moleFractions_[iB];
const doublereal XAXB = XA * XB;
const doublereal g0g1XB = (g0 + g1 * XB);
const doublereal all = -1.0 * XAXB * g0g1XB - XAXB * XB * g1;
for (iK = 0; iK < m_kk; iK++) {
lnActCoeff_Scaled_[iK] += all;
}
lnActCoeff_Scaled_[iA] += XB * g0g1XB;
lnActCoeff_Scaled_[iB] += XA * g0g1XB + XAXB * g1;
}
}
void MargulesVPSSTP::s_update_dlnActCoeff_dT() const
{
size_t iA, iB, iK;
doublereal XA, XB, g0, g1;
doublereal invT = 1.0 / temperature();
doublereal invRTT = 1.0 / (GasConstant)*invT*invT;
dlnActCoeffdT_Scaled_.resize(m_kk);
d2lnActCoeffdT2_Scaled_.resize(m_kk);
for (iK = 0; iK < m_kk; iK++) {
dlnActCoeffdT_Scaled_[iK] = 0.0;
d2lnActCoeffdT2_Scaled_[iK] = 0.0;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
XA = moleFractions_[iA];
XB = moleFractions_[iB];
g0 = -m_HE_b_ij[i] * invRTT;
g1 = -m_HE_c_ij[i] * invRTT;
const doublereal XAXB = XA * XB;
const doublereal g0g1XB = (g0 + g1 * XB);
const doublereal all = -1.0 * XAXB * g0g1XB - XAXB * XB * g1;
const doublereal mult = 2.0 * invT;
const doublereal dT2all = mult * all;
for (iK = 0; iK < m_kk; iK++) {
dlnActCoeffdT_Scaled_[iK] += all;
d2lnActCoeffdT2_Scaled_[iK] -= dT2all;
}
dlnActCoeffdT_Scaled_[iA] += XB * g0g1XB;
dlnActCoeffdT_Scaled_[iB] += XA * g0g1XB + XAXB * g1;
d2lnActCoeffdT2_Scaled_[iA] -= mult * XB * g0g1XB;
d2lnActCoeffdT2_Scaled_[iB] -= mult * (XA * g0g1XB + XAXB * g1);
}
}
void MargulesVPSSTP::getdlnActCoeffdT(doublereal* dlnActCoeffdT) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k];
}
}
void MargulesVPSSTP::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k];
}
}
void MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
doublereal* dlnActCoeffds) const
{
size_t iA, iB, iK;
double XA, XB, g0 , g1, dXA, dXB;
double T = temperature();
double RT = GasConstant*T;
s_update_dlnActCoeff_dT();
for (iK = 0; iK < m_kk; iK++) {
dlnActCoeffds[iK] = 0.0;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
XA = moleFractions_[iA];
XB = moleFractions_[iB];
dXA = dXds[iA];
dXB = dXds[iB];
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
const doublereal g02g1XB = g0 + 2*g1*XB;
const doublereal g2XAdXB = 2*g1*XA*dXB;
const doublereal all = (-XB * dXA - XA *dXB) * g02g1XB - XB *g2XAdXB;
for (iK = 0; iK < m_kk; iK++) {
dlnActCoeffds[iK] += all + dlnActCoeffdT_Scaled_[iK]*dTds;
}
dlnActCoeffds[iA] += dXB * g02g1XB;
dlnActCoeffds[iB] += dXA * g02g1XB + g2XAdXB;
}
}
void MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag() const
{
size_t iA, iB, iK, delAK, delBK;
double XA, XB, XK, g0 , g1;
double T = temperature();
double RT = GasConstant*T;
dlnActCoeffdlnN_diag_.assign(m_kk, 0.0);
for (iK = 0; iK < m_kk; iK++) {
XK = moleFractions_[iK];
for (size_t i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
delAK = 0;
delBK = 0;
if (iA==iK) {
delAK = 1;
} else if (iB==iK) {
delBK = 1;
}
XA = moleFractions_[iA];
XB = moleFractions_[iB];
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
}
dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK];
}
}
void MargulesVPSSTP::s_update_dlnActCoeff_dlnN() const
{
size_t iA, iB;
doublereal delAK, delBK;
double XA, XB, g0, g1,XM;
double T = temperature();
double RT = GasConstant*T;
doublereal delAM, delBM;
dlnActCoeffdlnN_.zero();
/*
* Loop over the activity coefficient gamma_k
*/
for (size_t iK = 0; iK < m_kk; iK++) {
for (size_t iM = 0; iM < m_kk; iM++) {
XM = moleFractions_[iM];
for (size_t i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
delAK = 0.0;
delBK = 0.0;
delAM = 0.0;
delBM = 0.0;
if (iA==iK) {
delAK = 1.0;
} else if (iB==iK) {
delBK = 1.0;
}
if (iA==iM) {
delAM = 1.0;
} else if (iB==iM) {
delBM = 1.0;
}
XA = moleFractions_[iA];
XB = moleFractions_[iB];
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnN_(iK,iM) += g0*((delAM-XA)*(delBK-XB)+(delAK-XA)*(delBM-XB));
dlnActCoeffdlnN_(iK,iM) += 2*g1*((delAM-XA)*(delBK-XB)*XB+(delAK-XA)*(delBM-XB)*XB+(delBM-XB)*(delBK-XB)*XA);
}
dlnActCoeffdlnN_(iK,iM) = XM*dlnActCoeffdlnN_(iK,iM);
}
}
}
void MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag() const
{
doublereal T = temperature();
dlnActCoeffdlnX_diag_.assign(m_kk, 0.0);
doublereal RT = GasConstant * T;
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t iB = m_pSpecies_B_ij[i];
doublereal XA = moleFractions_[iA];
doublereal XB = moleFractions_[iB];
doublereal g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
doublereal g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnX_diag_[iA] += XA*XB*(2*g1*-2*g0-6*g1*XB);
dlnActCoeffdlnX_diag_[iB] += XA*XB*(2*g1*-2*g0-6*g1*XB);
}
}
void MargulesVPSSTP::getdlnActCoeffdlnN_diag(doublereal* dlnActCoeffdlnN_diag) const
{
s_update_dlnActCoeff_dlnN_diag();
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdlnN_diag[k] = dlnActCoeffdlnN_diag_[k];
}
}
void MargulesVPSSTP::getdlnActCoeffdlnX_diag(doublereal* dlnActCoeffdlnX_diag) const
{
s_update_dlnActCoeff_dlnX_diag();
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdlnX_diag[k] = dlnActCoeffdlnX_diag_[k];
}
}
void MargulesVPSSTP::getdlnActCoeffdlnN(const size_t ld, doublereal* dlnActCoeffdlnN)
{
s_update_dlnActCoeff_dlnN();
double* data = & dlnActCoeffdlnN_(0,0);
for (size_t k = 0; k < m_kk; k++) {
for (size_t m = 0; m < m_kk; m++) {
dlnActCoeffdlnN[ld * k + m] = data[m_kk * k + m];
}
}
}
void MargulesVPSSTP::resizeNumInteractions(const size_t num)
{
numBinaryInteractions_ = num;
m_HE_b_ij.resize(num, 0.0);
m_HE_c_ij.resize(num, 0.0);
m_HE_d_ij.resize(num, 0.0);
m_SE_b_ij.resize(num, 0.0);
m_SE_c_ij.resize(num, 0.0);
m_SE_d_ij.resize(num, 0.0);
m_VHE_b_ij.resize(num, 0.0);
m_VHE_c_ij.resize(num, 0.0);
m_VHE_d_ij.resize(num, 0.0);
m_VSE_b_ij.resize(num, 0.0);
m_VSE_c_ij.resize(num, 0.0);
m_VSE_d_ij.resize(num, 0.0);
m_pSpecies_A_ij.resize(num, npos);
m_pSpecies_B_ij.resize(num, npos);
}
void MargulesVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
{
string xname = xmLBinarySpecies.name();
if (xname != "binaryNeutralSpeciesParameters") {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
string stemp;
size_t nParamsFound;
vector_fp vParams;
string aName = xmLBinarySpecies.attrib("speciesA");
if (aName == "") {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "no speciesA attrib");
}
string bName = xmLBinarySpecies.attrib("speciesB");
if (bName == "") {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "no speciesB attrib");
}
/*
* Find the index of the species in the current phase. It's not
* an error to not find the species. What this means is that the A-B interaction referred to in this
* block will be ignored.
*/
size_t aSpecies = speciesIndex(aName);
if (aSpecies == npos) {
return;
}
string aspName = speciesName(aSpecies);
//
// @TODO Figure out what the original reason is for putting an error condition for charged species
// Seems OK to me.
//
double chargeA = charge(aSpecies);
if (chargeA != 0.0) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "speciesA has a charge: " + fp2str(chargeA));
}
size_t bSpecies = speciesIndex(bName);
if (bSpecies == npos) {
return;
}
string bspName = speciesName(bSpecies);
double chargeB = charge(bSpecies);
if (chargeB != 0.0) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "speciesB has a charge: " + fp2str(chargeB));
}
resizeNumInteractions(numBinaryInteractions_ + 1);
size_t iSpot = numBinaryInteractions_ - 1;
m_pSpecies_A_ij[iSpot] = aSpecies;
m_pSpecies_B_ij[iSpot] = bSpecies;
for (size_t iChild = 0; iChild < xmLBinarySpecies.nChildren(); iChild++) {
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
stemp = xmlChild.name();
string nodeName = lowercase(stemp);
/*
* Process the binary species interaction parameters.
* They are in subblocks labeled:
* excessEnthalpy
* excessEntropy
* excessVolume_Enthalpy
* excessVolume_Entropy
* Other blocks are currently ignored.
* @TODO determine a policy about ignoring blocks that should or shouldn't be there.
*/
if (nodeName == "excessenthalpy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessEnthalpy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessEnthalpy for " + aspName
+ "::" + bspName,
"wrong number of params found. Need 2");
}
m_HE_b_ij[iSpot] = vParams[0];
m_HE_c_ij[iSpot] = vParams[1];
}
if (nodeName == "excessentropy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessEntropy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessEntropy for " + aspName
+ "::" + bspName,
"wrong number of params found. Need 2");
}
m_SE_b_ij[iSpot] = vParams[0];
m_SE_c_ij[iSpot] = vParams[1];
}
if (nodeName == "excessvolume_enthalpy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Enthalpy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessVolume_Enthalpy for " + aspName
+ "::" + bspName,
"wrong number of params found. Need 2");
}
m_VHE_b_ij[iSpot] = vParams[0];
m_VHE_c_ij[iSpot] = vParams[1];
}
if (nodeName == "excessvolume_entropy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Entropy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies::excessVolume_Entropy for " + aspName
+ "::" + bspName,
"wrong number of params found. Need 2");
}
m_VSE_b_ij[iSpot] = vParams[0];
m_VSE_c_ij[iSpot] = vParams[1];
}
}
}
}
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