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cantera/src/thermo/PhaseCombo_Interaction.cpp
Ray Speth 95eb7ab3ba Remove newline after '::' in member function definitions 
This inconsistency makes it hard to directly search the code for a specific
member function definition.
2014-03-24 04:03:09 +00:00

902 lines
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/**
* @file
*/
/*
* 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/PhaseCombo_Interaction.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/base/stringUtils.h"
#include <iomanip>
#include <fstream>
using namespace std;
namespace Cantera
{
PhaseCombo_Interaction::PhaseCombo_Interaction() :
GibbsExcessVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
}
PhaseCombo_Interaction::PhaseCombo_Interaction(const std::string& inputFile,
const std::string& id_) :
GibbsExcessVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
initThermoFile(inputFile, id_);
}
PhaseCombo_Interaction::PhaseCombo_Interaction(XML_Node& phaseRoot,
const std::string& id_) :
GibbsExcessVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
importPhase(*findXMLPhase(&phaseRoot, id_), this);
}
PhaseCombo_Interaction::PhaseCombo_Interaction(const PhaseCombo_Interaction& b) :
GibbsExcessVPSSTP()
{
PhaseCombo_Interaction::operator=(b);
}
PhaseCombo_Interaction& PhaseCombo_Interaction::operator=(const PhaseCombo_Interaction& 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*
PhaseCombo_Interaction::duplMyselfAsThermoPhase() const
{
return new PhaseCombo_Interaction(*this);
}
PhaseCombo_Interaction::PhaseCombo_Interaction(int testProb) :
GibbsExcessVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
initThermoFile("PhaseCombo_Interaction.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 iLiT = speciesIndex("LiTFe1S2(S)");
if (iLiT == npos) {
throw CanteraError("PhaseCombo_Interaction test1 constructor",
"Unable to find LiTFe1S2(S)");
}
m_pSpecies_A_ij[0] = iLiT;
size_t iLi2 = speciesIndex("Li2Fe1S2(S)");
if (iLi2 == npos) {
throw CanteraError("PhaseCombo_Interaction test1 constructor",
"Unable to find Li2Fe1S2(S)");
}
m_pSpecies_B_ij[0] = iLi2;
throw CanteraError("", "unimplemented");
}
/*
* -------------- Utilities -------------------------------
*/
int PhaseCombo_Interaction::eosType() const
{
return cPhaseCombo_Interaction;
}
/*
* - Activities, Standard States, Activity Concentrations -----------
*/
void PhaseCombo_Interaction::getActivityCoefficients(doublereal* ac) 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++) {
ac[k] = exp(lnActCoeff_Scaled_[k]);
}
}
/*
* ------------ Partial Molar Properties of the Solution ------------
*/
void PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::cv_mole() const
{
return cp_mole() - GasConstant;
}
void PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::getPartialMolarVolumes(doublereal* vbar) const
{
int delAK, delBK;
double XA, XB, g0, g1;
double T = temperature();
/*
* Get the standard state values in m^3 kmol-1
*/
getStandardVolumes(vbar);
for (size_t iK = 0; iK < m_kk; iK++) {
delAK = 0;
delBK = 0;
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t iB = m_pSpecies_B_ij[i];
if (iA==iK) {
delAK = 1;
} else if (iB==iK) {
delBK = 1;
}
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]);
vbar[iK] += XA*XB*(g0+g1*XB)+((delAK-XA)*XB+XA*(delBK-XB))*(g0+g1*XB)+XA*XB*(delBK-XB)*g1;
}
}
}
doublereal PhaseCombo_Interaction::err(const std::string& msg) const
{
throw CanteraError("PhaseCombo_Interaction","Base class method "
+msg+" called. Equation of state type: "+int2str(eosType()));
return 0;
}
void PhaseCombo_Interaction::initThermo()
{
initLengths();
GibbsExcessVPSSTP::initThermo();
}
void PhaseCombo_Interaction::initLengths()
{
m_kk = nSpecies();
dlnActCoeffdlnN_.resize(m_kk, m_kk);
}
void PhaseCombo_Interaction::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
string subname = "PhaseCombo_Interaction::initThermoXML";
string stemp;
if ((int) id.size() > 0) {
string idp = phaseNode.id();
if (idp != id) {
throw CanteraError(subname,
"phasenode and Id are incompatible");
}
}
/*
* Check on the thermo field. Must have:
* <thermo model="PhaseCombo_Interaction" />
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError(subname,
"no thermo XML node");
}
XML_Node& thermoNode = phaseNode.child("thermo");
stemp = thermoNode.attrib("model");
string formString = lowercase(stemp);
if (formString != "phasecombo_interaction") {
throw CanteraError(subname,
"model name isn't PhaseCombo_Interaction: " + 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);
}
size_t n = acNodePtr->nChildren();
for (size_t i = 0; i < n; 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 PhaseCombo_Interaction::s_update_lnActCoeff() const
{
int delAK, delBK;
doublereal XA, XB, g0 , g1;
doublereal xx;
doublereal T = temperature();
doublereal RT = GasConstant*T;
lnActCoeff_Scaled_.assign(m_kk, 0.0);
for (size_t iK = 0; iK < m_kk; iK++) {
/*
* We never sample the end of the mole fraction domains
*/
xx = std::max(moleFractions_[iK], SmallNumber);
/*
* First wipe out the ideal solution mixing term
*/
lnActCoeff_Scaled_[iK] = - log(xx);
/*
* Then add in the Margules interaction terms. that's it!
*/
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t 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;
lnActCoeff_Scaled_[iK] += (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1;
}
}
}
void PhaseCombo_Interaction::s_update_dlnActCoeff_dT() const
{
int delAK, delBK;
doublereal XA, XB, g0, g1;
doublereal T = temperature();
doublereal RTT = GasConstant*T*T;
dlnActCoeffdT_Scaled_.assign(m_kk, 0.0);
d2lnActCoeffdT2_Scaled_.assign(m_kk, 0.0);
for (size_t iK = 0; iK < m_kk; iK++) {
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t 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] / RTT;
g1 = -m_HE_c_ij[i] / RTT;
double temp = (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1;
dlnActCoeffdT_Scaled_[iK] += temp;
d2lnActCoeffdT2_Scaled_[iK] -= 2.0 * temp / T;
}
}
}
void PhaseCombo_Interaction::getdlnActCoeffdT(doublereal* dlnActCoeffdT) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k];
}
}
void PhaseCombo_Interaction::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
{
s_update_dlnActCoeff_dT();
for (size_t k = 0; k < m_kk; k++) {
d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k];
}
}
void PhaseCombo_Interaction::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
doublereal* dlnActCoeffds) const
{
int delAK, delBK;
doublereal XA, XB, g0 , g1, dXA, dXB;
doublereal T = temperature();
doublereal RT = GasConstant*T;
doublereal xx;
//fvo_zero_dbl_1(dlnActCoeff, m_kk);
s_update_dlnActCoeff_dT();
for (size_t iK = 0; iK < m_kk; iK++) {
/*
* We never sample the end of the mole fraction domains
*/
xx = std::max(moleFractions_[iK], SmallNumber);
/*
* First wipe out the ideal solution mixing term
*/
if (xx > SmallNumber) {
dlnActCoeffds[iK] += - 1.0 / xx;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t 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];
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;
dlnActCoeffds[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB
+ dlnActCoeffdT_Scaled_[iK]*dTds;
}
}
}
void PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag() const
{
int delAK, delBK;
doublereal XA, XB, XK, g0 , g1;
doublereal T = temperature();
doublereal RT = GasConstant*T;
doublereal xx;
dlnActCoeffdlnN_diag_.assign(m_kk, 0.0);
for (size_t iK = 0; iK < m_kk; iK++) {
XK = moleFractions_[iK];
/*
* We never sample the end of the mole fraction domains
*/
xx = std::max(moleFractions_[iK], SmallNumber);
/*
* First wipe out the ideal solution mixing term
*/
// lnActCoeff_Scaled_[iK] = - log(xx);
if (xx > SmallNumber) {
dlnActCoeffdlnN_diag_[iK] = - 1.0 + xx;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t 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 PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN() const
{
doublereal delAK, delBK;
double XA, XB, g0, g1, XM;
double xx , delKM;
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++) {
/*
* We never sample the end of the mole fraction domains
*/
xx = std::max(moleFractions_[iK], SmallNumber);
for (size_t iM = 0; iM < m_kk; iM++) {
XM = moleFractions_[iM];
if (xx > SmallNumber) {
delKM = 0.0;
if (iK == iM) {
delKM = 1.0;
}
// this gets multiplied by XM at the bottom
dlnActCoeffdlnN_(iK,iM) += - delKM/XM + 1.0;
}
for (size_t i = 0; i < numBinaryInteractions_; i++) {
size_t iA = m_pSpecies_A_ij[i];
size_t 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 PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag() const
{
doublereal XA, XB, g0 , g1;
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];
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;
dlnActCoeffdlnX_diag_[iA] += XA*XB*(2*g1*-2*g0-6*g1*XB);
dlnActCoeffdlnX_diag_[iB] += XA*XB*(2*g1*-2*g0-6*g1*XB);
}
throw CanteraError("", "unimplemented");
}
void PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::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 PhaseCombo_Interaction::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
{
string xname = xmLBinarySpecies.name();
if (xname != "binaryNeutralSpeciesParameters") {
throw CanteraError("PhaseCombo_Interaction::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
string stemp;
size_t nParamsFound;
vector_fp vParams;
string iName = xmLBinarySpecies.attrib("speciesA");
if (iName == "") {
throw CanteraError("PhaseCombo_Interaction::readXMLBinarySpecies", "no speciesA attrib");
}
string jName = xmLBinarySpecies.attrib("speciesB");
if (jName == "") {
throw CanteraError("PhaseCombo_Interaction::readXMLBinarySpecies", "no speciesB attrib");
}
/*
* Find the index of the species in the current phase. It's not
* an error to not find the species
*/
size_t iSpecies = speciesIndex(iName);
if (iSpecies == npos) {
return;
}
string ispName = speciesName(iSpecies);
if (charge(iSpecies) != 0) {
throw CanteraError("PhaseCombo_Interaction::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
if (jSpecies == npos) {
return;
}
string jspName = speciesName(jSpecies);
if (charge(jSpecies) != 0) {
throw CanteraError("PhaseCombo_Interaction::readXMLBinarySpecies", "speciesB charge problem");
}
resizeNumInteractions(numBinaryInteractions_ + 1);
size_t iSpot = numBinaryInteractions_ - 1;
m_pSpecies_A_ij[iSpot] = iSpecies;
m_pSpecies_B_ij[iSpot] = jSpecies;
size_t num = xmLBinarySpecies.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
stemp = xmlChild.name();
string nodeName = lowercase(stemp);
/*
* Process the binary species interaction child elements
*/
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("PhaseCombo_Interaction::readXMLBinarySpecies::excessEnthalpy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
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("PhaseCombo_Interaction::readXMLBinarySpecies::excessEntropy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
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("PhaseCombo_Interaction::readXMLBinarySpecies::excessVolume_Enthalpy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
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("PhaseCombo_Interaction::readXMLBinarySpecies::excessVolume_Entropy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_VSE_b_ij[iSpot] = vParams[0];
m_VSE_c_ij[iSpot] = vParams[1];
}
}
}
}
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