667 lines
22 KiB
C++
667 lines
22 KiB
C++
/**
|
|
* @file PhaseCombo_Interaction.cpp
|
|
*/
|
|
/*
|
|
* 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 "cantera/base/ctml.h"
|
|
|
|
using namespace std;
|
|
|
|
namespace Cantera
|
|
{
|
|
PhaseCombo_Interaction::PhaseCombo_Interaction() :
|
|
numBinaryInteractions_(0),
|
|
formMargules_(0),
|
|
formTempModel_(0)
|
|
{
|
|
}
|
|
|
|
PhaseCombo_Interaction::PhaseCombo_Interaction(const std::string& inputFile,
|
|
const std::string& id_) :
|
|
numBinaryInteractions_(0),
|
|
formMargules_(0),
|
|
formTempModel_(0)
|
|
{
|
|
initThermoFile(inputFile, id_);
|
|
}
|
|
|
|
PhaseCombo_Interaction::PhaseCombo_Interaction(XML_Node& phaseRoot,
|
|
const std::string& id_) :
|
|
numBinaryInteractions_(0),
|
|
formMargules_(0),
|
|
formTempModel_(0)
|
|
{
|
|
importPhase(phaseRoot, this);
|
|
}
|
|
|
|
PhaseCombo_Interaction::PhaseCombo_Interaction(const PhaseCombo_Interaction& b)
|
|
{
|
|
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);
|
|
}
|
|
|
|
// -------------- 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::getChemPotentials(doublereal* mu) const
|
|
{
|
|
// 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();
|
|
|
|
for (size_t k = 0; k < m_kk; k++) {
|
|
double xx = std::max(moleFractions_[k], SmallNumber);
|
|
mu[k] += RT() * (log(xx) + lnActCoeff_Scaled_[k]);
|
|
}
|
|
}
|
|
|
|
doublereal PhaseCombo_Interaction::enthalpy_mole() const
|
|
{
|
|
double h = 0;
|
|
vector_fp hbar(m_kk);
|
|
getPartialMolarEnthalpies(&hbar[0]);
|
|
for (size_t i = 0; i < m_kk; i++) {
|
|
h += moleFractions_[i]*hbar[i];
|
|
}
|
|
return h;
|
|
}
|
|
|
|
doublereal PhaseCombo_Interaction::entropy_mole() const
|
|
{
|
|
double s = 0;
|
|
vector_fp sbar(m_kk);
|
|
getPartialMolarEntropies(&sbar[0]);
|
|
for (size_t i = 0; i < m_kk; i++) {
|
|
s += moleFractions_[i]*sbar[i];
|
|
}
|
|
return s;
|
|
}
|
|
|
|
doublereal PhaseCombo_Interaction::cp_mole() const
|
|
{
|
|
double cp = 0;
|
|
vector_fp cpbar(m_kk);
|
|
getPartialMolarCp(&cpbar[0]);
|
|
for (size_t i = 0; i < m_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();
|
|
for (size_t k = 0; k < m_kk; k++) {
|
|
hbar[k] *= GasConstant * T;
|
|
}
|
|
|
|
// 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++) {
|
|
hbar[k] -= GasConstant * T * T * 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
|
|
{
|
|
// 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++) {
|
|
double 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
|
|
{
|
|
double T = temperature();
|
|
|
|
// Get the standard state values in m^3 kmol-1
|
|
getStandardVolumes(vbar);
|
|
|
|
for (size_t iK = 0; iK < m_kk; iK++) {
|
|
int delAK = 0;
|
|
int 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;
|
|
}
|
|
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double g0 = (m_VHE_b_ij[i] - T * m_VSE_b_ij[i]);
|
|
double 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;
|
|
}
|
|
}
|
|
}
|
|
|
|
void PhaseCombo_Interaction::initThermo()
|
|
{
|
|
initLengths();
|
|
GibbsExcessVPSSTP::initThermo();
|
|
}
|
|
|
|
void PhaseCombo_Interaction::initLengths()
|
|
{
|
|
dlnActCoeffdlnN_.resize(m_kk, m_kk);
|
|
}
|
|
|
|
void PhaseCombo_Interaction::initThermoXML(XML_Node& phaseNode, const std::string& id)
|
|
{
|
|
if ((int) id.size() > 0 && phaseNode.id() != id) {
|
|
throw CanteraError("PhaseCombo_Interaction::initThermoXML",
|
|
"phasenode and Id are incompatible");
|
|
}
|
|
|
|
// Check on the thermo field. Must have:
|
|
// <thermo model="PhaseCombo_Interaction" />
|
|
if (!phaseNode.hasChild("thermo")) {
|
|
throw CanteraError("PhaseCombo_Interaction::initThermoXML",
|
|
"no thermo XML node");
|
|
}
|
|
XML_Node& thermoNode = phaseNode.child("thermo");
|
|
string formString = lowercase(thermoNode.attrib("model"));
|
|
if (formString != "phasecombo_interaction") {
|
|
throw CanteraError("PhaseCombo_Interaction::initThermoXML",
|
|
"model name isn't PhaseCombo_Interaction: " + formString);
|
|
}
|
|
|
|
// Go get all of the coefficients and factors in the activityCoefficients
|
|
// XML block
|
|
if (thermoNode.hasChild("activityCoefficients")) {
|
|
XML_Node& acNode = thermoNode.child("activityCoefficients");
|
|
string mString = acNode.attrib("model");
|
|
if (lowercase(mString) != "margules") {
|
|
throw CanteraError("PhaseCombo_Interaction::initThermoXML",
|
|
"Unknown activity coefficient model: " + mString);
|
|
}
|
|
for (size_t i = 0; i < acNode.nChildren(); i++) {
|
|
XML_Node& xmlACChild = acNode.child(i);
|
|
|
|
// 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 (lowercase(xmlACChild.name()) == "binaryneutralspeciesparameters") {
|
|
readXMLBinarySpecies(xmlACChild);
|
|
}
|
|
}
|
|
}
|
|
|
|
// Go down the chain
|
|
GibbsExcessVPSSTP::initThermoXML(phaseNode, id);
|
|
}
|
|
|
|
void PhaseCombo_Interaction::s_update_lnActCoeff() const
|
|
{
|
|
doublereal T = temperature();
|
|
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
|
|
double 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];
|
|
int delAK = 0;
|
|
int delBK = 0;
|
|
if (iA==iK) {
|
|
delAK = 1;
|
|
} else if (iB==iK) {
|
|
delBK = 1;
|
|
}
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / (GasConstant*T);
|
|
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / (GasConstant*T);
|
|
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
|
|
{
|
|
doublereal T = temperature();
|
|
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];
|
|
int delAK = 0;
|
|
int delBK = 0;
|
|
if (iA==iK) {
|
|
delAK = 1;
|
|
} else if (iB==iK) {
|
|
delBK = 1;
|
|
}
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double g0 = -m_HE_b_ij[i] / (GasConstant*T*T);
|
|
double g1 = -m_HE_c_ij[i] / (GasConstant*T*T);
|
|
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
|
|
{
|
|
doublereal T = temperature();
|
|
s_update_dlnActCoeff_dT();
|
|
|
|
for (size_t iK = 0; iK < m_kk; iK++) {
|
|
// We never sample the end of the mole fraction domains
|
|
double 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];
|
|
int delAK = 0;
|
|
int delBK = 0;
|
|
|
|
if (iA==iK) {
|
|
delAK = 1;
|
|
} else if (iB==iK) {
|
|
delBK = 1;
|
|
}
|
|
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double dXA = dXds[iA];
|
|
double dXB = dXds[iB];
|
|
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / (GasConstant*T);
|
|
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / (GasConstant*T);
|
|
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
|
|
{
|
|
doublereal T = temperature();
|
|
dlnActCoeffdlnN_diag_.assign(m_kk, 0.0);
|
|
|
|
for (size_t iK = 0; iK < m_kk; iK++) {
|
|
double XK = moleFractions_[iK];
|
|
// We never sample the end of the mole fraction domains
|
|
double xx = std::max(moleFractions_[iK], SmallNumber);
|
|
|
|
// First wipe out the ideal solution mixing term
|
|
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];
|
|
int delAK = 0;
|
|
int delBK = 0;
|
|
|
|
if (iA==iK) {
|
|
delAK = 1;
|
|
} else if (iB==iK) {
|
|
delBK = 1;
|
|
}
|
|
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / (GasConstant*T);
|
|
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / (GasConstant*T);
|
|
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
|
|
{
|
|
double T = temperature();
|
|
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
|
|
double xx = std::max(moleFractions_[iK], SmallNumber);
|
|
for (size_t iM = 0; iM < m_kk; iM++) {
|
|
double XM = moleFractions_[iM];
|
|
if (xx > SmallNumber) {
|
|
double 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];
|
|
double delAK = 0.0;
|
|
double delBK = 0.0;
|
|
double delAM = 0.0;
|
|
double 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;
|
|
}
|
|
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / (GasConstant*T);
|
|
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / (GasConstant*T);
|
|
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 T = temperature();
|
|
dlnActCoeffdlnX_diag_.assign(m_kk, 0.0);
|
|
for (size_t i = 0; i < numBinaryInteractions_; i++) {
|
|
size_t iA = m_pSpecies_A_ij[i];
|
|
size_t iB = m_pSpecies_B_ij[i];
|
|
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
|
|
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / (GasConstant * T);
|
|
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / (GasConstant * T);
|
|
|
|
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("PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag", "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);
|
|
}
|
|
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;
|
|
|
|
for (size_t iChild = 0; iChild < xmLBinarySpecies.nChildren(); iChild++) {
|
|
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
|
|
string nodeName = lowercase(xmlChild.name());
|
|
|
|
// Process the binary species interaction child elements
|
|
if (nodeName == "excessenthalpy") {
|
|
// Get the string containing all of the values
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessEnthalpy");
|
|
if (vParams.size() != 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
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessEntropy");
|
|
if (vParams.size() != 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
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Enthalpy");
|
|
if (vParams.size() != 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
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Entropy");
|
|
if (vParams.size() != 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];
|
|
}
|
|
}
|
|
}
|
|
|
|
}
|