462 lines
13 KiB
C++
462 lines
13 KiB
C++
/**
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* @file LatticeSolidPhase.cpp
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* Definitions for a simple thermodynamics model of a bulk solid phase
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* derived from ThermoPhase,
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* assuming an ideal solution model based on a lattice of solid atoms
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* (see \ref thermoprops and class \link Cantera::LatticeSolidPhase LatticeSolidPhase\endlink).
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*/
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#include "cantera/thermo/LatticeSolidPhase.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/thermo/SpeciesThermoFactory.h"
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#include "cantera/thermo/GeneralSpeciesThermo.h"
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#include "cantera/base/ctml.h"
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#include "cantera/base/stringUtils.h"
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#include "cantera/base/utilities.h"
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using namespace std;
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namespace Cantera
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{
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LatticeSolidPhase::LatticeSolidPhase() :
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m_press(-1.0),
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m_molar_density(0.0)
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{
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}
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LatticeSolidPhase::LatticeSolidPhase(const LatticeSolidPhase& right) :
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m_press(-1.0),
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m_molar_density(0.0)
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{
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*this = right;
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}
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LatticeSolidPhase& LatticeSolidPhase::operator=(const LatticeSolidPhase& right)
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{
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if (&right != this) {
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ThermoPhase::operator=(right);
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m_tlast = right.m_tlast;
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m_press = right.m_press;
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m_molar_density = right.m_molar_density;
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deepStdVectorPointerCopy<LatticePhase>(right.m_lattice, m_lattice);
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m_x = right.m_x;
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theta_ = right.theta_;
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tmpV_ = right.tmpV_;
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}
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return *this;
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}
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LatticeSolidPhase::~LatticeSolidPhase()
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{
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// We own the sublattices. So we have to delete the sublattices
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for (size_t n = 0; n < m_lattice.size(); n++) {
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delete m_lattice[n];
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m_lattice[n] = 0;
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}
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}
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ThermoPhase* LatticeSolidPhase::duplMyselfAsThermoPhase() const
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{
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return new LatticeSolidPhase(*this);
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}
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doublereal LatticeSolidPhase::minTemp(size_t k) const
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{
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if (k != npos) {
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for (size_t n = 0; n < m_lattice.size(); n++) {
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if (lkstart_[n+1] < k) {
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return m_lattice[n]->minTemp(k-lkstart_[n]);
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}
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}
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}
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doublereal mm = 1.0E300;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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double ml = m_lattice[n]->minTemp();
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mm = std::min(mm, ml);
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}
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return mm;
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}
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doublereal LatticeSolidPhase::maxTemp(size_t k) const
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{
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if (k != npos) {
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for (size_t n = 0; n < m_lattice.size(); n++) {
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if (lkstart_[n+1] < k) {
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return (m_lattice[n])->maxTemp(k - lkstart_[n]);
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}
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}
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}
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doublereal mm = -1.0E300;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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double ml = m_lattice[n]->maxTemp();
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mm = std::max(mm, ml);
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}
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return mm;
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}
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doublereal LatticeSolidPhase::refPressure() const
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{
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return m_lattice[0]->refPressure();
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}
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doublereal LatticeSolidPhase::enthalpy_mole() const
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{
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_updateThermo();
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doublereal sum = 0.0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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sum += theta_[n] * m_lattice[n]->enthalpy_mole();
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}
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return sum;
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}
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doublereal LatticeSolidPhase::intEnergy_mole() const
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{
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_updateThermo();
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doublereal sum = 0.0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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sum += theta_[n] * m_lattice[n]->intEnergy_mole();
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}
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return sum;
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}
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doublereal LatticeSolidPhase::entropy_mole() const
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{
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_updateThermo();
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doublereal sum = 0.0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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sum += theta_[n] * m_lattice[n]->entropy_mole();
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}
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return sum;
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}
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doublereal LatticeSolidPhase::gibbs_mole() const
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{
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_updateThermo();
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doublereal sum = 0.0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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sum += theta_[n] * m_lattice[n]->gibbs_mole();
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}
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return sum;
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}
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doublereal LatticeSolidPhase::cp_mole() const
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{
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_updateThermo();
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doublereal sum = 0.0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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sum += theta_[n] * m_lattice[n]->cp_mole();
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}
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return sum;
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}
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void LatticeSolidPhase::getActivityConcentrations(doublereal* c) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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m_lattice[n]->getMoleFractions(c+strt);
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strt += m_lattice[n]->nSpecies();
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}
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}
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void LatticeSolidPhase::getActivityCoefficients(doublereal* ac) const
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{
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for (size_t k = 0; k < m_kk; k++) {
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ac[k] = 1.0;
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}
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}
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doublereal LatticeSolidPhase::standardConcentration(size_t k) const
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{
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return 1.0;
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}
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doublereal LatticeSolidPhase::logStandardConc(size_t k) const
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{
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return 0.0;
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}
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void LatticeSolidPhase::setPressure(doublereal p)
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{
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m_press = p;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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m_lattice[n]->setPressure(m_press);
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}
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calcDensity();
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}
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doublereal LatticeSolidPhase::calcDensity()
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{
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double sum = 0.0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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sum += theta_[n] * m_lattice[n]->density();
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}
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Phase::setDensity(sum);
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return sum;
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}
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void LatticeSolidPhase::setMoleFractions(const doublereal* const x)
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{
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nsp = m_lattice[n]->nSpecies();
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m_lattice[n]->setMoleFractions(x + strt);
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strt += nsp;
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}
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for (size_t k = 0; k < strt; k++) {
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m_x[k] = x[k] / m_lattice.size();
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}
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Phase::setMoleFractions(m_x.data());
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calcDensity();
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}
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void LatticeSolidPhase::getMoleFractions(doublereal* const x) const
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{
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size_t strt = 0;
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// the ifdef block should be the way we calculate this.!!!!!
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Phase::getMoleFractions(x);
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nsp = m_lattice[n]->nSpecies();
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double sum = 0.0;
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for (size_t k = 0; k < nsp; k++) {
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sum += (x + strt)[k];
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}
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for (size_t k = 0; k < nsp; k++) {
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(x + strt)[k] /= sum;
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}
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// At this point we can check against the mole fraction vector of the
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// underlying LatticePhase objects and get the same answer.
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m_lattice[n]->getMoleFractions(&m_x[strt]);
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for (size_t k = 0; k < nsp; k++) {
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if (fabs((x + strt)[k] - m_x[strt+k]) > 1.0E-14) {
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throw CanteraError("LatticeSolidPhase::getMoleFractions()",
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"internal error");
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}
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}
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strt += nsp;
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}
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}
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void LatticeSolidPhase::getChemPotentials(doublereal* mu) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nlsp = m_lattice[n]->nSpecies();
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m_lattice[n]->getChemPotentials(mu+strt);
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strt += nlsp;
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}
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}
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void LatticeSolidPhase::getPartialMolarEnthalpies(doublereal* hbar) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nlsp = m_lattice[n]->nSpecies();
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m_lattice[n]->getPartialMolarEnthalpies(hbar + strt);
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strt += nlsp;
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}
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}
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void LatticeSolidPhase::getPartialMolarEntropies(doublereal* sbar) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nlsp = m_lattice[n]->nSpecies();
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m_lattice[n]->getPartialMolarEntropies(sbar + strt);
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strt += nlsp;
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}
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}
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void LatticeSolidPhase::getPartialMolarCp(doublereal* cpbar) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nlsp = m_lattice[n]->nSpecies();
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m_lattice[n]->getPartialMolarCp(cpbar + strt);
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strt += nlsp;
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}
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}
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void LatticeSolidPhase::getPartialMolarVolumes(doublereal* vbar) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nlsp = m_lattice[n]->nSpecies();
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m_lattice[n]->getPartialMolarVolumes(vbar + strt);
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strt += nlsp;
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}
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}
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void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const
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{
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_updateThermo();
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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m_lattice[n]->getStandardChemPotentials(mu0+strt);
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strt += m_lattice[n]->nSpecies();
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}
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}
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void LatticeSolidPhase::getGibbs_RT_ref(doublereal* grt) const
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{
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_updateThermo();
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for (size_t n = 0; n < m_lattice.size(); n++) {
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m_lattice[n]->getGibbs_RT_ref(grt + lkstart_[n]);
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}
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}
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void LatticeSolidPhase::getGibbs_ref(doublereal* g) const
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{
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getGibbs_RT_ref(g);
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for (size_t k = 0; k < m_kk; k++) {
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g[k] *= RT();
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}
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}
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void LatticeSolidPhase::installSlavePhases(XML_Node* phaseNode)
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{
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size_t kk = 0;
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size_t kstart = 0;
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m_speciesData.clear();
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XML_Node& la = phaseNode->child("thermo").child("LatticeArray");
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std::vector<XML_Node*> lattices = la.getChildren("phase");
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for (size_t n = 0; n < m_lattice.size(); n++) {
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LatticePhase* lp = m_lattice[n];
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vector_fp constArr(lp->nElements());
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const vector_fp& aws = lp->atomicWeights();
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for (size_t es = 0; es < lp->nElements(); es++) {
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addElement(lp->elementName(es), aws[es], lp->atomicNumber(es),
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lp->entropyElement298(es), lp->elementType(es));
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}
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kstart = kk;
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for (size_t k = 0; k < lp->nSpecies(); k++) {
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addSpecies(lp->species(k));
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kk++;
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}
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// Add in the lattice stoichiometry constraint
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if (n > 0) {
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string econ = fmt::format("LC_{}_{}", n, id());
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size_t m = addElement(econ, 0.0, 0, 0.0, CT_ELEM_TYPE_LATTICERATIO);
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size_t mm = nElements();
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size_t nsp0 = m_lattice[0]->nSpecies();
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for (size_t k = 0; k < nsp0; k++) {
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m_speciesComp[k * mm + m] = -theta_[0];
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}
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for (size_t k = 0; k < lp->nSpecies(); k++) {
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size_t ks = kstart + k;
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m_speciesComp[ks * mm + m] = theta_[n];
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}
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}
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}
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}
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void LatticeSolidPhase::initThermo()
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{
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lkstart_.resize(m_lattice.size() + 1);
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size_t loc = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nsp = m_lattice[n]->nSpecies();
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lkstart_[n] = loc;
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for (size_t k = 0; k < nsp; k++) {
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m_x[loc] =m_lattice[n]->moleFraction(k) / (double) m_lattice.size();
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loc++;
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}
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lkstart_[n+1] = loc;
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}
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setMoleFractions(m_x.data());
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ThermoPhase::initThermo();
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}
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bool LatticeSolidPhase::addSpecies(shared_ptr<Species> spec)
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{
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bool added = ThermoPhase::addSpecies(spec);
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if (added) {
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m_x.push_back(0.0);
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tmpV_.push_back(0.0);
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}
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return added;
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}
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void LatticeSolidPhase::_updateThermo() const
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{
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doublereal tnow = temperature();
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if (m_tlast != tnow) {
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getMoleFractions(m_x.data());
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size_t strt = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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m_lattice[n]->setTemperature(tnow);
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m_lattice[n]->setMoleFractions(&m_x[strt]);
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m_lattice[n]->setPressure(m_press);
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strt += m_lattice[n]->nSpecies();
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}
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m_tlast = tnow;
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}
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}
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void LatticeSolidPhase::setLatticeMoleFractionsByName(int nn, const std::string& x)
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{
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m_lattice[nn]->setMoleFractionsByName(x);
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size_t loc = 0;
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for (size_t n = 0; n < m_lattice.size(); n++) {
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size_t nsp = m_lattice[n]->nSpecies();
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double ndens = m_lattice[n]->molarDensity();
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for (size_t k = 0; k < nsp; k++) {
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m_x[loc] = ndens * m_lattice[n]->moleFraction(k);
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loc++;
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}
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}
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setMoleFractions(m_x.data());
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}
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void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata)
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{
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eosdata._require("model","LatticeSolid");
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XML_Node& la = eosdata.child("LatticeArray");
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std::vector<XML_Node*> lattices = la.getChildren("phase");
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for (size_t n = 0; n < lattices.size(); n++) {
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m_lattice.push_back((LatticePhase*)newPhase(*lattices[n]));
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}
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std::vector<string> pnam;
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std::vector<string> pval;
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int np = getPairs(eosdata.child("LatticeStoichiometry"), pnam, pval);
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theta_.resize(m_lattice.size());
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for (int i = 0; i < np; i++) {
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double val = fpValueCheck(pval[i]);
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bool found = false;
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for (size_t j = 0; j < m_lattice.size(); j++) {
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ThermoPhase& tp = *m_lattice[j];
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string idj = tp.id();
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if (idj == pnam[i]) {
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theta_[j] = val;
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found = true;
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break;
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}
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}
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if (!found) {
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throw CanteraError("LatticeSolidPhase::setParametersFromXML", "not found");
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}
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}
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}
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void LatticeSolidPhase::modifyOneHf298SS(const size_t k, const doublereal Hf298New)
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{
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for (size_t n = 0; n < m_lattice.size(); n++) {
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if (lkstart_[n+1] < k) {
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size_t kk = k-lkstart_[n];
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SpeciesThermo& l_spthermo = m_lattice[n]->speciesThermo();
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l_spthermo.modifyOneHf298(kk, Hf298New);
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}
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}
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invalidateCache();
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_updateThermo();
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}
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} // End namespace Cantera
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