double vcs_VolPhase::AC_calc_one(size_t kspec) const
{
if (! m_UpToDate_AC) {
_updateActCoeff();
}
return ActCoeff[kspec];
}
double vcs_VolPhase::AC_calc_one(size_t kspec) const
{
warn_deprecated("vcs_VolPhase::AC_calc_one",
"Unused. To be removed after Cantera 2.3.");
if (! m_UpToDate_AC) {
_updateActCoeff();
}
return ActCoeff[kspec];
}
void vcs_VolPhase::sendToVCS_ActCoeff(const int vcsStateStatus,
double* const AC)
{
updateFromVCS_MoleNumbers(vcsStateStatus);
if (!m_UpToDate_AC) {
_updateActCoeff();
}
for (size_t k = 0; k < m_numSpecies; k++) {
size_t kglob = IndSpecies[k];
AC[kglob] = ActCoeff[k];
}
}
void vcs_VolPhase::_updateLnActCoeffJac()
{
double phaseTotalMoles = v_totalMoles;
if (phaseTotalMoles < 1.0E-14) {
phaseTotalMoles = 1.0;
}
/*
* Evaluate the current base activity coefficients if necessary
*/
if (!m_UpToDate_AC) {
_updateActCoeff();
}
if (!TP_ptr) {
return;
}
TP_ptr->getdlnActCoeffdlnN(m_numSpecies, &np_dLnActCoeffdMolNumber(0,0));
for (size_t j = 0; j < m_numSpecies; j++) {
double moles_j_base = phaseTotalMoles * Xmol_[j];
double* const np_lnActCoeffCol = np_dLnActCoeffdMolNumber.ptrColumn(j);
if (moles_j_base < 1.0E-200) {
moles_j_base = 1.0E-7 * moles_j_base + 1.0E-13 * phaseTotalMoles + 1.0E-150;
}
for (size_t k = 0; k < m_numSpecies; k++) {
np_lnActCoeffCol[k] = np_lnActCoeffCol[k] * phaseTotalMoles / moles_j_base;
}
}
double deltaMoles_j = 0.0;
// Make copies of ActCoeff and Xmol_ for use in taking differences
std::vector<double> ActCoeff_Base(ActCoeff);
std::vector<double> Xmol_Base(Xmol_);
double TMoles_base = phaseTotalMoles;
/*
* Loop over the columns species to be deltad
*/
for (size_t j = 0; j < m_numSpecies; j++) {
/*
* Calculate a value for the delta moles of species j
* -> Note Xmol_[] and Tmoles are always positive or zero
* quantities.
*/
double moles_j_base = phaseTotalMoles * Xmol_Base[j];
deltaMoles_j = 1.0E-7 * moles_j_base + 1.0E-13 * phaseTotalMoles + 1.0E-150;
/*
* Now, update the total moles in the phase and all of the
* mole fractions based on this.
*/
phaseTotalMoles = TMoles_base + deltaMoles_j;
for (size_t k = 0; k < m_numSpecies; k++) {
Xmol_[k] = Xmol_Base[k] * TMoles_base / phaseTotalMoles;
}
Xmol_[j] = (moles_j_base + deltaMoles_j) / phaseTotalMoles;
/*
* Go get new values for the activity coefficients.
* -> Note this calls setState_PX();
*/
_updateMoleFractionDependencies();
_updateActCoeff();
/*
* Revert to the base case Xmol_, v_totalMoles
*/
v_totalMoles = TMoles_base;
Xmol_ = Xmol_Base;
}
/*
* Go get base values for the activity coefficients.
* -> Note this calls setState_TPX() again;
* -> Just wanted to make sure that cantera is in sync
* with VolPhase after this call.
*/
setMoleFractions(VCS_DATA_PTR(Xmol_Base));
_updateMoleFractionDependencies();
_updateActCoeff();
}
