void ThermoPhase::getdlnActCoeffdlnN_numderiv(const size_t ld, doublereal* const dlnActCoeffdlnN)
{
double deltaMoles_j = 0.0;
double pres = pressure();
// Evaluate the current base activity coefficients if necessary
vector_fp ActCoeff_Base(m_kk);
getActivityCoefficients(ActCoeff_Base.data());
vector_fp Xmol_Base(m_kk);
getMoleFractions(Xmol_Base.data());
// Make copies of ActCoeff and Xmol_ for use in taking differences
vector_fp ActCoeff(m_kk);
vector_fp Xmol(m_kk);
double v_totalMoles = 1.0;
double TMoles_base = v_totalMoles;
// Loop over the columns species to be deltad
for (size_t j = 0; j < m_kk; j++) {
// Calculate a value for the delta moles of species j
// -> Note Xmol_[] and Tmoles are always positive or zero quantities.
// -> experience has shown that you always need to make the deltas
// greater than needed to change the other mole fractions in order
// to capture some effects.
double moles_j_base = v_totalMoles * Xmol_Base[j];
deltaMoles_j = 1.0E-7 * moles_j_base + v_totalMoles * 1.0E-13 + 1.0E-150;
// Now, update the total moles in the phase and all of the mole
// fractions based on this.
v_totalMoles = TMoles_base + deltaMoles_j;
for (size_t k = 0; k < m_kk; k++) {
Xmol[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
}
Xmol[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
// Go get new values for the activity coefficients.
// -> Note this calls setState_PX();
setState_PX(pres, Xmol.data());
getActivityCoefficients(ActCoeff.data());
// Calculate the column of the matrix
double* const lnActCoeffCol = dlnActCoeffdlnN + ld * j;
for (size_t k = 0; k < m_kk; k++) {
lnActCoeffCol[k] = (2*moles_j_base + deltaMoles_j) *(ActCoeff[k] - ActCoeff_Base[k]) /
((ActCoeff[k] + ActCoeff_Base[k]) * deltaMoles_j);
}
// Revert to the base case Xmol_, v_totalMoles
v_totalMoles = TMoles_base;
Xmol = Xmol_Base;
}
setState_PX(pres, Xmol_Base.data());
}
void ThermoPhase::getLnActivityCoefficients(doublereal* lnac) const
{
getActivityCoefficients(lnac);
for (size_t k = 0; k < m_kk; k++) {
lnac[k] = std::log(lnac[k]);
}
}
void MaskellSolidSolnPhase::getActivityConcentrations(doublereal* c) const
{
getActivityCoefficients(c);
for (size_t sp = 0; sp < m_kk; ++sp) {
c[sp] *= moleFraction(sp);
}
}
void GibbsExcessVPSSTP::getActivities(doublereal* ac) const {
getActivityCoefficients(ac);
getMoleFractions(DATA_PTR(moleFractions_));
for (int k = 0; k < m_kk; k++) {
ac[k] *= moleFractions_[k];
}
}
void ThermoPhase::getCsvReportData(std::vector<std::string>& names,
std::vector<vector_fp>& data) const
{
names.clear();
data.assign(10, vector_fp(nSpecies()));
names.push_back("X");
getMoleFractions(&data[0][0]);
names.push_back("Y");
getMassFractions(&data[1][0]);
names.push_back("Chem. Pot (J/kmol)");
getChemPotentials(&data[2][0]);
names.push_back("Activity");
getActivities(&data[3][0]);
names.push_back("Act. Coeff.");
getActivityCoefficients(&data[4][0]);
names.push_back("Part. Mol Enthalpy (J/kmol)");
getPartialMolarEnthalpies(&data[5][0]);
names.push_back("Part. Mol. Entropy (J/K/kmol)");
getPartialMolarEntropies(&data[6][0]);
names.push_back("Part. Mol. Energy (J/kmol)");
getPartialMolarIntEnergies(&data[7][0]);
names.push_back("Part. Mol. Cp (J/K/kmol");
getPartialMolarCp(&data[8][0]);
names.push_back("Part. Mol. Cv (J/K/kmol)");
getPartialMolarVolumes(&data[9][0]);
}