7eb939dc5f
This means that the VCS_SPECIES_THERMO and vcs_VolPhase classes no longer need to be able to be copied.
74 lines
2.2 KiB
C++
74 lines
2.2 KiB
C++
//! @file vcs_TP.cpp
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// This file is part of Cantera. See License.txt in the top-level directory or
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// at http://www.cantera.org/license.txt for license and copyright information.
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#include "cantera/equil/vcs_solve.h"
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#include "cantera/equil/vcs_VolPhase.h"
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namespace Cantera
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{
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int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg)
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{
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// Store the temperature and pressure in the private global variables
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m_temperature = T_arg;
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m_pressurePA = pres_arg;
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// Evaluate the standard state free energies
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// at the current temperatures and pressures.
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int iconv = vcs_evalSS_TP(ipr, ip1, m_temperature, pres_arg);
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// Prepare the problem data: nondimensionalize the free energies using the
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// divisor, R * T
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vcs_nondim_TP();
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// Prep the fe field
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vcs_fePrep_TP();
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// Decide whether we need an initial estimate of the solution If so, go get
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// one. If not, then
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if (m_doEstimateEquil) {
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int retn = vcs_inest_TP();
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if (retn != VCS_SUCCESS) {
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plogf("vcs_inest_TP returned a failure flag\n");
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}
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}
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// Solve the problem at a fixed Temperature and Pressure (all information
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// concerning Temperature and Pressure has already been derived. The free
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// energies are now in dimensionless form.)
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iconv = vcs_solve_TP(ipr, ip1, maxit);
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// Redimensionalize the free energies using the reverse of vcs_nondim to add
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// back units.
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vcs_redim_TP();
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// Return the convergence success flag.
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return iconv;
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}
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int VCS_SOLVE::vcs_evalSS_TP(int ipr, int ip1, double Temp, double pres)
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{
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for (size_t iph = 0; iph < m_numPhases; iph++) {
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vcs_VolPhase* vph = m_VolPhaseList[iph].get();
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vph->setState_TP(m_temperature, m_pressurePA);
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vph->sendToVCS_GStar(&m_SSfeSpecies[0]);
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}
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return VCS_SUCCESS;
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}
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void VCS_SOLVE::vcs_fePrep_TP()
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{
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for (size_t i = 0; i < m_nsp; ++i) {
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// For single species phases, initialize the chemical potential with the
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// value of the standard state chemical potential. This value doesn't
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// change during the calculation
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if (m_SSPhase[i]) {
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m_feSpecies_old[i] = m_SSfeSpecies[i];
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m_feSpecies_new[i] = m_SSfeSpecies[i];
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}
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}
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}
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}
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