144 lines
4.2 KiB
C++
144 lines
4.2 KiB
C++
//! @file vcs_solve_phaseStability.cpp
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/*
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* Copyright (2005) Sandia Corporation. Under the terms of
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* Contract DE-AC04-94AL85000 with Sandia Corporation, the
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* U.S. Government retains certain rights in this software.
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*/
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#include "cantera/equil/vcs_solve.h"
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#include "cantera/equil/vcs_prob.h"
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using namespace std;
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namespace Cantera
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{
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int VCS_SOLVE::vcs_PS(VCS_PROB* vprob, int iphase, int printLvl, double& feStable)
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{
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// ifunc determines the problem type
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int ifunc = 0;
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int iStab = 0;
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// This function is called to create the private data using the public data.
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size_t nspecies0 = vprob->nspecies + 10;
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size_t nelements0 = vprob->ne;
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size_t nphase0 = vprob->NPhase;
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vcs_initSizes(nspecies0, nelements0, nphase0);
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if (ifunc < 0 || ifunc > 2) {
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plogf("vcs: Unrecognized value of ifunc, %d: bailing!\n",
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ifunc);
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return VCS_PUB_BAD;
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}
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// This function is called to copy the public data and the current problem
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// specification into the current object's data structure.
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int retn = vcs_prob_specifyFully(vprob);
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if (retn != 0) {
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plogf("vcs_pub_to_priv returned a bad status, %d: bailing!\n",
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retn);
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return retn;
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}
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// Prep the problem data
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// - adjust the identity of any phases
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// - determine the number of components in the problem
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retn = vcs_prep_oneTime(printLvl);
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if (retn != 0) {
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plogf("vcs_prep_oneTime returned a bad status, %d: bailing!\n",
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retn);
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return retn;
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}
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// This function is called to copy the current problem into the current
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// object's data structure.
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retn = vcs_prob_specify(vprob);
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if (retn != 0) {
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plogf("vcs_prob_specify returned a bad status, %d: bailing!\n",
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retn);
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return retn;
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}
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// Prep the problem data for this particular instantiation of the problem
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retn = vcs_prep();
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if (retn != VCS_SUCCESS) {
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plogf("vcs_prep returned a bad status, %d: bailing!\n", retn);
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return retn;
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}
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// Check to see if the current problem is well posed.
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if (!vcs_wellPosed(vprob)) {
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plogf("vcs has determined the problem is not well posed: Bailing\n");
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return VCS_PUB_BAD;
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}
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// Store the temperature and pressure in the private global variables
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m_temperature = vprob->T;
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m_pressurePA = vprob->PresPA;
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// Evaluate the standard state free energies at the current temperatures and
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// pressures.
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vcs_evalSS_TP(printLvl, printLvl, m_temperature, m_pressurePA);
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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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// 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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iStab = vcs_solve_phaseStability(iphase, ifunc, feStable, printLvl);
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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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vcs_prob_update(vprob);
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// Return the convergence success flag.
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return iStab;
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}
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int VCS_SOLVE::vcs_solve_phaseStability(const int iph, const int ifunc,
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double& funcVal,
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int printLvl)
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{
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double test = -1.0E-10;
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bool usedZeroedSpecies;
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int iStab = 0;
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vector_fp sm(m_numElemConstraints*m_numElemConstraints, 0.0);
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vector_fp ss(m_numElemConstraints, 0.0);
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vector_fp sa(m_numElemConstraints, 0.0);
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vector_fp aw(m_numSpeciesTot, 0.0);
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vector_fp wx(m_numElemConstraints, 0.0);
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vcs_basopt(false, &aw[0], &sa[0], &sm[0], &ss[0],
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test, &usedZeroedSpecies);
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vcs_evaluate_speciesType();
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vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
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if (printLvl > 3) {
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vcs_printSpeciesChemPot(VCS_STATECALC_OLD);
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}
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vcs_deltag(0, true, VCS_STATECALC_OLD);
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if (printLvl > 3) {
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vcs_printDeltaG(VCS_STATECALC_OLD);
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}
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m_deltaGRxn_Deficient = m_deltaGRxn_old;
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funcVal = vcs_phaseStabilityTest(iph);
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if (funcVal > 0.0) {
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iStab = 1;
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} else {
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iStab = 0;
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}
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return iStab;
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}
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}
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