vcs_solve_phaseStability.cpp

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//! @file vcs_solve_phaseStability.cpp

// This file is part of Cantera. See License.txt in the top-level directory or
// at http://www.cantera.org/license.txt for license and copyright information.

#include "cantera/equil/vcs_solve.h"
#include "cantera/equil/vcs_prob.h"

using namespace std;

namespace Cantera
{

int VCS_SOLVE::vcs_PS(VCS_PROB* vprob, int iphase, int printLvl, double& feStable)
{
    warn_deprecated("VCS_SOLVE::vcs_PS",
                    "Broken and unused. To be removed after Cantera 2.3.");
    // ifunc determines the problem type
    int ifunc = 0;

    // This function is called to create the private data using the public data.
    size_t nspecies0 = vprob->nspecies + 10;
    size_t nelements0 = vprob->ne;
    size_t nphase0 = vprob->NPhase;
    vcs_initSizes(nspecies0, nelements0, nphase0);

    if (ifunc < 0 || ifunc > 2) {
        plogf("vcs: Unrecognized value of ifunc, %d: bailing!\n",
              ifunc);
        return VCS_PUB_BAD;
    }

    // This function is called to copy the public data and the current problem
    // specification into the current object's data structure.
    int retn = vcs_prob_specifyFully(vprob);
    if (retn != 0) {
        plogf("vcs_pub_to_priv returned a bad status, %d: bailing!\n",
              retn);
        return retn;
    }

    // Prep the problem data
    //    - adjust the identity of any phases
    //    - determine the number of components in the problem
    retn = vcs_prep_oneTime(printLvl);
    if (retn != 0) {
        plogf("vcs_prep_oneTime returned a bad status, %d: bailing!\n",
              retn);
        return retn;
    }

    // This function is called to copy the current problem into the current
    // object's data structure.
    retn = vcs_prob_specify(vprob);
    if (retn != 0) {
        plogf("vcs_prob_specify returned a bad status, %d: bailing!\n",
              retn);
        return retn;
    }

    // Prep the problem data for this particular instantiation of the problem
    retn = vcs_prep();
    if (retn != VCS_SUCCESS) {
        plogf("vcs_prep returned a bad status, %d: bailing!\n", retn);
        return retn;
    }

    // Check to see if the current problem is well posed.
    if (!vcs_wellPosed(vprob)) {
        plogf("vcs has determined the problem is not well posed: Bailing\n");
        return VCS_PUB_BAD;
    }

    // Store the temperature and pressure in the private global variables
    m_temperature = vprob->T;
    m_pressurePA = vprob->PresPA;

    // Evaluate the standard state free energies at the current temperatures and
    // pressures.
    vcs_evalSS_TP(printLvl, printLvl, m_temperature, m_pressurePA);

    // Prepare the problem data: nondimensionalize the free energies using the
    // divisor, R * T
    vcs_nondim_TP();

    // Prep the fe field
    vcs_fePrep_TP();

    // Solve the problem at a fixed Temperature and Pressure (all information
    // concerning Temperature and Pressure has already been derived. The free
    // energies are now in dimensionless form.)
    int iStab = vcs_solve_phaseStability(iphase, ifunc, feStable, printLvl);

    // Redimensionalize the free energies using the reverse of vcs_nondim to add
    // back units.
    vcs_redim_TP();

    vcs_prob_update(vprob);

    // Return the convergence success flag.
    return iStab;
}

int VCS_SOLVE::vcs_solve_phaseStability(const int iph, const int ifunc,
                                        double& funcVal,
                                        int printLvl)
{
    warn_deprecated("VCS_SOLVE::vcs_solve_phaseStability",
                    "Broken and unused. To be removed after Cantera 2.3.");
    double test = -1.0E-10;
    bool usedZeroedSpecies;

    vector_fp sm(m_numElemConstraints*m_numElemConstraints, 0.0);
    vector_fp ss(m_numElemConstraints, 0.0);
    vector_fp sa(m_numElemConstraints, 0.0);
    vector_fp aw(m_numSpeciesTot, 0.0);
    vector_fp wx(m_numElemConstraints, 0.0);

    vcs_basopt(false, &aw[0], &sa[0], &sm[0], &ss[0],
               test, &usedZeroedSpecies);
    vcs_evaluate_speciesType();

    vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
    if (printLvl > 3) {
        vcs_printSpeciesChemPot(VCS_STATECALC_OLD);
    }
    vcs_deltag(0, true, VCS_STATECALC_OLD);

    if (printLvl > 3) {
        vcs_printDeltaG(VCS_STATECALC_OLD);
    }
    m_deltaGRxn_Deficient = m_deltaGRxn_old;
    funcVal = vcs_phaseStabilityTest(iph);
    if (funcVal > 0.0) {
        return 1;
    } else {
        return 0;
    }
}

}