vcs_solve.cpp

/*!
 * @file vcs_solve.h
 *    Header file for the internal class that holds the problem.
 */
/*
 * Copyright (2005) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */


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

#include "cantera/equil/vcs_VolPhase.h"
#include "vcs_SpeciesProperties.h"
#include "vcs_species_thermo.h"

#include "cantera/base/clockWC.h"

#include <string>
#include <cstdlib>
#include <math.h>

using namespace std;

namespace VCSnonideal
{

int vcs_timing_print_lvl = 1;

VCS_SOLVE::VCS_SOLVE() :
    NSPECIES0(0),
    NPHASE0(0),
    m_numSpeciesTot(0),
    m_numElemConstraints(0),
    m_numComponents(0),
    m_numRxnTot(0),
    m_numSpeciesRdc(0),
    m_numRxnRdc(0),
    m_numRxnMinorZeroed(0),
    m_numPhases(0),
    m_doEstimateEquil(0),
    m_totalMolNum(0.0),
    m_temperature(0.0),
    m_pressurePA(0.0),
    m_tolmaj(0.0),
    m_tolmin(0.0),
    m_tolmaj2(0.0),
    m_tolmin2(0.0),
    m_unitsState(VCS_DIMENSIONAL_G),
    m_totalMoleScale(1.0),
    m_useActCoeffJac(0),
    m_totalVol(0.0),
    m_Faraday_dim(Cantera::ElectronCharge * Cantera::Avogadro),
    m_VCount(0),
    m_debug_print_lvl(0),
    m_timing_print_lvl(1),
    m_VCS_UnitsFormat(VCS_UNITS_UNITLESS)
{
}

//   Initialize the sizes within the VCS_SOLVE object

/*
 *    This resizes all of the internal arrays within the object. This routine
 *    operates in two modes. If all of the parameters are the same as it
 *    currently exists in the object, nothing is done by this routine; a quick
 *    exit is carried out and all of the data in the object persists.
 *
 *    IF any of the parameters are different than currently exists in the
 *    object, then all of the data in the object must be redone. It may not
 *    be zeroed, but it must be redone.
 *
 *  @param nspecies0     Number of species within the object
 *  @param nelements     Number of element constraints within the problem
 *  @param nphase0       Number of phases defined within the problem.
 *
 */
void VCS_SOLVE::vcs_initSizes(const size_t nspecies0, const size_t nelements,
                              const size_t nphase0)
{

    if (NSPECIES0 != 0) {
        if ((nspecies0 != NSPECIES0) || (nelements != m_numElemConstraints) || (nphase0 != NPHASE0)) {
            vcs_delete_memory();
        } else {
            return;
        }
    }

    NSPECIES0 = nspecies0;
    NPHASE0 = nphase0;
    m_numSpeciesTot = nspecies0;
    m_numElemConstraints = nelements;
    m_numComponents = nelements;

    string ser = "VCS_SOLVE: ERROR:\n\t";
    if (nspecies0 <= 0) {
        plogf("%s Number of species is nonpositive\n", ser.c_str());
        throw vcsError("VCS_SOLVE()",
                       ser + " Number of species is nonpositive\n",
                       VCS_PUB_BAD);
    }
    if (nelements <= 0) {
        plogf("%s Number of elements is nonpositive\n", ser.c_str());
        throw vcsError("VCS_SOLVE()",
                       ser + " Number of species is nonpositive\n",
                       VCS_PUB_BAD);
    }
    if (nphase0 <= 0) {
        plogf("%s Number of phases is nonpositive\n", ser.c_str());
        throw vcsError("VCS_SOLVE()",
                       ser + " Number of species is nonpositive\n",
                       VCS_PUB_BAD);
    }

    //vcs_priv_init(this);
    m_VCS_UnitsFormat = VCS_UNITS_UNITLESS;

    /*
     * We will initialize sc[] to note the fact that it needs to be
     * filled with meaningful information.
     */
    m_stoichCoeffRxnMatrix.resize(nspecies0, nelements, 0.0);

    m_scSize.resize(nspecies0, 0.0);
    m_spSize.resize(nspecies0, 1.0);

    m_SSfeSpecies.resize(nspecies0, 0.0);
    m_feSpecies_new.resize(nspecies0, 0.0);
    m_molNumSpecies_old.resize(nspecies0, 0.0);

    m_speciesUnknownType.resize(nspecies0, VCS_SPECIES_TYPE_MOLNUM);

    m_deltaMolNumPhase.resize(nspecies0, nphase0, 0.0);
    m_phaseParticipation.resize(nspecies0, nphase0, 0);
    m_phasePhi.resize(nphase0, 0.0);

    m_molNumSpecies_new.resize(nspecies0, 0.0);

    m_deltaGRxn_new.resize(nspecies0, 0.0);
    m_deltaGRxn_old.resize(nspecies0, 0.0);
    m_deltaGRxn_Deficient.resize(nspecies0, 0.0);
    m_deltaGRxn_tmp.resize(nspecies0, 0.0);
    m_deltaMolNumSpecies.resize(nspecies0, 0.0);

    m_feSpecies_old.resize(nspecies0, 0.0);
    m_elemAbundances.resize(nelements, 0.0);
    m_elemAbundancesGoal.resize(nelements, 0.0);

    m_tPhaseMoles_old.resize(nphase0, 0.0);
    m_tPhaseMoles_new.resize(nphase0, 0.0);
    m_deltaPhaseMoles.resize(nphase0, 0.0);
    m_TmpPhase.resize(nphase0, 0.0);
    m_TmpPhase2.resize(nphase0, 0.0);

    m_formulaMatrix.resize(nelements, nspecies0);

    TPhInertMoles.resize(nphase0, 0.0);

    /*
     * ind[] is an index variable that keep track of solution vector
     * rotations.
     */
    m_speciesMapIndex.resize(nspecies0, 0);
    m_speciesLocalPhaseIndex.resize(nspecies0, 0);
    /*
     *    IndEl[] is an index variable that keep track of element vector
     *    rotations.
     */
    m_elementMapIndex.resize(nelements, 0);

    /*
     *   ir[] is an index vector that keeps track of the irxn to species
     *   mapping. We can't fill it in until we know the number of c
     *   components in the problem
     */
    m_indexRxnToSpecies.resize(nspecies0, 0);

    /* Initialize all species to be major species */
    //m_rxnStatus.resize(nspecies0, 1);
    m_speciesStatus.resize(nspecies0, 1);

    m_SSPhase.resize(2*nspecies0, 0);
    m_phaseID.resize(nspecies0, 0);

    m_numElemConstraints  = nelements;

    m_elementName.resize(nelements, std::string(""));
    m_speciesName.resize(nspecies0, std::string(""));

    m_elType.resize(nelements, VCS_ELEM_TYPE_ABSPOS);

    m_elementActive.resize(nelements,  1);
    /*
     *    Malloc space for activity coefficients for all species
     *    -> Set it equal to one.
     */
    m_actConventionSpecies.resize(nspecies0, 0);
    m_phaseActConvention.resize(nphase0, 0);
    m_lnMnaughtSpecies.resize(nspecies0, 0.0);
    m_actCoeffSpecies_new.resize(nspecies0, 1.0);
    m_actCoeffSpecies_old.resize(nspecies0, 1.0);
    m_wtSpecies.resize(nspecies0, 0.0);
    m_chargeSpecies.resize(nspecies0, 0.0);
    m_speciesThermoList.resize(nspecies0, (VCS_SPECIES_THERMO*)0);

    /*
     *    Malloc Phase Info
     */
    m_VolPhaseList.resize(nphase0, 0);
    for (size_t iph = 0; iph < nphase0; iph++) {
        m_VolPhaseList[iph] = new vcs_VolPhase(this);
    }

    /*
     *        For Future expansion
     */
    m_useActCoeffJac = true;
    if (m_useActCoeffJac) {
        m_dLnActCoeffdMolNum.resize(nspecies0, nspecies0, 0.0);
    }

    m_PMVolumeSpecies.resize(nspecies0, 0.0);

    /*
     *        Malloc space for counters kept within vcs
     *
     */
    m_VCount    = new VCS_COUNTERS();
    vcs_counters_init(1);

    if (vcs_timing_print_lvl == 0) {
        m_timing_print_lvl = 0;
    }

    return;

}
/****************************************************************************/

// Destructor
VCS_SOLVE::~VCS_SOLVE()
{
    vcs_delete_memory();
}
/*****************************************************************************/

// Delete memory that isn't just resizeable STL containers
/*
 * This gets called by the destructor or by InitSizes().
 */
void VCS_SOLVE::vcs_delete_memory()
{
    size_t j;
    size_t nspecies = m_numSpeciesTot;

    for (j = 0; j < m_numPhases; j++) {
        delete m_VolPhaseList[j];
        m_VolPhaseList[j] = 0;
    }

    for (j = 0; j < nspecies; j++) {
        delete m_speciesThermoList[j];
        m_speciesThermoList[j] = 0;
    }

    delete m_VCount;
    m_VCount = 0;

    NSPECIES0 = 0;
    NPHASE0 = 0;
    m_numElemConstraints = 0;
    m_numComponents = 0;
}
/*****************************************************************************/

// Solve an equilibrium problem
/*
 *  This is the main interface routine to the equilibrium solver
 *
 * Input:
 *   @param vprob Object containing the equilibrium Problem statement
 *
 *   @param ifunc Determines the operation to be done: Valid values:
 *            0 -> Solve a new problem by initializing structures
 *                 first. An initial estimate may or may not have
 *                 been already determined. This is indicated in the
 *                 VCS_PROB structure.
 *            1 -> The problem has already been initialized and
 *                 set up. We call this routine to resolve it
 *                 using the problem statement and
 *                 solution estimate contained in
 *                 the VCS_PROB structure.
 *            2 -> Don't solve a problem. Destroy all the private
 *                 structures.
 *
 *  @param ipr Printing of results
 *     ipr = 1 -> Print problem statement and final results to
 *                standard output
 *           0 -> don't report on anything
 *  @param ip1 Printing of intermediate results
 *     ip1 = 1 -> Print intermediate results.
 *         = 0 -> No intermediate results printing
 *
 *  @param maxit  Maximum number of iterations for the algorithm
 *
 * Output:
 *
 *    @return
 *       nonzero value: failure to solve the problem at hand.
 *       zero : success
 */
int VCS_SOLVE::vcs(VCS_PROB* vprob, int ifunc, int ipr, int ip1, int maxit)
{
    int retn = 0, iconv = 0;
    size_t nspecies0, nelements0, nphase0;
    Cantera::clockWC tickTock;

    int  iprintTime = std::max(ipr, ip1);
    if (m_timing_print_lvl < iprintTime) {
        iprintTime = m_timing_print_lvl ;
    }

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

    if (ifunc == 0) {
        /*
         *         This function is called to create the private data
         *         using the public data.
         */
        nspecies0 = vprob->nspecies + 10;
        nelements0 = vprob->ne;
        nphase0 = vprob->NPhase;

        vcs_initSizes(nspecies0, nelements0, nphase0);

        if (retn != 0) {
            plogf("vcs_priv_alloc returned a bad status, %d: bailing!\n",
                  retn);
            return retn;
        }
        /*
         *         This function is called to copy the public data
         *         and the current problem specification
         *         into the current object's data structure.
         */
        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(ip1);
        if (retn != 0) {
            plogf("vcs_prep_oneTime returned a bad status, %d: bailing!\n",
                  retn);
            return retn;
        }
    }
    if (ifunc == 1) {
        /*
         *         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;
        }
    }
    if (ifunc != 2) {
        /*
         *        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;
        }

        /*
         *      Once we have defined the global internal data structure defining
         *      the problem, then we go ahead and solve the problem.
         *
         *   (right now, all we do is solve fixed T, P problems.
         *    Methods for other problem types will go in at this level.
         *    For example, solving for fixed T, V problems will involve
         *    a 2x2 Newton's method, using loops over vcs_TP() to
         *    calculate the residual and Jacobian)
         */
        iconv = vcs_TP(ipr, ip1, maxit, vprob->T, vprob->PresPA);

        /*
         *        If requested to print anything out, go ahead and do so;
         */
        if (ipr > 0) {
            vcs_report(iconv);
        }
        /*
         *        Copy the results of the run back to the VCS_PROB structure,
         *        which is returned to the user.
         */
        vcs_prob_update(vprob);
    }

    /*
     * Report on the time if requested to do so
     */
    double te = tickTock.secondsWC();
    m_VCount->T_Time_vcs += te;
    if (iprintTime > 0) {
        vcs_TCounters_report(m_timing_print_lvl);
    }
    /*
     *        Now, destroy the private data, if requested to do so
     *
     * FILL IN
     */

    if (iconv < 0) {
        plogf("ERROR: FAILURE its = %d!\n", m_VCount->Its);
    } else if (iconv == 1) {
        plogf("WARNING: RANGE SPACE ERROR encountered\n");
    }
    return iconv;
}
/*****************************************************************************/

// Fully specify the problem to be solved using VCS_PROB
/*
 *  Use the contents of the VCS_PROB to specify the contents of the
 *  private data, VCS_SOLVE.
 *
 *  @param pub  Pointer to VCS_PROB that will be used to
 *              initialize the current equilibrium problem
 */
int VCS_SOLVE::vcs_prob_specifyFully(const VCS_PROB* pub)
{
    vcs_VolPhase* Vphase = 0;
    const char* ser =
        "vcs_pub_to_priv ERROR :ill defined interface -> bailout:\n\t";

    /*
     *  First Check to see whether we have room for the current problem
     *  size
     */
    size_t nspecies  = pub->nspecies;
    if (NSPECIES0 < nspecies) {
        plogf("%sPrivate Data is dimensioned too small\n", ser);
        return VCS_PUB_BAD;
    }
    size_t nph = pub->NPhase;
    if (NPHASE0 < nph) {
        plogf("%sPrivate Data is dimensioned too small\n", ser);
        return VCS_PUB_BAD;
    }
    size_t nelements = pub->ne;
    if (m_numElemConstraints < nelements) {
        plogf("%sPrivate Data is dimensioned too small\n", ser);
        return VCS_PUB_BAD;
    }

    /*
     * OK, We have room. Now, transfer the integer numbers
     */
    m_numElemConstraints = nelements;
    m_numSpeciesTot = nspecies;
    m_numSpeciesRdc = m_numSpeciesTot;
    /*
     *  nc = number of components -> will be determined later.
     *       but set it to its maximum possible value here.
     */
    m_numComponents = nelements;
    /*
     *   m_numRxnTot = number of noncomponents, also equal to the
     *                 number of reactions
     *                 Note, it's possible that the number of elements is greater than
     *                 the number of species. In that case set the number of reactions
     *                 to zero.
     */
    if (nelements > nspecies) {
        m_numRxnTot = 0;
    } else {
        m_numRxnTot = nspecies - nelements;
    }
    m_numRxnRdc = m_numRxnTot;
    /*
     *  number of minor species rxn -> all species rxn are major at the start.
     */
    m_numRxnMinorZeroed = 0;
    /*
     *  NPhase = number of phases
     */
    m_numPhases = nph;

#ifdef DEBUG_MODE
    m_debug_print_lvl = pub->vcs_debug_print_lvl;
#else
    m_debug_print_lvl = std::min(2, pub->vcs_debug_print_lvl);
#endif

    /*
     * FormulaMatrix[] -> Copy the formula matrix over
     */
    for (size_t i = 0; i < nspecies; i++) {
        bool nonzero = false;
        for (size_t j = 0; j < nelements; j++) {
            if (pub->FormulaMatrix[j][i] != 0.0) {
                nonzero = true;
            }
            m_formulaMatrix[j][i] = pub->FormulaMatrix[j][i];
        }
        if (!nonzero) {
            plogf("vcs_prob_specifyFully:: species %d %s has a zero formula matrix!\n", i,
                  pub->SpName[i].c_str());
            return VCS_PUB_BAD;
        }
    }

    /*
     *  Copy over the species molecular weights
     */
    vcs_vdcopy(m_wtSpecies, pub->WtSpecies, nspecies);

    /*
     * Copy over the charges
     */
    vcs_vdcopy(m_chargeSpecies, pub->Charge, nspecies);

    /*
     * Malloc and Copy the VCS_SPECIES_THERMO structures
     *
     */
    for (size_t kspec = 0; kspec < nspecies; kspec++) {
        if (m_speciesThermoList[kspec] != NULL) {
            delete m_speciesThermoList[kspec];
        }
        VCS_SPECIES_THERMO* spf = pub->SpeciesThermo[kspec];
        m_speciesThermoList[kspec] = spf->duplMyselfAsVCS_SPECIES_THERMO();
        if (m_speciesThermoList[kspec] == NULL) {
            plogf(" duplMyselfAsVCS_SPECIES_THERMO returned an error!\n");
            return VCS_PUB_BAD;
        }
    }

    /*
     * Copy the species unknown type
     */
    vcs_icopy(VCS_DATA_PTR(m_speciesUnknownType),
              VCS_DATA_PTR(pub->SpeciesUnknownType), nspecies);

    /*
     *  iest => Do we have an initial estimate of the species mole numbers ?
     */
    m_doEstimateEquil = pub->iest;

    /*
     * w[] -> Copy the equilibrium mole number estimate if it exists.
     */
    if (pub->w.size() != 0) {
        vcs_vdcopy(m_molNumSpecies_old, pub->w, nspecies);
    } else {
        m_doEstimateEquil = -1;
        vcs_dzero(VCS_DATA_PTR(m_molNumSpecies_old), nspecies);
    }

    /*
     * Formulate the Goal Element Abundance Vector
     */
    if (pub->gai.size() != 0) {
        for (size_t i = 0; i < nelements; i++) {
            m_elemAbundancesGoal[i] = pub->gai[i];
            if (pub->m_elType[i] == VCS_ELEM_TYPE_LATTICERATIO) {
                if (m_elemAbundancesGoal[i] < 1.0E-10) {
                    m_elemAbundancesGoal[i] = 0.0;
                }
            }
        }
    } else {
        if (m_doEstimateEquil == 0) {
            double sum = 0;
            for (size_t j = 0; j < nelements; j++) {
                m_elemAbundancesGoal[j] = 0.0;
                for (size_t kspec = 0; kspec < nspecies; kspec++) {
                    if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
                        sum += m_molNumSpecies_old[kspec];
                        m_elemAbundancesGoal[j] += m_formulaMatrix[j][kspec] * m_molNumSpecies_old[kspec];
                    }
                }
                if (pub->m_elType[j] == VCS_ELEM_TYPE_LATTICERATIO) {
                    if (m_elemAbundancesGoal[j] < 1.0E-10 * sum) {
                        m_elemAbundancesGoal[j] = 0.0;
                    }
                }
            }
        } else {
            plogf("%sElement Abundances, m_elemAbundancesGoal[], not specified\n", ser);
            return VCS_PUB_BAD;
        }
    }

    /*
     * zero out values that will be filled in later
     */
    /*
     * TPhMoles[]      -> Untouched here. These will be filled in vcs_prep.c
     * TPhMoles1[]
     * DelTPhMoles[]
     *
     *
     * T, Pres, copy over here
     */
    if (pub->T  > 0.0) {
        m_temperature = pub->T;
    } else {
        m_temperature = 293.15;
    }
    if (pub->PresPA > 0.0) {
        m_pressurePA = pub->PresPA;
    } else {
        m_pressurePA = Cantera::OneAtm;
    }
    /*
     *   TPhInertMoles[] -> must be copied over here
     */
    for (size_t iph = 0; iph < nph; iph++) {
        Vphase = pub->VPhaseList[iph];
        TPhInertMoles[iph] = Vphase->totalMolesInert();
    }

    /*
     *  if__ : Copy over the units for the chemical potential
     */
    m_VCS_UnitsFormat = pub->m_VCS_UnitsFormat;

    /*
     *      tolerance requirements -> copy them over here and later
     */
    m_tolmaj = pub->tolmaj;
    m_tolmin = pub->tolmin;
    m_tolmaj2 = 0.01 * m_tolmaj;
    m_tolmin2 = 0.01 * m_tolmin;

    /*
     * m_speciesIndexVector[] is an index variable that keep track
     * of solution vector rotations.
     */
    for (size_t i = 0; i < nspecies; i++) {
        m_speciesMapIndex[i] = i;
    }

    /*
     *   IndEl[] is an index variable that keep track of element vector
     *   rotations.
     */
    for (size_t i = 0; i < nelements; i++) {
        m_elementMapIndex[i] = i;
    }

    /*
     *  Define all species to be major species, initially.
     */
    for (size_t i = 0; i < nspecies; i++) {
        // m_rxnStatus[i] = VCS_SPECIES_MAJOR;
        m_speciesStatus[i] = VCS_SPECIES_MAJOR;
    }
    /*
     * PhaseID: Fill in the species to phase mapping
     *             -> Check for bad values at the same time.
     */
    if (pub->PhaseID.size() != 0) {
        std::vector<size_t> numPhSp(nph, 0);
        for (size_t kspec = 0; kspec < nspecies; kspec++) {
            size_t iph = pub->PhaseID[kspec];
            if (iph >= nph) {
                plogf("%sSpecies to Phase Mapping, PhaseID, has a bad value\n",
                      ser);
                plogf("\tPhaseID[%d] = %d\n", kspec, iph);
                plogf("\tAllowed values: 0 to %d\n", nph - 1);
                return VCS_PUB_BAD;
            }
            m_phaseID[kspec] = pub->PhaseID[kspec];
            m_speciesLocalPhaseIndex[kspec] = numPhSp[iph];
            numPhSp[iph]++;
        }
        for (size_t iph = 0; iph < nph; iph++) {
            Vphase = pub->VPhaseList[iph];
            if (numPhSp[iph] != Vphase->nSpecies()) {
                plogf("%sNumber of species in phase %d, %s, doesn't match\n",
                      ser, iph, Vphase->PhaseName.c_str());
                return VCS_PUB_BAD;
            }
        }
    } else {
        if (m_numPhases == 1) {
            for (size_t kspec = 0; kspec < nspecies; kspec++) {
                m_phaseID[kspec] = 0;
                m_speciesLocalPhaseIndex[kspec] = kspec;
            }
        } else {
            plogf("%sSpecies to Phase Mapping, PhaseID, is not defined\n", ser);
            return VCS_PUB_BAD;
        }
    }

    /*
     *  Copy over the element types
     */
    m_elType.resize(nelements, VCS_ELEM_TYPE_ABSPOS);
    m_elementActive.resize(nelements, 1);

    /*
     *      Copy over the element names and types
     */
    for (size_t i = 0; i < nelements; i++) {
        m_elementName[i] = pub->ElName[i];
        m_elType[i] = pub->m_elType[i];
        m_elementActive[i] = pub->ElActive[i];
        if (!strncmp(m_elementName[i].c_str(), "cn_", 3)) {
            m_elType[i] = VCS_ELEM_TYPE_CHARGENEUTRALITY;
            if (pub->m_elType[i] != VCS_ELEM_TYPE_CHARGENEUTRALITY) {
                plogf("we have an inconsistency!\n");
                exit(EXIT_FAILURE);
            }
        }
    }

    for (size_t i = 0; i < nelements; i++) {
        if (m_elType[i] ==  VCS_ELEM_TYPE_CHARGENEUTRALITY) {
            if (m_elemAbundancesGoal[i] != 0.0) {
                if (fabs(m_elemAbundancesGoal[i]) > 1.0E-9) {
                    plogf("Charge neutrality condition %s is signicantly nonzero, %g. Giving up\n",
                          m_elementName[i].c_str(), m_elemAbundancesGoal[i]);
                    exit(EXIT_FAILURE);
                } else {
                    if (m_debug_print_lvl >= 2) {
                        plogf("Charge neutrality condition %s not zero, %g. Setting it zero\n",
                              m_elementName[i].c_str(), m_elemAbundancesGoal[i]);
                    }
                    m_elemAbundancesGoal[i] = 0.0;
                }

            }
        }
    }

    /*
     *      Copy over the species names
     */
    for (size_t i = 0; i < nspecies; i++) {
        m_speciesName[i] = pub->SpName[i];
    }
    /*
     *  Copy over all of the phase information
     *  Use the object's assignment operator
     */
    for (size_t iph = 0; iph < nph; iph++) {
        *(m_VolPhaseList[iph]) = *(pub->VPhaseList[iph]);
        /*
         * Fix up the species thermo pointer in the vcs_SpeciesThermo object
         * It should point to the species thermo pointer in the private
         * data space.
         */
        Vphase = m_VolPhaseList[iph];
        for (size_t k = 0; k < Vphase->nSpecies(); k++) {
            vcs_SpeciesProperties* sProp = Vphase->speciesProperty(k);
            size_t kT = Vphase->spGlobalIndexVCS(k);
            sProp->SpeciesThermo = m_speciesThermoList[kT];
        }
    }

    /*
     * Specify the Activity Convention information
     */
    for (size_t iph = 0; iph < nph; iph++) {
        Vphase = m_VolPhaseList[iph];
        m_phaseActConvention[iph] = Vphase->p_activityConvention;
        if (Vphase->p_activityConvention != 0) {
            /*
             * We assume here that species 0 is the solvent.
             * The solvent isn't on a unity activity basis
             * The activity for the solvent assumes that the
             * it goes to one as the species mole fraction goes to
             * one; i.e., it's really on a molarity framework.
             * So SpecLnMnaught[iSolvent] = 0.0, and the
             * loop below starts at 1, not 0.
             */
            size_t iSolvent = Vphase->spGlobalIndexVCS(0);
            double mnaught = m_wtSpecies[iSolvent] / 1000.;
            for (size_t k = 1; k < Vphase->nSpecies(); k++) {
                size_t kspec = Vphase->spGlobalIndexVCS(k);
                m_actConventionSpecies[kspec] = Vphase->p_activityConvention;
                m_lnMnaughtSpecies[kspec] = log(mnaught);
            }
        }
    }

    /*
     *      Copy the title info
     */
    if (pub->Title.size() == 0) {
        m_title = "Unspecified Problem Title";
    } else {
        m_title = pub->Title;
    }

    /*
     *  Copy the volume info
     */
    m_totalVol = pub->Vol;
    if (m_PMVolumeSpecies.size() != 0) {
        vcs_dcopy(VCS_DATA_PTR(m_PMVolumeSpecies), VCS_DATA_PTR(pub->VolPM), nspecies);
    }

    /*
     *      Return the success flag
     */
    return VCS_SUCCESS;
}
/*****************************************************************************/

//   Specify the problem to be solved using VCS_PROB, incrementally
/*
 *  Use the contents of the VCS_PROB to specify the contents of the
 *  private data, VCS_SOLVE.
 *
 *  It's assumed we are solving the same problem.
 *
 *  @param pub  Pointer to VCS_PROdB that will be used to
 *              initialize the current equilibrium problem
 */
int VCS_SOLVE::vcs_prob_specify(const VCS_PROB* pub)
{
    size_t kspec, k, i, j, iph;
    string yo("vcs_prob_specify ERROR: ");
    int retn = VCS_SUCCESS;
    bool status_change = false;

    m_temperature = pub->T;
    m_pressurePA = pub->PresPA;
    m_VCS_UnitsFormat = pub->m_VCS_UnitsFormat;
    m_doEstimateEquil = pub->iest;

    m_totalVol = pub->Vol;

    m_tolmaj = pub->tolmaj;
    m_tolmin = pub->tolmin;
    m_tolmaj2 = 0.01 * m_tolmaj;
    m_tolmin2 = 0.01 * m_tolmin;

    for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
        k = m_speciesMapIndex[kspec];
        m_molNumSpecies_old[kspec] = pub->w[k];
        m_molNumSpecies_new[kspec] = pub->mf[k];
        m_feSpecies_old[kspec] = pub->m_gibbsSpecies[k];
    }

    /*
     * Transfer the element abundance goals to the solve object
     */
    for (i = 0; i < m_numElemConstraints; i++) {
        j = m_elementMapIndex[i];
        m_elemAbundancesGoal[i] = pub->gai[j];
    }

    /*
     *  Try to do the best job at guessing at the title
     */
    if (pub->Title.size() == 0) {
        if (m_title.size() == 0) {
            m_title = "Unspecified Problem Title";
        }
    } else {
        m_title = pub->Title;
    }

    /*
     *   Copy over the phase information.
     *      -> For each entry in the phase structure, determine
     *         if that entry can change from its initial value
     *         Either copy over the new value or create an error
     *         condition.
     */

    for (iph = 0; iph < m_numPhases; iph++) {
        vcs_VolPhase* vPhase = m_VolPhaseList[iph];
        vcs_VolPhase* pub_phase_ptr = pub->VPhaseList[iph];

        if (vPhase->VP_ID_ != pub_phase_ptr->VP_ID_) {
            plogf("%sPhase numbers have changed:%d %d\n", yo.c_str(),
                  vPhase->VP_ID_, pub_phase_ptr->VP_ID_);
            retn = VCS_PUB_BAD;
        }

        if (vPhase->m_singleSpecies != pub_phase_ptr->m_singleSpecies) {
            plogf("%sSingleSpecies value have changed:%d %d\n", yo.c_str(),
                  vPhase->m_singleSpecies,
                  pub_phase_ptr->m_singleSpecies);
            retn = VCS_PUB_BAD;
        }

        if (vPhase->m_gasPhase != pub_phase_ptr->m_gasPhase) {
            plogf("%sGasPhase value have changed:%d %d\n", yo.c_str(),
                  vPhase->m_gasPhase,
                  pub_phase_ptr->m_gasPhase);
            retn = VCS_PUB_BAD;
        }

        vPhase->m_eqnState = pub_phase_ptr->m_eqnState;

        if (vPhase->nSpecies() != pub_phase_ptr->nSpecies()) {
            plogf("%sNVolSpecies value have changed:%d %d\n", yo.c_str(),
                  vPhase->nSpecies(),
                  pub_phase_ptr->nSpecies());
            retn = VCS_PUB_BAD;
        }

        if (vPhase->PhaseName != pub_phase_ptr->PhaseName) {
            plogf("%sPhaseName value have changed:%s %s\n", yo.c_str(),
                  vPhase->PhaseName.c_str(),
                  pub_phase_ptr->PhaseName.c_str());
            retn = VCS_PUB_BAD;
        }

        if (vPhase->totalMolesInert() != pub_phase_ptr->totalMolesInert()) {
            status_change = true;
        }
        /*
         * Copy over the number of inert moles if it has changed.
         */
        TPhInertMoles[iph] = pub_phase_ptr->totalMolesInert();
        vPhase->setTotalMolesInert(pub_phase_ptr->totalMolesInert());
        if (TPhInertMoles[iph] > 0.0) {
            vPhase->setExistence(2);
            vPhase->m_singleSpecies = false;
        }

        /*
         * Copy over the interfacial potential
         */
        double phi = pub_phase_ptr->electricPotential();
        vPhase->setElectricPotential(phi);
    }


    if (status_change) {
        vcs_SSPhase();
    }
    /*
     *   Calculate the total number of moles in all phases.
     */
    vcs_tmoles();

    return retn;
}
/*****************************************************************************/

// Transfer the results of the equilibrium calculation back to VCS_PROB
/*
 *   The VCS_PUB structure is  returned to the user.
 *
 *  @param pub  Pointer to VCS_PROB that will get the results of the
 *              equilibrium calculation transfered to it.
 */
int VCS_SOLVE::vcs_prob_update(VCS_PROB* pub)
{
    size_t k1 = 0;

    vcs_tmoles();
    m_totalVol = vcs_VolTotal(m_temperature, m_pressurePA,
                              VCS_DATA_PTR(m_molNumSpecies_old), VCS_DATA_PTR(m_PMVolumeSpecies));

    for (size_t i = 0; i < m_numSpeciesTot; ++i) {
        /*
         *         Find the index of I in the index vector, m_speciesIndexVector[].
         *         Call it K1 and continue.
         */
        for (size_t j = 0; j < m_numSpeciesTot; ++j) {
            k1 = j;
            if (m_speciesMapIndex[j] == i) {
                break;
            }
        }
        /*
         * - Switch the species data back from K1 into I
         */
        if (pub->SpeciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
            pub->w[i] = m_molNumSpecies_old[k1];
        } else {
            pub->w[i] = 0.0;
            // plogf("voltage species = %g\n", m_molNumSpecies_old[k1]);
        }
        //pub->mf[i] = m_molNumSpecies_new[k1];
        pub->m_gibbsSpecies[i] = m_feSpecies_old[k1];
        pub->VolPM[i] = m_PMVolumeSpecies[k1];
    }

    pub->T    = m_temperature;
    pub->PresPA = m_pressurePA;
    pub->Vol  = m_totalVol;
    size_t kT = 0;
    for (size_t iph = 0; iph < pub->NPhase; iph++) {
        vcs_VolPhase* pubPhase = pub->VPhaseList[iph];
        vcs_VolPhase* vPhase = m_VolPhaseList[iph];
        pubPhase->setTotalMolesInert(vPhase->totalMolesInert());
        pubPhase->setTotalMoles(vPhase->totalMoles());
        pubPhase->setElectricPotential(vPhase->electricPotential());
        double sumMoles = pubPhase->totalMolesInert();
        pubPhase->setMoleFractionsState(vPhase->totalMoles(),
                                        VCS_DATA_PTR(vPhase->moleFractions()),
                                        VCS_STATECALC_TMP);
        const std::vector<double> & mfVector = pubPhase->moleFractions();
        for (size_t k = 0; k < pubPhase->nSpecies(); k++) {
            kT = pubPhase->spGlobalIndexVCS(k);
            pub->mf[kT] = mfVector[k];
            if (pubPhase->phiVarIndex() == k) {
                k1 = vPhase->spGlobalIndexVCS(k);
                double tmp = m_molNumSpecies_old[k1];
                if (! vcs_doubleEqual(pubPhase->electricPotential() , tmp)) {
                    plogf("We have an inconsistency in voltage, %g, %g\n",
                          pubPhase->electricPotential(), tmp);
                    exit(EXIT_FAILURE);
                }
            }

            if (! vcs_doubleEqual(pub->mf[kT], vPhase->molefraction(k))) {
                plogf("We have an inconsistency in mole fraction, %g, %g\n",
                      pub->mf[kT], vPhase->molefraction(k));
                exit(EXIT_FAILURE);
            }
            if (pubPhase->speciesUnknownType(k) != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
                sumMoles +=  pub->w[kT];
            }
        }
        if (! vcs_doubleEqual(sumMoles, vPhase->totalMoles())) {
            plogf("We have an inconsistency in total moles, %g %g\n",
                  sumMoles, pubPhase->totalMoles());
            exit(EXIT_FAILURE);
        }

    }

    pub->m_Iterations            = m_VCount->Its;
    pub->m_NumBasisOptimizations = m_VCount->Basis_Opts;

    return VCS_SUCCESS;
}
/*****************************************************************************/

// Initialize the internal counters
/*
 * Initialize the internal counters containing the subroutine call
 * values and times spent in the subroutines.
 *
 *  ifunc = 0     Initialize only those counters appropriate for the top of
 *                vcs_solve_TP().
 *        = 1     Initialize all counters.
 */
void VCS_SOLVE::vcs_counters_init(int ifunc)
{
    m_VCount->Its = 0;
    m_VCount->Basis_Opts = 0;
    m_VCount->Time_vcs_TP = 0.0;
    m_VCount->Time_basopt = 0.0;
    if (ifunc) {
        m_VCount->T_Its = 0;
        m_VCount->T_Basis_Opts = 0;
        m_VCount->T_Calls_Inest = 0;
        m_VCount->T_Calls_vcs_TP = 0;
        m_VCount->T_Time_vcs_TP = 0.0;
        m_VCount->T_Time_basopt = 0.0;
        m_VCount->T_Time_inest = 0.0;
        m_VCount->T_Time_vcs = 0.0;
    }
}
/**************************************************************************/

//    Calculation of the total volume and the partial molar volumes
/*
 *  This function calculates the partial molar volume
 *  for all species, kspec, in the thermo problem
 *  at the temperature TKelvin and pressure, Pres, pres is in atm.
 *  And, it calculates the total volume of the combined system.
 *
 * Input
 * ---------------
 *    @param tkelvin   Temperature in kelvin()
 *    @param pres      Pressure in Pascal
 *    @param w         w[] is thevector containing the current mole numbers
 *                     in units of kmol.
 *
 * Output
 * ----------------
 *    @param volPM[]    For species in all phase, the entries are the
 *                      partial molar volumes units of M**3 / kmol.
 *
 *    @return           The return value is the total volume of
 *                      the entire system in units of m**3.
 */
double VCS_SOLVE::vcs_VolTotal(const double tkelvin, const double pres,
                               const double w[], double volPM[])
{
    double VolTot = 0.0;
    for (size_t iphase = 0; iphase < m_numPhases; iphase++) {
        vcs_VolPhase* Vphase = m_VolPhaseList[iphase];
        Vphase->setState_TP(tkelvin, pres);
        Vphase->setMolesFromVCS(VCS_STATECALC_OLD, w);
        double Volp = Vphase->sendToVCS_VolPM(volPM);
        VolTot += Volp;
    }
    return VolTot;
}
/****************************************************************************/


}