vcs_prep.cpp

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/**
 *  @file vcs_prep.cpp
 *    This file contains some prepatory functions.
 */

/*
 * 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 "cantera/equil/vcs_internal.h"
#include "cantera/equil/vcs_prob.h"
#include "cantera/equil/vcs_VolPhase.h"
#include "vcs_SpeciesProperties.h"

#include <cstdio>
#include <cstdlib>
#include <cmath>

namespace VCSnonideal
{


//  Calculate the status of single species phases.
void VCS_SOLVE::vcs_SSPhase()
{
    size_t iph;
    vcs_VolPhase* Vphase;

    std::vector<int> numPhSpecies(m_numPhases, 0);

    for (size_t kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
        numPhSpecies[m_phaseID[kspec]]++;
    }
    /*
     *           Handle the special case of a single species in a phase that
     *           has been earmarked as a multispecies phase.
     *           Treat that species as a single-species phase
     */
    for (iph = 0; iph < m_numPhases; iph++) {
        Vphase = m_VolPhaseList[iph];
        Vphase->m_singleSpecies = false;
        if (TPhInertMoles[iph] > 0.0) {
            Vphase->setExistence(2);
        }
        if (numPhSpecies[iph] <= 1) {
            if (TPhInertMoles[iph] == 0.0) {
                Vphase->m_singleSpecies = true;
            }
        }
    }

    /*
     *  Fill in some useful arrays here that have to do with the
     *  static information concerning the phase ID of species.
     *       SSPhase = Boolean indicating whether a species is in a
     *                 single species phase or not.
     */
    for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) {
        iph = m_phaseID[kspec];
        Vphase = m_VolPhaseList[iph];
        if (Vphase->m_singleSpecies) {
            m_SSPhase[kspec] = true;
        } else {
            m_SSPhase[kspec] = false;
        }
    }
}
/*****************************************************************************/

//  This routine is mostly concerned with changing the private data
//  to be consistent with what's needed for solution. It is called one
//  time for each new problem structure definition.
/*
 *  This routine is always followed by vcs_prep(). Therefore, tasks
 *  that need to be done for every call to vcsc() should be placed in
 *  vcs_prep() and not in this routine.
 *
 *  The problem structure refers to:
 *
 *     the number and identity of the species.
 *     the formula matrix and thus the number of components.
 *     the number and identity of the phases.
 *     the equation of state
 *     the method and parameters for determining the standard state
 *     The method and parameters for determining the activity coefficients.
 *
 * Tasks:
 *    0) Fill in the SSPhase[] array.
 *    1) Check to see if any multispecies phases actually have only one
 *       species in that phase. If true, reassign that phase and species
 *       to be a single-species phase.
 *    2) Determine the number of components in the problem if not already
 *       done so. During this process the order of the species is changed
 *       in the private data structure. All references to the species
 *       properties must employ the ind[] index vector.
 *
 *  @param printLvl Print level of the routine
 *
 *  @return the return code
 *        VCS_SUCCESS = everything went OK
 *
 */
int VCS_SOLVE::vcs_prep_oneTime(int printLvl)
{
    size_t kspec, i;
    int retn = VCS_SUCCESS;
    double pres, test;
    double* aw, *sa, *sm, *ss;
    bool modifiedSoln = false;
    bool conv;

    m_debug_print_lvl = printLvl;


    /*
     *  Calculate the Single Species status of phases
     *  Also calculate the number of species per phase
     */
    vcs_SSPhase();

    /*
     *      Set an initial estimate for the number of noncomponent species
     *      equal to nspecies - nelements. This may be changed below
     */
    if (m_numElemConstraints > m_numSpeciesTot) {
      m_numRxnTot = 0;
    } else {
      m_numRxnTot = m_numSpeciesTot - m_numElemConstraints;
    }
    m_numRxnRdc = m_numRxnTot;
    m_numSpeciesRdc = m_numSpeciesTot;
    for (i = 0; i < m_numRxnRdc; ++i) {
        m_indexRxnToSpecies[i] = m_numElemConstraints + i;
    }

    for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
        size_t pID = m_phaseID[kspec];
        size_t spPhIndex = m_speciesLocalPhaseIndex[kspec];
        vcs_VolPhase* vPhase =  m_VolPhaseList[pID];
        vcs_SpeciesProperties* spProp = vPhase->speciesProperty(spPhIndex);
        double sz = 0.0;
        size_t eSize = spProp->FormulaMatrixCol.size();
        for (size_t e = 0; e < eSize; e++) {
            sz += fabs(spProp->FormulaMatrixCol[e]);
        }
        if (sz > 0.0) {
            m_spSize[kspec] = sz;
        } else {
            m_spSize[kspec] = 1.0;
        }
    }

    /* ***************************************************** */
    /* **** DETERMINE THE NUMBER OF COMPONENTS ************* */
    /* ***************************************************** */

    /*
     *       Obtain a valid estimate of the mole fraction. This will
     *       be used as an initial ordering vector for prioritizing
     *       which species are defined as components.
     *
     *       If a mole number estimate was supplied from the
     *       input file, use that mole number estimate.
     *
     *       If a solution estimate wasn't supplied from the input file,
     *       supply an initial estimate for the mole fractions
     *       based on the relative reverse ordering of the
     *       chemical potentials.
     *
     *       For voltage unknowns, set these to zero for the moment.
     */
    test = -1.0e-10;
    if (m_doEstimateEquil < 0) {
        double sum  = 0.0;
        for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
            if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) {
                sum += fabs(m_molNumSpecies_old[kspec]);
            }
        }
        if (fabs(sum) < 1.0E-6) {
            modifiedSoln = true;
            if (m_pressurePA <= 0.0) {
                pres = 1.01325E5;
            } else {
                pres = m_pressurePA;
            }
            retn = vcs_evalSS_TP(0, 0, m_temperature, pres);
            for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
                if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_MOLNUM) {
                    m_molNumSpecies_old[kspec] = - m_SSfeSpecies[kspec];
                } else {
                    m_molNumSpecies_old[kspec] = 0.0;
                }
            }
        }
        test = -1.0e20;
    }

    /*
     *      NC = number of components is in the vcs.h common block
     *     This call to BASOPT doesn't calculate the stoichiometric
     *     reaction matrix.
     */
    std::vector<double> awSpace(m_numSpeciesTot + (m_numElemConstraints + 2)*(m_numElemConstraints), 0.0);
    aw = VCS_DATA_PTR(awSpace);
    if (aw == NULL) {
        plogf("vcs_prep_oneTime: failed to get memory: global bailout\n");
        return VCS_NOMEMORY;
    }
    sa = aw + m_numSpeciesTot;
    sm = sa + m_numElemConstraints;
    ss = sm + (m_numElemConstraints)*(m_numElemConstraints);
    retn = vcs_basopt(true, aw, sa, sm, ss, test, &conv);
    if (retn != VCS_SUCCESS) {
        plogf("vcs_prep_oneTime:");
        plogf(" Determination of number of components failed: %d\n",
              retn);
        plogf("          Global Bailout!\n");
        return retn;
    }

    if (m_numSpeciesTot >= m_numComponents) {
        m_numRxnTot = m_numRxnRdc = m_numSpeciesTot - m_numComponents;
        for (i = 0; i < m_numRxnRdc; ++i) {
            m_indexRxnToSpecies[i] = m_numComponents + i;
        }
    } else {
        m_numRxnTot = m_numRxnRdc = 0;
    }

    /*
     *   The elements might need to be rearranged.
     */
    awSpace.resize(m_numElemConstraints + (m_numElemConstraints + 2)*(m_numElemConstraints), 0.0);
    aw = VCS_DATA_PTR(awSpace);
    sa = aw + m_numElemConstraints;
    sm = sa + m_numElemConstraints;
    ss = sm + (m_numElemConstraints)*(m_numElemConstraints);
    retn = vcs_elem_rearrange(aw, sa, sm, ss);
    if (retn != VCS_SUCCESS) {
        plogf("vcs_prep_oneTime:");
        plogf(" Determination of element reordering failed: %d\n",
              retn);
        plogf("          Global Bailout!\n");
        return retn;
    }

    // If we mucked up the solution unknowns because they were all
    // zero to start with, set them back to zero here
    if (modifiedSoln) {
        for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
            m_molNumSpecies_old[kspec] = 0.0;
        }
    }
    return VCS_SUCCESS;
}

/*****************************************************************************/

// Prepare the object for re-solution
/*
 *  This routine is mostly concerned with changing the private data
 *  to be consistent with that needed for solution. It is called for
 *  every invocation of the vcs_solve() except for the cleanup invocation.
 *
 * Tasks:
 *  1)  Initialization of arrays to zero.
 *  2)  Calculate total number of moles in all phases
 *
 *  return code
 *     VCS_SUCCESS = everything went OK
 *     VCS_PUB_BAD = There is an irreconcilable difference in the
 *                   public data structure from when the problem was
 *                   initially set up.
 */
int VCS_SOLVE::vcs_prep()
{
    /*
     *        Initialize various arrays in the data to zero
     */
    vcs_vdzero(m_feSpecies_old, m_numSpeciesTot);
    vcs_vdzero(m_feSpecies_new, m_numSpeciesTot);
    vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot);
    vcs_dzero(&(m_deltaMolNumPhase[0][0]), m_numSpeciesTot * m_numPhases);
    vcs_izero(&(m_phaseParticipation[0][0]), m_numSpeciesTot * m_numPhases);
    vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), m_numPhases);
    vcs_dzero(VCS_DATA_PTR(m_tPhaseMoles_new), m_numPhases);
    /*
     *   Calculate the total number of moles in all phases.
     */
    vcs_tmoles();
    return VCS_SUCCESS;
}

/*****************************************************************************/

//  In this routine, we check for things that will cause the algorithm
//  to fail.
/*
 *  We check to see if the problem is well posed. If it is not, we return
 *  false and print out error conditions.
 *
 *  Current there is one condition. If all the element abundances are
 *  zero, the algorithm will fail
 *
 * @param vprob   VCS_PROB pointer to the definition of the equilibrium
 *                problem
 *
 * @return  If true, the problem is well-posed. If false, the problem
 *          is not well posed.
 */
bool VCS_SOLVE::vcs_wellPosed(VCS_PROB* vprob)
{
    double sum = 0.0;
    for (size_t e = 0; e < vprob->ne; e++) {
        sum = sum + vprob->gai[e];
    }
    if (sum < 1.0E-20) {
        plogf("vcs_wellPosed: Element abundance is close to zero\n");
        return false;
    }
    return true;
}

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