225 lines
7.2 KiB
C++
225 lines
7.2 KiB
C++
/*!
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* @file vcs_setMolesLinProg.cpp
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*/
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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_internal.h"
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#include "cantera/equil/vcs_VolPhase.h"
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#include "cantera/equil/vcs_species_thermo.h"
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#include "cantera/equil/vcs_solve.h"
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#include <cstdio>
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#include <cstdlib>
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#include <cmath>
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#include <iostream>
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#ifndef MAX
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#define MAX(x,y) (( (x) > (y) ) ? (x) : (y))
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#endif
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using namespace std;
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namespace VCSnonideal
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{
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#ifdef DEBUG_MODE
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static void printProgress(const vector<string> &spName,
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const vector<double> &soln,
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const vector<double> &ff)
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{
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int nsp = soln.size();
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double sum = 0.0;
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plogf(" --- Summary of current progress:\n");
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plogf(" --- Name Moles - SSGibbs \n");
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plogf(" -------------------------------------------------------------------------------------\n");
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for (int k = 0; k < nsp; k++) {
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plogf(" --- %20s %12.4g - %12.4g\n", spName[k].c_str(), soln[k], ff[k]);
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sum += soln[k] * ff[k];
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}
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plogf(" --- Total sum to be minimized = %g\n", sum);
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}
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#endif
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int VCS_SOLVE::vcs_setMolesLinProg()
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{
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size_t ik, irxn;
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double test = -1.0E-10;
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#ifdef DEBUG_MODE
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std::string pprefix(" --- seMolesLinProg ");
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if (m_debug_print_lvl >= 2) {
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plogf(" --- call setInitialMoles\n");
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}
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#endif
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// m_mu are standard state chemical potentials
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// Boolean on the end specifies standard chem potentials
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// m_mix->getValidChemPotentials(not_mu, DATA_PTR(m_mu), true);
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// -> This is already done coming into the routine.
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double dg_rt;
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int idir;
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double nu;
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double delta_xi, dxi_min = 1.0e10;
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bool redo = true;
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int retn;
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int iter = 0;
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bool abundancesOK = true;
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bool usedZeroedSpecies;
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std::vector<double> sm(m_numElemConstraints*m_numElemConstraints, 0.0);
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std::vector<double> ss(m_numElemConstraints, 0.0);
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std::vector<double> sa(m_numElemConstraints, 0.0);
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std::vector<double> wx(m_numElemConstraints, 0.0);
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std::vector<double> aw(m_numSpeciesTot, 0.0);
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for (ik = 0; ik < m_numSpeciesTot; ik++) {
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if (m_speciesUnknownType[ik] != VCS_SPECIES_INTERFACIALVOLTAGE) {
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m_molNumSpecies_old[ik] = MAX(0.0, m_molNumSpecies_old[ik]);
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}
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}
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
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}
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#endif
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while (redo) {
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if (!vcs_elabcheck(0)) {
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf("%s Mole numbers failing element abundances\n", pprefix.c_str());
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plogf("%sCall vcs_elcorr to attempt fix\n", pprefix.c_str());
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}
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#endif
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retn = vcs_elcorr(VCS_DATA_PTR(sm), VCS_DATA_PTR(wx));
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if (retn >= 2) {
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abundancesOK = false;
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} else {
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abundancesOK = true;
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}
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} else {
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abundancesOK = true;
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}
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/*
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* Now find the optimized basis that spans the stoichiometric
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* coefficient matrix, based on the current composition, m_molNumSpecies_old[]
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* We also calculate sc[][], the reaction matrix.
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*/
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retn = vcs_basopt(false, VCS_DATA_PTR(aw), VCS_DATA_PTR(sa),
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VCS_DATA_PTR(sm), VCS_DATA_PTR(ss),
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test, &usedZeroedSpecies);
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if (retn != VCS_SUCCESS) {
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return retn;
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}
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf("iteration %d\n", iter);
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}
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#endif
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redo = false;
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iter++;
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if (iter > 15) {
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break;
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}
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// loop over all reactions
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for (irxn = 0; irxn < m_numRxnTot; irxn++) {
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// dg_rt is the Delta_G / RT value for the reaction
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ik = m_numComponents + irxn;
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dg_rt = m_SSfeSpecies[ik];
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dxi_min = 1.0e10;
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const double* sc_irxn = m_stoichCoeffRxnMatrix[irxn];
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for (size_t jcomp = 0; jcomp < m_numElemConstraints; jcomp++) {
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dg_rt += m_SSfeSpecies[jcomp] * sc_irxn[jcomp];
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}
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// fwd or rev direction.
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// idir > 0 implies increasing the current species
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// idir < 0 implies decreasing the current species
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idir = (dg_rt < 0.0 ? 1 : -1);
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if (idir < 0) {
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dxi_min = m_molNumSpecies_old[ik];
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}
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for (size_t jcomp = 0; jcomp < m_numComponents; jcomp++) {
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nu = sc_irxn[jcomp];
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// set max change in progress variable by
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// non-negativity requirement
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if (nu*idir < 0) {
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delta_xi = fabs(m_molNumSpecies_old[jcomp]/nu);
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// if a component has nearly zero moles, redo
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// with a new set of components
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if (!redo) {
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if (delta_xi < 1.0e-10 && (m_molNumSpecies_old[ik] >= 1.0E-10)) {
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf(" --- Component too small: %s\n", m_speciesName[jcomp].c_str());
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}
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#endif
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redo = true;
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}
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}
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if (delta_xi < dxi_min) {
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dxi_min = delta_xi;
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}
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}
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}
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// step the composition by dxi_min, check against zero, since
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// we are zeroing components and species on every step.
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// Redo the iteration, if a component went from positive to zero on this step.
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double dsLocal = idir*dxi_min;
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m_molNumSpecies_old[ik] += dsLocal;
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m_molNumSpecies_old[ik] = MAX(0.0, m_molNumSpecies_old[ik]);
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for (size_t jcomp = 0; jcomp < m_numComponents; jcomp++) {
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bool full = false;
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if (m_molNumSpecies_old[jcomp] > 1.0E-15) {
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full = true;
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}
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m_molNumSpecies_old[jcomp] += sc_irxn[jcomp] * dsLocal;
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m_molNumSpecies_old[jcomp] = MAX(0.0, m_molNumSpecies_old[jcomp]);
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if (full) {
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if (m_molNumSpecies_old[jcomp] < 1.0E-60) {
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redo = true;
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}
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}
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}
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}
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// set the moles of the phase objects to match
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// updateMixMoles();
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// Update the phase objects with the contents of the m_molNumSpecies_old vector
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// vcs_updateVP(0);
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
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}
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#endif
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}
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl == 1) {
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printProgress(m_speciesName, m_molNumSpecies_old, m_SSfeSpecies);
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plogf(" --- setInitialMoles end\n");
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}
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#endif
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retn = 0;
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if (!abundancesOK) {
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retn = -1;
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} else if (iter > 15) {
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retn = 1;
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}
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return retn;
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}
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}
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