83e38480d6
By throwing an exception, Cantera is better behaved when used within other applications, e.g. as in the case of the Matlab and Python interfaces.
954 lines
33 KiB
C++
954 lines
33 KiB
C++
/*
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* @file: solveSP.cpp Implicit surface site concentration solver
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*/
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/*
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* Copyright 2004 Sandia Corporation. Under the terms of Contract
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* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
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* retains certain rights in this software.
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* See file License.txt for licensing information.
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*/
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#include "cantera/kinetics/solveSP.h"
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#include "cantera/base/clockWC.h"
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#include <cstdio>
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using namespace std;
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namespace Cantera
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{
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/***************************************************************************
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* STATIC ROUTINES DEFINED IN THIS FILE
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***************************************************************************/
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static doublereal calc_damping(doublereal* x, doublereal* dx, size_t dim, int*);
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static doublereal calcWeightedNorm(const doublereal [], const doublereal dx[], size_t);
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/***************************************************************************
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* solveSP Class Definitions
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***************************************************************************/
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solveSP::solveSP(ImplicitSurfChem* surfChemPtr, int bulkFunc) :
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m_SurfChemPtr(surfChemPtr),
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m_objects(surfChemPtr->getObjects()),
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m_neq(0),
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m_bulkFunc(bulkFunc),
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m_numSurfPhases(0),
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m_numTotSurfSpecies(0),
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m_numBulkPhasesSS(0),
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m_numTotBulkSpeciesSS(0),
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m_atol(1.0E-15),
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m_rtol(1.0E-4),
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m_maxstep(1000),
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m_maxTotSpecies(0),
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m_ioflag(0)
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{
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m_numSurfPhases = 0;
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size_t numPossibleSurfPhases = m_objects.size();
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for (size_t n = 0; n < numPossibleSurfPhases; n++) {
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InterfaceKinetics* m_kin = m_objects[n];
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size_t surfPhaseIndex = m_kin->surfacePhaseIndex();
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if (surfPhaseIndex != npos) {
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m_numSurfPhases++;
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m_indexKinObjSurfPhase.push_back(n);
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m_kinObjPhaseIDSurfPhase.push_back(surfPhaseIndex);
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} else {
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throw CanteraError("solveSP",
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"InterfaceKinetics object has no surface phase");
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}
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ThermoPhase* tp = &(m_kin->thermo(surfPhaseIndex));
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SurfPhase* sp = dynamic_cast<SurfPhase*>(tp);
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if (!sp) {
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throw CanteraError("solveSP",
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"Inconsistent ThermoPhase object within "
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"InterfaceKinetics object");
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}
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m_ptrsSurfPhase.push_back(sp);
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size_t nsp = sp->nSpecies();
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m_nSpeciesSurfPhase.push_back(nsp);
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m_numTotSurfSpecies += nsp;
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}
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/*
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* We rely on ordering to figure things out
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*/
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m_numBulkPhasesSS = 0;
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if (bulkFunc == BULK_DEPOSITION) {
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m_neq = m_numTotSurfSpecies + m_numTotBulkSpeciesSS;
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} else {
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m_neq = m_numTotSurfSpecies;
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}
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m_maxTotSpecies = 0;
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for (size_t n = 0; n < m_numSurfPhases; n++) {
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size_t tsp = m_objects[n]->nTotalSpecies();
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m_maxTotSpecies = std::max(m_maxTotSpecies, tsp);
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}
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m_maxTotSpecies = std::max(m_maxTotSpecies, m_neq);
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m_netProductionRatesSave.resize(m_maxTotSpecies, 0.0);
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m_numEqn1.resize(m_maxTotSpecies, 0.0);
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m_numEqn2.resize(m_maxTotSpecies, 0.0);
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m_XMolKinSpecies.resize(m_maxTotSpecies, 0.0);
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m_CSolnSave.resize(m_neq, 0.0);
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m_spSurfLarge.resize(m_numSurfPhases, 0);
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m_kinSpecIndex.resize(m_numTotSurfSpecies + m_numTotBulkSpeciesSS, 0);
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m_kinObjIndex.resize(m_numTotSurfSpecies + m_numTotBulkSpeciesSS, 0);
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m_eqnIndexStartSolnPhase.resize(m_numSurfPhases + m_numBulkPhasesSS, 0);
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size_t kindexSP = 0;
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size_t isp, k, nsp, kstart;
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for (isp = 0; isp < m_numSurfPhases; isp++) {
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size_t iKinObject = m_indexKinObjSurfPhase[isp];
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InterfaceKinetics* m_kin = m_objects[iKinObject];
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size_t surfPhaseIndex = m_kinObjPhaseIDSurfPhase[isp];
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kstart = m_kin->kineticsSpeciesIndex(0, surfPhaseIndex);
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nsp = m_nSpeciesSurfPhase[isp];
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m_eqnIndexStartSolnPhase[isp] = kindexSP;
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for (k = 0; k < nsp; k++, kindexSP++) {
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m_kinSpecIndex[kindexSP] = kstart + k;
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m_kinObjIndex[kindexSP] = isp;
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}
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}
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// Dimension solution vector
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size_t dim1 = std::max<size_t>(1, m_neq);
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m_CSolnSP.resize(dim1, 0.0);
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m_CSolnSPInit.resize(dim1, 0.0);
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m_CSolnSPOld.resize(dim1, 0.0);
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m_wtResid.resize(dim1, 0.0);
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m_wtSpecies.resize(dim1, 0.0);
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m_resid.resize(dim1, 0.0);
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m_Jac.resize(dim1, dim1, 0.0);
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}
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solveSP::~solveSP()
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{
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}
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int solveSP::solveSurfProb(int ifunc, doublereal time_scale, doublereal TKelvin,
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doublereal PGas, doublereal reltol, doublereal abstol)
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{
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doublereal EXTRA_ACCURACY = 0.001;
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if (ifunc == SFLUX_JACOBIAN) {
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EXTRA_ACCURACY *= 0.001;
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}
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int info = 0;
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int label_t=-1; /* Species IDs for time control */
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int label_d = -1; /* Species IDs for damping control */
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int label_t_old=-1;
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doublereal label_factor = 1.0;
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int iter=0; // iteration number on numlinear solver
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int iter_max=1000; // maximum number of nonlinear iterations
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doublereal deltaT = 1.0E-10; // Delta time step
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doublereal damp=1.0, tmp;
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// Weighted L2 norm of the residual. Currently, this is only
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// used for IO purposes. It doesn't control convergence.
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doublereal resid_norm;
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doublereal inv_t = 0.0;
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doublereal t_real = 0.0, update_norm = 1.0E6;
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bool do_time = false, not_converged = true;
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m_ioflag = std::min(m_ioflag, 1);
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/*
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* Set the initial value of the do_time parameter
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*/
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if (ifunc == SFLUX_INITIALIZE || ifunc == SFLUX_TRANSIENT) {
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do_time = true;
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}
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/*
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* Store the initial guess for the surface problem in the soln vector,
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* CSoln, and in an separate vector CSolnInit.
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*/
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size_t loc = 0;
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for (size_t n = 0; n < m_numSurfPhases; n++) {
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SurfPhase* sf_ptr = m_ptrsSurfPhase[n];
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sf_ptr->getConcentrations(DATA_PTR(m_numEqn1));
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size_t nsp = m_nSpeciesSurfPhase[n];
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for (size_t k = 0; k <nsp; k++) {
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m_CSolnSP[loc] = m_numEqn1[k];
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loc++;
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}
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}
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std::copy(m_CSolnSP.begin(), m_CSolnSP.end(), m_CSolnSPInit.begin());
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// Calculate the largest species in each phase
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evalSurfLarge(DATA_PTR(m_CSolnSP));
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if (m_ioflag) {
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print_header(m_ioflag, ifunc, time_scale, true, reltol, abstol,
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TKelvin, PGas, DATA_PTR(m_netProductionRatesSave),
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DATA_PTR(m_XMolKinSpecies));
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}
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/*
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* Quick return when there isn't a surface problem to solve
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*/
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if (m_neq == 0) {
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not_converged = false;
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update_norm = 0.0;
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}
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/* ------------------------------------------------------------------
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* Start of Newton's method
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* ------------------------------------------------------------------
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*/
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while (not_converged && iter < iter_max) {
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iter++;
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/*
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* Store previous iteration's solution in the old solution vector
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*/
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std::copy(m_CSolnSP.begin(), m_CSolnSP.end(), m_CSolnSPOld.begin());
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/*
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* Evaluate the largest surface species for each surface phase every
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* 5 iterations.
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*/
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if (iter%5 == 4) {
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evalSurfLarge(DATA_PTR(m_CSolnSP));
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}
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/*
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* Calculate the value of the time step
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* - heuristics to stop large oscillations in deltaT
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*/
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if (do_time) {
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/* don't hurry increase in time step at the same time as damping */
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if (damp < 1.0) {
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label_factor = 1.0;
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}
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tmp = calc_t(DATA_PTR(m_netProductionRatesSave),
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DATA_PTR(m_XMolKinSpecies),
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&label_t, &label_t_old, &label_factor, m_ioflag);
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if (iter < 10) {
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inv_t = tmp;
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} else if (tmp > 2.0*inv_t) {
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inv_t = 2.0*inv_t;
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} else {
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inv_t = tmp;
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}
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/*
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* Check end condition
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*/
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if (ifunc == SFLUX_TRANSIENT) {
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tmp = t_real + 1.0/inv_t;
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if (tmp > time_scale) {
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inv_t = 1.0/(time_scale - t_real);
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}
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}
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} else {
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/* make steady state calc a step of 1 million seconds to
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prevent singular jacobians for some pathological cases */
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inv_t = 1.0e-6;
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}
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deltaT = 1.0/inv_t;
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/*
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* Call the routine to numerically evaluation the jacobian
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* and residual for the current iteration.
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*/
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resjac_eval(m_Jac, DATA_PTR(m_resid), DATA_PTR(m_CSolnSP),
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DATA_PTR(m_CSolnSPOld), do_time, deltaT);
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/*
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* Calculate the weights. Make sure the calculation is carried
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* out on the first iteration.
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*/
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if (iter%4 == 1) {
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calcWeights(DATA_PTR(m_wtSpecies), DATA_PTR(m_wtResid),
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m_Jac, DATA_PTR(m_CSolnSP), abstol, reltol);
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}
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/*
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* Find the weighted norm of the residual
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*/
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resid_norm = calcWeightedNorm(DATA_PTR(m_wtResid),
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DATA_PTR(m_resid), m_neq);
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/*
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* Solve Linear system. The solution is in resid[]
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*/
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info = m_Jac.factor();
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if (info==0) {
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m_Jac.solve(&m_resid[0]);
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}
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/*
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* Force convergence if residual is small to avoid
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* "nan" results from the linear solve.
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*/
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else {
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if (m_ioflag) {
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printf("solveSurfSS: Zero pivot, assuming converged: %g (%d)\n",
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resid_norm, info);
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}
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for (size_t jcol = 0; jcol < m_neq; jcol++) {
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m_resid[jcol] = 0.0;
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}
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/* print out some helpful info */
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if (m_ioflag > 1) {
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printf("-----\n");
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printf("solveSurfProb: iter %d t_real %g delta_t %g\n\n",
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iter,t_real, 1.0/inv_t);
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printf("solveSurfProb: init guess, current concentration,"
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"and prod rate:\n");
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for (size_t jcol = 0; jcol < m_neq; jcol++) {
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printf("\t%s %g %g %g\n", int2str(jcol).c_str(),
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m_CSolnSPInit[jcol], m_CSolnSP[jcol],
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m_netProductionRatesSave[m_kinSpecIndex[jcol]]);
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}
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printf("-----\n");
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}
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if (do_time) {
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t_real += time_scale;
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}
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}
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/*
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* Calculate the Damping factor needed to keep all unknowns
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* between 0 and 1, and not allow too large a change (factor of 2)
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* in any unknown.
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*/
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damp = calc_damping(DATA_PTR(m_CSolnSP), DATA_PTR(m_resid), m_neq, &label_d);
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/*
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* Calculate the weighted norm of the update vector
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* Here, resid is the delta of the solution, in concentration
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* units.
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*/
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update_norm = calcWeightedNorm(DATA_PTR(m_wtSpecies),
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DATA_PTR(m_resid), m_neq);
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/*
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* Update the solution vector and real time
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* Crop the concentrations to zero.
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*/
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for (size_t irow = 0; irow < m_neq; irow++) {
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m_CSolnSP[irow] -= damp * m_resid[irow];
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}
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for (size_t irow = 0; irow < m_neq; irow++) {
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m_CSolnSP[irow] = std::max(0.0, m_CSolnSP[irow]);
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}
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updateState(DATA_PTR(m_CSolnSP));
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if (do_time) {
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t_real += damp/inv_t;
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}
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if (m_ioflag) {
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printIteration(m_ioflag, damp, label_d, label_t, inv_t, t_real, iter,
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update_norm, resid_norm,
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DATA_PTR(m_netProductionRatesSave),
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DATA_PTR(m_CSolnSP), DATA_PTR(m_resid),
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DATA_PTR(m_XMolKinSpecies), DATA_PTR(m_wtSpecies),
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m_neq, do_time);
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}
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if (ifunc == SFLUX_TRANSIENT) {
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not_converged = (t_real < time_scale);
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} else {
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if (do_time) {
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if (t_real > time_scale ||
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(resid_norm < 1.0e-7 &&
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update_norm*time_scale/t_real < EXTRA_ACCURACY)) {
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do_time = false;
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}
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} else {
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not_converged = ((update_norm > EXTRA_ACCURACY) ||
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(resid_norm > EXTRA_ACCURACY));
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}
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}
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} /* End of Newton's Method while statement */
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/*
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* End Newton's method. If not converged, print error message and
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* recalculate sdot's at equal site fractions.
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*/
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if (not_converged) {
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if (m_ioflag) {
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printf("#$#$#$# Error in solveSP $#$#$#$ \n");
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printf("Newton iter on surface species did not converge, "
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"update_norm = %e \n", update_norm);
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printf("Continuing anyway\n");
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}
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}
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/*
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* Decide on what to return in the solution vector
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* - right now, will always return the last solution
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* no matter how bad
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*/
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if (m_ioflag) {
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fun_eval(DATA_PTR(m_resid), DATA_PTR(m_CSolnSP), DATA_PTR(m_CSolnSPOld),
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false, deltaT);
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resid_norm = calcWeightedNorm(DATA_PTR(m_wtResid),
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DATA_PTR(m_resid), m_neq);
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printFinal(m_ioflag, damp, label_d, label_t, inv_t, t_real, iter,
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update_norm, resid_norm, DATA_PTR(m_netProductionRatesSave),
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DATA_PTR(m_CSolnSP), DATA_PTR(m_resid),
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DATA_PTR(m_XMolKinSpecies), DATA_PTR(m_wtSpecies),
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DATA_PTR(m_wtResid), m_neq, do_time,
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TKelvin, PGas);
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}
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/*
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* Return with the appropriate flag
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*/
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if (update_norm > 1.0) {
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return -1;
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}
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return 1;
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}
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void solveSP::updateState(const doublereal* CSolnSP)
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{
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size_t loc = 0;
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for (size_t n = 0; n < m_numSurfPhases; n++) {
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m_ptrsSurfPhase[n]->setConcentrations(CSolnSP + loc);
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loc += m_nSpeciesSurfPhase[n];
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}
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}
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void solveSP::updateMFSolnSP(doublereal* XMolSolnSP)
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{
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for (size_t isp = 0; isp < m_numSurfPhases; isp++) {
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size_t keqnStart = m_eqnIndexStartSolnPhase[isp];
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m_ptrsSurfPhase[isp]->getMoleFractions(XMolSolnSP + keqnStart);
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}
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}
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void solveSP::updateMFKinSpecies(doublereal* XMolKinSpecies, int isp)
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{
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InterfaceKinetics* m_kin = m_objects[isp];
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size_t nph = m_kin->nPhases();
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for (size_t iph = 0; iph < nph; iph++) {
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size_t ksi = m_kin->kineticsSpeciesIndex(0, iph);
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ThermoPhase& thref = m_kin->thermo(iph);
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thref.getMoleFractions(XMolKinSpecies + ksi);
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}
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}
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void solveSP::evalSurfLarge(const doublereal* CSolnSP)
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{
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size_t kindexSP = 0;
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for (size_t isp = 0; isp < m_numSurfPhases; isp++) {
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size_t nsp = m_nSpeciesSurfPhase[isp];
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doublereal Clarge = CSolnSP[kindexSP];
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m_spSurfLarge[isp] = 0;
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kindexSP++;
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for (size_t k = 1; k < nsp; k++, kindexSP++) {
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if (CSolnSP[kindexSP] > Clarge) {
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Clarge = CSolnSP[kindexSP];
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m_spSurfLarge[isp] = k;
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}
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}
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}
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}
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void solveSP::fun_eval(doublereal* resid, const doublereal* CSoln,
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const doublereal* CSolnOld, const bool do_time,
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const doublereal deltaT)
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{
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size_t isp, nsp, kstart, k, kindexSP, kins, kspecial;
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doublereal lenScale = 1.0E-9;
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doublereal sd = 0.0;
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doublereal grRate;
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if (m_numSurfPhases > 0) {
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/*
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* update the surface concentrations with the input surface
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* concentration vector
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*/
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updateState(CSoln);
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/*
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* Get the net production rates of all of the species in the
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* surface kinetics mechanism
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*
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* HKM Should do it here for all kinetics objects so that
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* bulk will eventually work.
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*/
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if (do_time) {
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kindexSP = 0;
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for (isp = 0; isp < m_numSurfPhases; isp++) {
|
|
nsp = m_nSpeciesSurfPhase[isp];
|
|
InterfaceKinetics* kinPtr = m_objects[isp];
|
|
size_t surfIndex = kinPtr->surfacePhaseIndex();
|
|
kstart = kinPtr->kineticsSpeciesIndex(0, surfIndex);
|
|
kins = kindexSP;
|
|
kinPtr->getNetProductionRates(DATA_PTR(m_netProductionRatesSave));
|
|
for (k = 0; k < nsp; k++, kindexSP++) {
|
|
resid[kindexSP] =
|
|
(CSoln[kindexSP] - CSolnOld[kindexSP]) / deltaT
|
|
- m_netProductionRatesSave[kstart + k];
|
|
}
|
|
|
|
kspecial = kins + m_spSurfLarge[isp];
|
|
sd = m_ptrsSurfPhase[isp]->siteDensity();
|
|
resid[kspecial] = sd;
|
|
for (k = 0; k < nsp; k++) {
|
|
resid[kspecial] -= CSoln[kins + k];
|
|
}
|
|
}
|
|
} else {
|
|
kindexSP = 0;
|
|
for (isp = 0; isp < m_numSurfPhases; isp++) {
|
|
nsp = m_nSpeciesSurfPhase[isp];
|
|
InterfaceKinetics* kinPtr = m_objects[isp];
|
|
size_t surfIndex = kinPtr->surfacePhaseIndex();
|
|
kstart = kinPtr->kineticsSpeciesIndex(0, surfIndex);
|
|
kins = kindexSP;
|
|
kinPtr->getNetProductionRates(DATA_PTR(m_netProductionRatesSave));
|
|
for (k = 0; k < nsp; k++, kindexSP++) {
|
|
resid[kindexSP] = - m_netProductionRatesSave[kstart + k];
|
|
}
|
|
kspecial = kins + m_spSurfLarge[isp];
|
|
sd = m_ptrsSurfPhase[isp]->siteDensity();
|
|
resid[kspecial] = sd;
|
|
for (k = 0; k < nsp; k++) {
|
|
resid[kspecial] -= CSoln[kins + k];
|
|
}
|
|
}
|
|
}
|
|
|
|
if (m_bulkFunc == BULK_DEPOSITION) {
|
|
kindexSP = m_numTotSurfSpecies;
|
|
for (isp = 0; isp < m_numBulkPhasesSS; isp++) {
|
|
doublereal* XBlk = DATA_PTR(m_numEqn1);
|
|
nsp = m_nSpeciesSurfPhase[isp];
|
|
size_t surfPhaseIndex = m_indexKinObjSurfPhase[isp];
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
grRate = 0.0;
|
|
kstart = m_kin->kineticsSpeciesIndex(0, surfPhaseIndex);
|
|
for (k = 0; k < nsp; k++) {
|
|
if (m_netProductionRatesSave[kstart + k] > 0.0) {
|
|
grRate += m_netProductionRatesSave[kstart + k];
|
|
}
|
|
}
|
|
resid[kindexSP] = m_bulkPhasePtrs[isp]->molarDensity();
|
|
for (k = 0; k < nsp; k++) {
|
|
resid[kindexSP] -= CSoln[kindexSP + k];
|
|
}
|
|
if (grRate > 0.0) {
|
|
for (k = 1; k < nsp; k++) {
|
|
if (m_netProductionRatesSave[kstart + k] > 0.0) {
|
|
resid[kindexSP + k] = XBlk[k] * grRate
|
|
- m_netProductionRatesSave[kstart + k];
|
|
} else {
|
|
resid[kindexSP + k] = XBlk[k] * grRate;
|
|
}
|
|
}
|
|
} else {
|
|
grRate = 1.0E-6;
|
|
grRate += fabs(m_netProductionRatesSave[kstart + k]);
|
|
for (k = 1; k < nsp; k++) {
|
|
resid[kindexSP + k] = grRate * (XBlk[k] - 1.0/nsp);
|
|
}
|
|
}
|
|
if (do_time) {
|
|
for (k = 1; k < nsp; k++) {
|
|
resid[kindexSP + k] +=
|
|
lenScale / deltaT *
|
|
(CSoln[kindexSP + k]- CSolnOld[kindexSP + k]);
|
|
}
|
|
}
|
|
kindexSP += nsp;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
void solveSP::resjac_eval(SquareMatrix& jac,
|
|
doublereal resid[], doublereal CSoln[],
|
|
const doublereal CSolnOld[], const bool do_time,
|
|
const doublereal deltaT)
|
|
{
|
|
size_t kColIndex = 0, nsp, jsp, i, kCol;
|
|
doublereal dc, cSave, sd;
|
|
/*
|
|
* Calculate the residual
|
|
*/
|
|
fun_eval(resid, CSoln, CSolnOld, do_time, deltaT);
|
|
/*
|
|
* Now we will look over the columns perturbing each unknown.
|
|
*/
|
|
for (jsp = 0; jsp < m_numSurfPhases; jsp++) {
|
|
nsp = m_nSpeciesSurfPhase[jsp];
|
|
sd = m_ptrsSurfPhase[jsp]->siteDensity();
|
|
for (kCol = 0; kCol < nsp; kCol++) {
|
|
cSave = CSoln[kColIndex];
|
|
dc = std::max(1.0E-10 * sd, fabs(cSave) * 1.0E-7);
|
|
CSoln[kColIndex] += dc;
|
|
fun_eval(DATA_PTR(m_numEqn2), CSoln, CSolnOld, do_time, deltaT);
|
|
for (i = 0; i < m_neq; i++) {
|
|
jac(i, kColIndex) = (m_numEqn2[i] - resid[i])/dc;
|
|
}
|
|
CSoln[kColIndex] = cSave;
|
|
kColIndex++;
|
|
}
|
|
}
|
|
|
|
if (m_bulkFunc == BULK_DEPOSITION) {
|
|
for (jsp = 0; jsp < m_numBulkPhasesSS; jsp++) {
|
|
nsp = m_numBulkSpecies[jsp];
|
|
sd = m_bulkPhasePtrs[jsp]->molarDensity();
|
|
for (kCol = 0; kCol < nsp; kCol++) {
|
|
cSave = CSoln[kColIndex];
|
|
dc = std::max(1.0E-10 * sd, fabs(cSave) * 1.0E-7);
|
|
CSoln[kColIndex] += dc;
|
|
fun_eval(DATA_PTR(m_numEqn2), CSoln, CSolnOld, do_time, deltaT);
|
|
for (i = 0; i < m_neq; i++) {
|
|
jac(i, kColIndex) = (m_numEqn2[i] - resid[i])/dc;
|
|
}
|
|
CSoln[kColIndex] = cSave;
|
|
kColIndex++;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
/*!
|
|
* This function calculates a damping factor for the Newton iteration update
|
|
* vector, dxneg, to insure that all site and bulk fractions, x, remain
|
|
* bounded between zero and one.
|
|
*
|
|
* dxneg[] = negative of the update vector.
|
|
*
|
|
* The constant "APPROACH" sets the fraction of the distance to the boundary
|
|
* that the step can take. If the full step would not force any fraction
|
|
* outside of 0-1, then Newton's method is allowed to operate normally.
|
|
*/
|
|
static doublereal calc_damping(doublereal x[], doublereal dxneg[], size_t dim, int* label)
|
|
{
|
|
const doublereal APPROACH = 0.80;
|
|
doublereal damp = 1.0, xnew, xtop, xbot;
|
|
static doublereal damp_old = 1.0;
|
|
|
|
*label = -1;
|
|
|
|
for (size_t i = 0; i < dim; i++) {
|
|
|
|
/*
|
|
* Calculate the new suggested new value of x[i]
|
|
*/
|
|
|
|
xnew = x[i] - damp * dxneg[i];
|
|
|
|
/*
|
|
* Calculate the allowed maximum and minimum values of x[i]
|
|
* - Only going to allow x[i] to converge to zero by a
|
|
* single order of magnitude at a time
|
|
*/
|
|
|
|
xtop = 1.0 - 0.1*fabs(1.0-x[i]);
|
|
xbot = fabs(x[i]*0.1) - 1.0e-16;
|
|
if (xnew > xtop) {
|
|
damp = - APPROACH * (1.0 - x[i]) / dxneg[i];
|
|
*label = int(i);
|
|
} else if (xnew < xbot) {
|
|
damp = APPROACH * x[i] / dxneg[i];
|
|
*label = int(i);
|
|
} else if (xnew > 3.0*std::max(x[i], 1.0E-10)) {
|
|
damp = - 2.0 * std::max(x[i], 1.0E-10) / dxneg[i];
|
|
*label = int(i);
|
|
}
|
|
}
|
|
damp = std::max(damp, 1e-2);
|
|
/*
|
|
* Only allow the damping parameter to increase by a factor of three each
|
|
* iteration. Heuristic to avoid oscillations in the value of damp
|
|
*/
|
|
|
|
if (damp > damp_old*3) {
|
|
damp = damp_old*3;
|
|
*label = -1;
|
|
}
|
|
|
|
/*
|
|
* Save old value of the damping parameter for use
|
|
* in subsequent calls.
|
|
*/
|
|
|
|
damp_old = damp;
|
|
return damp;
|
|
|
|
} /* calc_damping */
|
|
|
|
/*
|
|
* This function calculates the norm of an update, dx[],
|
|
* based on the weighted values of x.
|
|
*/
|
|
static doublereal calcWeightedNorm(const doublereal wtX[], const doublereal dx[], size_t dim)
|
|
{
|
|
doublereal norm = 0.0;
|
|
doublereal tmp;
|
|
if (dim == 0) {
|
|
return 0.0;
|
|
}
|
|
for (size_t i = 0; i < dim; i++) {
|
|
tmp = dx[i] / wtX[i];
|
|
norm += tmp * tmp;
|
|
}
|
|
return sqrt(norm/dim);
|
|
}
|
|
|
|
void solveSP::calcWeights(doublereal wtSpecies[], doublereal wtResid[],
|
|
const Array2D& Jac, const doublereal CSoln[],
|
|
const doublereal abstol, const doublereal reltol)
|
|
{
|
|
size_t k, jcol, kindex, isp, nsp;
|
|
doublereal sd;
|
|
/*
|
|
* First calculate the weighting factor for the concentrations of
|
|
* the surface species and bulk species.
|
|
*/
|
|
kindex = 0;
|
|
for (isp = 0; isp < m_numSurfPhases; isp++) {
|
|
nsp = m_nSpeciesSurfPhase[isp];
|
|
sd = m_ptrsSurfPhase[isp]->siteDensity();
|
|
for (k = 0; k < nsp; k++, kindex++) {
|
|
wtSpecies[kindex] = abstol * sd + reltol * fabs(CSoln[kindex]);
|
|
}
|
|
}
|
|
if (m_bulkFunc == BULK_DEPOSITION) {
|
|
for (isp = 0; isp < m_numBulkPhasesSS; isp++) {
|
|
nsp = m_numBulkSpecies[isp];
|
|
sd = m_bulkPhasePtrs[isp]->molarDensity();
|
|
for (k = 0; k < nsp; k++, kindex++) {
|
|
wtSpecies[kindex] = abstol * sd + reltol * fabs(CSoln[kindex]);
|
|
}
|
|
}
|
|
}
|
|
/*
|
|
* Now do the residual Weights. Since we have the Jacobian, we
|
|
* will use it to generate a number based on the what a significant
|
|
* change in a solution variable does to each residual.
|
|
* This is a row sum scale operation.
|
|
*/
|
|
for (k = 0; k < m_neq; k++) {
|
|
wtResid[k] = 0.0;
|
|
for (jcol = 0; jcol < m_neq; jcol++) {
|
|
wtResid[k] += fabs(Jac(k,jcol) * wtSpecies[jcol]);
|
|
}
|
|
}
|
|
}
|
|
|
|
doublereal solveSP::calc_t(doublereal netProdRateSolnSP[],
|
|
doublereal XMolSolnSP[],
|
|
int* label, int* label_old,
|
|
doublereal* label_factor, int ioflag)
|
|
{
|
|
size_t k, isp, nsp, kstart;
|
|
doublereal inv_timeScale = 1.0E-10;
|
|
doublereal sden, tmp;
|
|
size_t kindexSP = 0;
|
|
*label = 0;
|
|
updateMFSolnSP(XMolSolnSP);
|
|
for (isp = 0; isp < m_numSurfPhases; isp++) {
|
|
nsp = m_nSpeciesSurfPhase[isp];
|
|
|
|
// Get the interface kinetics associated with this surface
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
|
|
// Calculate the start of the species index for surfaces within
|
|
// the InterfaceKinetics object
|
|
size_t surfIndex = m_kin->surfacePhaseIndex();
|
|
kstart = m_kin->kineticsSpeciesIndex(0, surfIndex);
|
|
ThermoPhase& THref = m_kin->thermo(surfIndex);
|
|
|
|
m_kin->getNetProductionRates(DATA_PTR(m_numEqn1));
|
|
|
|
sden = THref.molarDensity();
|
|
for (k = 0; k < nsp; k++, kindexSP++) {
|
|
size_t kspindex = kstart + k;
|
|
netProdRateSolnSP[kindexSP] = m_numEqn1[kspindex];
|
|
if (XMolSolnSP[kindexSP] <= 1.0E-10) {
|
|
tmp = 1.0E-10;
|
|
} else {
|
|
tmp = XMolSolnSP[kindexSP];
|
|
}
|
|
tmp *= sden;
|
|
tmp = fabs(netProdRateSolnSP[kindexSP]/ tmp);
|
|
if (netProdRateSolnSP[kindexSP]> 0.0) {
|
|
tmp /= 100.;
|
|
}
|
|
if (tmp > inv_timeScale) {
|
|
inv_timeScale = tmp;
|
|
*label = int(kindexSP);
|
|
}
|
|
}
|
|
}
|
|
|
|
/*
|
|
* Increase time step exponentially as same species repeatedly
|
|
* controls time step
|
|
*/
|
|
if (*label == *label_old) {
|
|
*label_factor *= 1.5;
|
|
} else {
|
|
*label_old = *label;
|
|
*label_factor = 1.0;
|
|
}
|
|
return inv_timeScale / *label_factor;
|
|
} /* calc_t */
|
|
|
|
void solveSP::print_header(int ioflag, int ifunc, doublereal time_scale,
|
|
int damping, doublereal reltol, doublereal abstol,
|
|
doublereal TKelvin,
|
|
doublereal PGas, doublereal netProdRate[],
|
|
doublereal XMolKinSpecies[])
|
|
{
|
|
if (ioflag) {
|
|
printf("\n================================ SOLVESP CALL SETUP "
|
|
"========================================\n");
|
|
if (ifunc == SFLUX_INITIALIZE) {
|
|
printf("\n SOLVESP Called with Initialization turned on\n");
|
|
printf(" Time scale input = %9.3e\n", time_scale);
|
|
} else if (ifunc == SFLUX_RESIDUAL) {
|
|
printf("\n SOLVESP Called to calculate steady state residual\n");
|
|
printf(" from a good initial guess\n");
|
|
} else if (ifunc == SFLUX_JACOBIAN) {
|
|
printf("\n SOLVESP Called to calculate steady state jacobian\n");
|
|
printf(" from a good initial guess\n");
|
|
} else if (ifunc == SFLUX_TRANSIENT) {
|
|
printf("\n SOLVESP Called to integrate surface in time\n");
|
|
printf(" for a total of %9.3e sec\n", time_scale);
|
|
} else {
|
|
throw CanteraError("solveSP::print_header",
|
|
"Unknown ifunc flag = " + int2str(ifunc));
|
|
}
|
|
|
|
if (m_bulkFunc == BULK_DEPOSITION) {
|
|
printf(" The composition of the Bulk Phases will be calculated\n");
|
|
} else if (m_bulkFunc == BULK_ETCH) {
|
|
printf(" Bulk Phases have fixed compositions\n");
|
|
} else {
|
|
throw CanteraError("solveSP::print_header",
|
|
"Unknown bulkFunc flag = " + int2str(m_bulkFunc));
|
|
}
|
|
|
|
if (damping) {
|
|
printf(" Damping is ON \n");
|
|
} else {
|
|
printf(" Damping is OFF \n");
|
|
}
|
|
|
|
printf(" Reltol = %9.3e, Abstol = %9.3e\n", reltol, abstol);
|
|
}
|
|
|
|
if (ioflag == 1) {
|
|
printf("\n\n\t Iter Time Del_t Damp DelX "
|
|
" Resid Name-Time Name-Damp\n");
|
|
printf("\t -----------------------------------------------"
|
|
"------------------------------------\n");
|
|
}
|
|
}
|
|
|
|
void solveSP::printIteration(int ioflag, doublereal damp, int label_d,
|
|
int label_t,
|
|
doublereal inv_t, doublereal t_real, size_t iter,
|
|
doublereal update_norm, doublereal resid_norm,
|
|
doublereal netProdRate[], doublereal CSolnSP[],
|
|
doublereal resid[], doublereal XMolSolnSP[],
|
|
doublereal wtSpecies[], size_t dim, bool do_time)
|
|
{
|
|
size_t i, k;
|
|
string nm;
|
|
if (ioflag == 1) {
|
|
|
|
printf("\t%6s ", int2str(iter).c_str());
|
|
if (do_time) {
|
|
printf("%9.4e %9.4e ", t_real, 1.0/inv_t);
|
|
} else
|
|
for (i = 0; i < 22; i++) {
|
|
printf(" ");
|
|
}
|
|
if (damp < 1.0) {
|
|
printf("%9.4e ", damp);
|
|
} else
|
|
for (i = 0; i < 11; i++) {
|
|
printf(" ");
|
|
}
|
|
printf("%9.4e %9.4e", update_norm, resid_norm);
|
|
if (do_time) {
|
|
k = m_kinSpecIndex[label_t];
|
|
size_t isp = m_kinObjIndex[label_t];
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
nm = m_kin->kineticsSpeciesName(k);
|
|
printf(" %-16s", nm.c_str());
|
|
} else {
|
|
for (i = 0; i < 16; i++) {
|
|
printf(" ");
|
|
}
|
|
}
|
|
if (label_d >= 0) {
|
|
k = m_kinSpecIndex[label_d];
|
|
size_t isp = m_kinObjIndex[label_d];
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
nm = m_kin->kineticsSpeciesName(k);
|
|
printf(" %-16s", nm.c_str());
|
|
}
|
|
printf("\n");
|
|
}
|
|
} /* printIteration */
|
|
|
|
|
|
void solveSP::printFinal(int ioflag, doublereal damp, int label_d, int label_t,
|
|
doublereal inv_t, doublereal t_real, size_t iter,
|
|
doublereal update_norm, doublereal resid_norm,
|
|
doublereal netProdRateKinSpecies[], const doublereal CSolnSP[],
|
|
const doublereal resid[], doublereal XMolSolnSP[],
|
|
const doublereal wtSpecies[], const doublereal wtRes[],
|
|
size_t dim, bool do_time,
|
|
doublereal TKelvin, doublereal PGas)
|
|
{
|
|
size_t i, k;
|
|
string nm;
|
|
if (ioflag == 1) {
|
|
|
|
printf("\tFIN%3s ", int2str(iter).c_str());
|
|
if (do_time) {
|
|
printf("%9.4e %9.4e ", t_real, 1.0/inv_t);
|
|
} else
|
|
for (i = 0; i < 22; i++) {
|
|
printf(" ");
|
|
}
|
|
if (damp < 1.0) {
|
|
printf("%9.4e ", damp);
|
|
} else
|
|
for (i = 0; i < 11; i++) {
|
|
printf(" ");
|
|
}
|
|
printf("%9.4e %9.4e", update_norm, resid_norm);
|
|
if (do_time) {
|
|
k = m_kinSpecIndex[label_t];
|
|
size_t isp = m_kinObjIndex[label_t];
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
nm = m_kin->kineticsSpeciesName(k);
|
|
printf(" %-16s", nm.c_str());
|
|
} else {
|
|
for (i = 0; i < 16; i++) {
|
|
printf(" ");
|
|
}
|
|
}
|
|
if (label_d >= 0) {
|
|
k = m_kinSpecIndex[label_d];
|
|
size_t isp = m_kinObjIndex[label_d];
|
|
InterfaceKinetics* m_kin = m_objects[isp];
|
|
nm = m_kin->kineticsSpeciesName(k);
|
|
printf(" %-16s", nm.c_str());
|
|
}
|
|
printf(" -- success\n");
|
|
}
|
|
}
|
|
|
|
}
|