Some cleanup of vcs_solve_TP
Use local variables where possible. Remove unreachable code. Move repeated code out of if/else blocks. Flatten nested if statements.
This commit is contained in:
Ray Speth
parent
32276b1fda
commit
ad12f392ce
1 changed files with 128 additions and 252 deletions
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@ -26,15 +26,6 @@ using namespace Cantera;
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namespace VCSnonideal
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{
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/************ Prototypes for static functions ******************************/
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#ifdef DEBUG_MODE
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# ifdef DEBUG_NOT
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static void prneav(void);
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static int prnfm(void);
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# endif
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#endif
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/*****************************************************************************/
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void VCS_SOLVE::checkDelta1(double* const dsLocal,
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double* const delTPhMoles, size_t kspec)
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{
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@ -59,26 +50,17 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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enum stages {MAIN, EQUILIB_CHECK, ELEM_ABUND_CHECK,
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RECHECK_DELETED, RETURN_A, RETURN_B};
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int stage = MAIN;
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int retn = VCS_SUCCESS, soldel, solveFail;
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size_t kspec;
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bool conv = false, allMinorZeroedSpecies = false;
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int solveFail;
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bool allMinorZeroedSpecies = false;
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size_t it1 = 0;
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size_t npb, iti;
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bool dofast;
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int rangeErrorFound = 0;
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bool giveUpOnElemAbund = false;
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int finalElemAbundAttempts = 0;
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bool uptodate_minors = true;
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bool justDeletedMultiPhase = false;
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bool usedZeroedSpecies; /* return flag from basopt indicating that
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one of the components had a zero concentration */
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size_t iphasePop;
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int forceComponentCalc = 1;
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size_t iphaseDelete; /* integer that determines which phase is being deleted */
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std::vector<size_t> phasePopPhaseIDs(0);
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size_t doPhaseDeleteIph = npos;
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size_t doPhaseDeleteKspec = npos;
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#ifdef DEBUG_MODE
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char ANOTE[128];
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/*
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@ -117,9 +99,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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std::vector<double> wx(m_numElemConstraints, 0.0);
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solveFail = false;
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bool lec = false;
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size_t ll; // only used in DEBUG_MODE
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/* ****************************************************** */
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/* **** Evaluate the elemental composition ****** */
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/* ****************************************************** */
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@ -237,15 +217,16 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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/*
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* This is an entry point for later in the calculation
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*/
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bool do_component_calc = true;
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double test = -1.0e-10;
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bool lec;
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while (true) {
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if (stage == MAIN) {
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if (do_component_calc || forceComponentCalc) {
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if (forceComponentCalc) {
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test = -1.0e-10;
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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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bool usedZeroedSpecies;
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int 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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@ -291,8 +272,6 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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* This is the top of the loop ----------------------------------------
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* Every 4th iteration ITI = 0. Else, It's equal to a negative number
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*/
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do_component_calc = false;
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}
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if (iti == 0) {
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/*
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@ -358,13 +337,12 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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* We first determine if a phase pops into existence.
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*/
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phasePopPhaseIDs.clear();
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iphasePop = vcs_popPhaseID(phasePopPhaseIDs);
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size_t iphasePop = vcs_popPhaseID(phasePopPhaseIDs);
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/*
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*
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*/
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soldel = -1;
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if (iphasePop != npos) {
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soldel = vcs_popPhaseRxnStepSizes(iphasePop);
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int soldel = vcs_popPhaseRxnStepSizes(iphasePop);
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if (soldel == 3) {
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iphasePop = npos;
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if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
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@ -380,7 +358,8 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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/*
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* Don't do this step if there is a phase pop
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*/
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iphaseDelete = npos;
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size_t iphaseDelete = npos;
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size_t kspec;
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if (iphasePop == npos) {
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/*
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* Figure out the new reaction step sizes
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@ -392,9 +371,9 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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plogf(" --- vcs_RxnStepSizes not called because alternative"
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"phase creation delta was used instead\n");
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}
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doPhaseDeleteKspec = npos;
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size_t doPhaseDeleteKspec = npos;
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lec = false;
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doPhaseDeleteIph = npos;
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size_t doPhaseDeleteIph = npos;
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/*
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* Zero out the net change in moles of multispecies phases
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*/
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@ -485,7 +464,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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plogf(" KMoles Tent_KMoles Rxn_Adj | Comment \n");
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}
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for (size_t irxn = 0; irxn < m_numRxnRdc; irxn++) {
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kspec = m_indexRxnToSpecies[irxn];
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size_t kspec = m_indexRxnToSpecies[irxn];
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double* sc_irxn = m_stoichCoeffRxnMatrix[irxn];
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size_t iph = m_phaseID[kspec];
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vcs_VolPhase* Vphase = m_VolPhaseList[iph];
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@ -515,7 +494,6 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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#else
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dx = vcs_minor_alt_calc(kspec, irxn, &soldel_ret);
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#endif
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soldel = soldel_ret;
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m_deltaMolNumSpecies[kspec] = dx;
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} else if (m_speciesStatus[kspec] < VCS_SPECIES_MINOR) {
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/********************************************************************/
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@ -570,12 +548,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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* Resurrect the species
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*/
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if (resurrect) {
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bool phaseResurrected = false;
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if (Vphase->exists() == VCS_PHASE_EXIST_NO) {
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phaseResurrected = true;
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}
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if (phaseResurrected) {
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if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
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plogf(" --- Zeroed species changed to major: ");
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plogf("%-12s\n", m_speciesName[kspec].c_str());
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@ -650,10 +623,9 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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#else
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dx = vcs_minor_alt_calc(kspec, irxn, &soldel_ret);
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#endif
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soldel = soldel_ret;
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m_deltaMolNumSpecies[kspec] = dx;
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m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + dx;
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if (soldel) {
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if (soldel_ret) {
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/*******************************************************************/
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/***** DELETE MINOR SPECIES LESS THAN VCS_DELETE_SPECIES_CUTOFF */
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/***** MOLE NUMBER */
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@ -960,6 +932,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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*
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*/
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double par = 0.5;
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size_t ll; // only used in DEBUG_MODE
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for (size_t k = 0; k < m_numComponents; ++k) {
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if (m_molNumSpecies_old[k] > 0.0) {
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double xx = -m_deltaMolNumSpecies[k] / m_molNumSpecies_old[k];
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@ -967,16 +940,14 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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par = xx;
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ll = k;
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}
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} else {
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if (m_deltaMolNumSpecies[k] < 0.0) {
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/*
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* If we are here, we then do a step which violates element
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* conservation.
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*/
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size_t iph = m_phaseID[k];
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m_deltaPhaseMoles[iph] -= m_deltaMolNumSpecies[k];
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m_deltaMolNumSpecies[k] = 0.0;
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}
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} else if (m_deltaMolNumSpecies[k] < 0.0) {
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/*
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* If we are here, we then do a step which violates element
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* conservation.
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*/
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size_t iph = m_phaseID[k];
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m_deltaPhaseMoles[iph] -= m_deltaMolNumSpecies[k];
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m_deltaMolNumSpecies[k] = 0.0;
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}
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}
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par = 1.0 / par;
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@ -1009,7 +980,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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* of this section wt[], m_deltaMolNumSpecies[], tPhMoles, and tPhMoles1 should all be
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* consistent with a new estimate of the state of the system.
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*/
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for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
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for (size_t kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
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m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec];
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if (m_molNumSpecies_new[kspec] < 0.0 && (m_speciesUnknownType[kspec]
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!= VCS_SPECIES_TYPE_INTERFACIALVOLTAGE)) {
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@ -1075,7 +1046,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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plogf(" %14.6E %14.6E %14.6E\n", m_molNumSpecies_old[i],
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m_molNumSpecies_old[i] + m_deltaMolNumSpecies[i], m_molNumSpecies_new[i]);
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}
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for (kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) {
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for (size_t kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) {
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size_t irxn = kspec - m_numComponents;
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plogf(" --- %-12.12s", m_speciesName[kspec].c_str());
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plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n", m_speciesStatus[kspec],
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@ -1135,7 +1106,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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m_molNumSpecies_new[i], m_feSpecies_old[i], m_feSpecies_new[i],
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m_deltaGRxn_old[l1], m_deltaGRxn_new[l1]);
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}
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for (kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) {
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for (size_t kspec = m_numSpeciesRdc; kspec < m_numSpeciesTot; ++kspec) {
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size_t l1 = kspec - m_numComponents;
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plogf(" --- %-12.12s", m_speciesName[kspec].c_str());
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plogf(" %2d %14.6E%14.6E%14.6E%14.6E%14.6E%14.6E\n",
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@ -1217,21 +1188,16 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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* number of moles less than VCS_DELETE_PHASE_CUTOFF to
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* absolute zero.
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*/
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justDeletedMultiPhase = false;
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bool justDeletedMultiPhase = false;
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for (size_t iph = 0; iph < m_numPhases; iph++) {
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if (!(m_VolPhaseList[iph]->m_singleSpecies)) {
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if (m_tPhaseMoles_old[iph] != 0.0 &&
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if (!m_VolPhaseList[iph]->m_singleSpecies && m_tPhaseMoles_old[iph] != 0.0 &&
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m_tPhaseMoles_old[iph]/m_totalMolNum <= VCS_DELETE_PHASE_CUTOFF) {
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soldel = 1;
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if (soldel) {
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if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 1) {
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plogf(" --- Setting microscopic phase %d to zero", iph);
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plogendl();
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}
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justDeletedMultiPhase = true;
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vcs_delete_multiphase(iph);
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}
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if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 1) {
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plogf(" --- Setting microscopic phase %d to zero", iph);
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plogendl();
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}
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justDeletedMultiPhase = true;
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vcs_delete_multiphase(iph);
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}
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}
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/*
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@ -1243,13 +1209,14 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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if (justDeletedMultiPhase) {
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justDeletedMultiPhase = false;
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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), test,
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&usedZeroedSpecies);
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bool usedZeroedSpecies;
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int retn = vcs_basopt(false, VCS_DATA_PTR(aw), VCS_DATA_PTR(sa),
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VCS_DATA_PTR(sm), VCS_DATA_PTR(ss), test,
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&usedZeroedSpecies);
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if (retn != VCS_SUCCESS) {
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if (DEBUG_MODE_ENABLED) {
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plogf(" --- BASOPT returned with an error condition\n");
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}
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if (DEBUG_MODE_ENABLED) {
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plogf(" --- BASOPT returned with an error condition\n");
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}
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exit(EXIT_FAILURE);
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}
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vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
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@ -1283,144 +1250,61 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
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/*************************************************************************/
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/***************** CHECK FOR OPTIMUM BASIS *******************************/
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/*************************************************************************/
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/*
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* HKM -> We first evaluate whether the components species are
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* ordered according to their mole numbers. If they are,
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* then we can essential do an order(NR) operation instead
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* of an order(NR*NC) operation to determine whether
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* a new basis is needed.
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*
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* HKM -> This section used to be branched to initially if
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* there was a machine estimate. I took it out to simplify
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* the code logic.
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*/
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dofast = (m_numComponents != 1);
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for (size_t i = 1; i < m_numComponents; ++i) {
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if ((m_molNumSpecies_old[i - 1] * m_spSize[i-1]) < (m_molNumSpecies_old[i] * m_spSize[i])) {
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dofast = false;
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break;
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}
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}
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dofast = false;
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bool done = false;
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if (dofast) {
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for (size_t i = 0; i < m_numRxnRdc && !done; ++i) {
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size_t l = m_indexRxnToSpecies[i];
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if (m_speciesUnknownType[l] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
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for (size_t j = m_numComponents - 1; j != npos; j--) {
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bool doSwap = false;
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if (m_SSPhase[j]) {
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doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
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(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
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if (!m_SSPhase[i]) {
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if (doSwap) {
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doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
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}
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}
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} else {
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if (m_SSPhase[i]) {
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doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
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(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
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if (!doSwap) {
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doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
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}
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} else {
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doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
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(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
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}
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}
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if (doSwap) {
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if (m_stoichCoeffRxnMatrix[i][j] != 0.0) {
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if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
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plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
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plogf(" is better than comp %s", m_speciesName[j].c_str());
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plogf(" and share nonzero stoic: %-9.1f",
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m_stoichCoeffRxnMatrix[i][j]);
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plogendl();
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}
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do_component_calc = true;
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done = true;
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break;
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}
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} else {
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break;
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}
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#ifdef DEBUG_NOT
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if (m_speciesStatus[l] == VCS_SPECIES_ZEROEDMS && m_molNumSpecies_old[j] == 0.0 && m_stoichCoeffRxnMatrix[i][j] != 0.0 && dg[i] < 0.0) {
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if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
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plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
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plogf(" has dg < 0.0 and comp %s has zero mole num", m_speciesName[j].c_str());
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plogf(" and share nonzero stoic: %-9.1f",
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m_stoichCoeffRxnMatrix[i][j]);
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plogendl();
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}
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do_component_calc = true;
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done = true;
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break;
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}
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#endif
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}
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}
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for (size_t i = 0; i < m_numRxnRdc && !done; ++i) {
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size_t l = m_indexRxnToSpecies[i];
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if (m_speciesUnknownType[l] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
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continue;
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}
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} else {
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for (size_t i = 0; i < m_numRxnRdc && !done; ++i) {
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size_t l = m_indexRxnToSpecies[i];
|
||||
if (m_speciesUnknownType[l] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
|
||||
for (size_t j = 0; j < m_numComponents; ++j) {
|
||||
bool doSwap = false;
|
||||
if (m_SSPhase[j]) {
|
||||
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
|
||||
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
|
||||
if (!m_SSPhase[l]) {
|
||||
if (doSwap) {
|
||||
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
|
||||
}
|
||||
}
|
||||
} else {
|
||||
if (m_SSPhase[l]) {
|
||||
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
|
||||
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
|
||||
if (!doSwap) {
|
||||
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
|
||||
}
|
||||
} else {
|
||||
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
|
||||
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
|
||||
}
|
||||
for (size_t j = 0; j < m_numComponents; ++j) {
|
||||
bool doSwap = false;
|
||||
if (m_SSPhase[j]) {
|
||||
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
|
||||
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
|
||||
if (!m_SSPhase[l] && doSwap) {
|
||||
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
|
||||
}
|
||||
} else {
|
||||
if (m_SSPhase[l]) {
|
||||
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
|
||||
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
|
||||
if (!doSwap) {
|
||||
doSwap = (m_molNumSpecies_old[l]) > (m_molNumSpecies_old[j] * 1.01);
|
||||
}
|
||||
if (doSwap && m_stoichCoeffRxnMatrix[i][j] != 0.0) {
|
||||
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
|
||||
plogf(" --- Get a new basis because ");
|
||||
plogf("%s", m_speciesName[l].c_str());
|
||||
plogf(" is better than comp ");
|
||||
plogf("%s", m_speciesName[j].c_str());
|
||||
plogf(" and share nonzero stoic: %-9.1f",
|
||||
m_stoichCoeffRxnMatrix[i][j]);
|
||||
plogendl();
|
||||
}
|
||||
do_component_calc = true;
|
||||
done = true;
|
||||
break;
|
||||
}
|
||||
#ifdef DEBUG_NOT
|
||||
if (m_speciesStatus[l] == VCS_SPECIES_ZEROEDMS && m_molNumSpecies_old[j] == 0.0 && m_stoichCoeffRxnMatrix[i][j] != 0.0 && dg[i] < 0.0) {
|
||||
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
|
||||
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
|
||||
plogf(" has dg < 0.0 and comp %s has zero mole num",
|
||||
m_speciesName[j].c_str());
|
||||
plogf(" and share nonzero stoic: %-9.1f",
|
||||
m_stoichCoeffRxnMatrix[i][j]);
|
||||
plogendl();
|
||||
}
|
||||
do_component_calc = true;
|
||||
done = true;
|
||||
break;
|
||||
}
|
||||
#endif
|
||||
} else {
|
||||
doSwap = (m_molNumSpecies_old[l] * m_spSize[l]) >
|
||||
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
|
||||
}
|
||||
}
|
||||
if (doSwap && m_stoichCoeffRxnMatrix[i][j] != 0.0) {
|
||||
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
|
||||
plogf(" --- Get a new basis because ");
|
||||
plogf("%s", m_speciesName[l].c_str());
|
||||
plogf(" is better than comp ");
|
||||
plogf("%s", m_speciesName[j].c_str());
|
||||
plogf(" and share nonzero stoic: %-9.1f",
|
||||
m_stoichCoeffRxnMatrix[i][j]);
|
||||
plogendl();
|
||||
}
|
||||
forceComponentCalc = 1;
|
||||
done = true;
|
||||
break;
|
||||
}
|
||||
#ifdef DEBUG_NOT
|
||||
if (m_speciesStatus[l] == VCS_SPECIES_ZEROEDMS && m_molNumSpecies_old[j] == 0.0 && m_stoichCoeffRxnMatrix[i][j] != 0.0 && dg[i] < 0.0) {
|
||||
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
|
||||
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
|
||||
plogf(" has dg < 0.0 and comp %s has zero mole num",
|
||||
m_speciesName[j].c_str());
|
||||
plogf(" and share nonzero stoic: %-9.1f",
|
||||
m_stoichCoeffRxnMatrix[i][j]);
|
||||
plogendl();
|
||||
}
|
||||
done = true;
|
||||
break;
|
||||
}
|
||||
#endif
|
||||
}
|
||||
}
|
||||
if (done) {
|
||||
|
|
@ -1443,7 +1327,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
}
|
||||
m_numRxnMinorZeroed = 0;
|
||||
for (size_t irxn = 0; irxn < m_numRxnRdc; irxn++) {
|
||||
kspec = m_indexRxnToSpecies[irxn];
|
||||
size_t kspec = m_indexRxnToSpecies[irxn];
|
||||
|
||||
int speciesType = vcs_species_type(kspec);
|
||||
if (speciesType < VCS_SPECIES_MINOR) {
|
||||
|
|
@ -1511,7 +1395,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
}
|
||||
bool done = false;
|
||||
for (size_t irxn = 0; irxn < m_numRxnRdc; ++irxn) {
|
||||
kspec = irxn + m_numComponents;
|
||||
size_t kspec = irxn + m_numComponents;
|
||||
if (m_speciesStatus[kspec] == VCS_SPECIES_MAJOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmaj)) {
|
||||
if (m_VCount->Its >= maxit) {
|
||||
solveFail = -1;
|
||||
|
|
@ -1570,7 +1454,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
}
|
||||
bool done = false;
|
||||
for (size_t irxn = 0; irxn < m_numRxnRdc; ++irxn) {
|
||||
kspec = irxn + m_numComponents;
|
||||
size_t kspec = irxn + m_numComponents;
|
||||
if (m_speciesStatus[kspec] == VCS_SPECIES_MINOR && (fabs(m_deltaGRxn_new[irxn]) > m_tolmin)) {
|
||||
if (m_VCount->Its >= maxit) {
|
||||
solveFail = -1;
|
||||
|
|
@ -1684,7 +1568,6 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
lec = false;
|
||||
iti = 0;
|
||||
stage = MAIN;
|
||||
continue;
|
||||
} else {
|
||||
/*
|
||||
* We are still hosed
|
||||
|
|
@ -1692,47 +1575,42 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
if (finalElemAbundAttempts >= 3) {
|
||||
giveUpOnElemAbund = true;
|
||||
stage = EQUILIB_CHECK;
|
||||
continue;
|
||||
} else {
|
||||
finalElemAbundAttempts++;
|
||||
lec = false;
|
||||
iti = 0;
|
||||
stage = MAIN;
|
||||
continue;
|
||||
}
|
||||
}
|
||||
} else {
|
||||
if (ncAfter) {
|
||||
if (neAfter) {
|
||||
/*
|
||||
* Recovery of end element abundances
|
||||
* -> go do equilibrium check again and then
|
||||
* check out.
|
||||
*/
|
||||
} else {
|
||||
/*
|
||||
* Probably an unrecoverable range error
|
||||
*/
|
||||
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
|
||||
plogf(" --- vcs_solve_tp: RANGE SPACE ERROR ENCOUNTERED\n");
|
||||
plogf(" --- vcs_solve_tp: - Giving up on NE Element Abundance satisfaction \n");
|
||||
plogf(" --- vcs_solve_tp: - However, NC Element Abundance criteria is satisfied \n");
|
||||
plogf(" --- vcs_solve_tp: - Returning the calculated equilibrium condition ");
|
||||
plogendl();
|
||||
}
|
||||
rangeErrorFound = 1;
|
||||
giveUpOnElemAbund = true;
|
||||
continue;
|
||||
} else if (ncAfter) {
|
||||
if (!neAfter) {
|
||||
/*
|
||||
* Probably an unrecoverable range error
|
||||
*/
|
||||
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
|
||||
plogf(" --- vcs_solve_tp: RANGE SPACE ERROR ENCOUNTERED\n");
|
||||
plogf(" --- vcs_solve_tp: - Giving up on NE Element Abundance satisfaction \n");
|
||||
plogf(" --- vcs_solve_tp: - However, NC Element Abundance criteria is satisfied \n");
|
||||
plogf(" --- vcs_solve_tp: - Returning the calculated equilibrium condition ");
|
||||
plogendl();
|
||||
}
|
||||
stage = EQUILIB_CHECK;
|
||||
continue;
|
||||
rangeErrorFound = 1;
|
||||
giveUpOnElemAbund = true;
|
||||
}
|
||||
/*
|
||||
* Recovery of end element abundances
|
||||
* -> go do equilibrium check again and then
|
||||
* check out.
|
||||
*/
|
||||
stage = EQUILIB_CHECK;
|
||||
continue;
|
||||
}
|
||||
}
|
||||
// Calculate delta g's
|
||||
vcs_deltag(0, false, VCS_STATECALC_OLD);
|
||||
// Go back to equilibrium check as a prep to eventually checking out
|
||||
stage = EQUILIB_CHECK;
|
||||
continue;
|
||||
/* *************************************************** */
|
||||
/* **** RECHECK DELETED SPECIES ********************** */
|
||||
/* *************************************************** */
|
||||
|
|
@ -1753,18 +1631,17 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
*/
|
||||
if (npb <= 0) {
|
||||
stage = RETURN_B;
|
||||
continue;
|
||||
} else {
|
||||
/*
|
||||
* If we have found something to add, recalculate everything
|
||||
* for minor species and go back to do a full iteration
|
||||
*/
|
||||
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
|
||||
vcs_dfe(VCS_STATECALC_OLD, 1, 0, m_numSpeciesRdc);
|
||||
vcs_deltag(0, false, VCS_STATECALC_OLD);
|
||||
iti = 0;
|
||||
stage = MAIN;
|
||||
}
|
||||
/*
|
||||
* If we have found something to add, recalculate everything
|
||||
* for minor species and go back to do a full iteration
|
||||
*/
|
||||
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
|
||||
vcs_dfe(VCS_STATECALC_OLD, 1, 0, m_numSpeciesRdc);
|
||||
vcs_deltag(0, false, VCS_STATECALC_OLD);
|
||||
iti = 0;
|
||||
stage = MAIN;
|
||||
continue;
|
||||
/*************************************************************************/
|
||||
/******************** CLEANUP AND RETURN BLOCK ***************************/
|
||||
/*************************************************************************/
|
||||
|
|
@ -1783,9 +1660,9 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
vcs_deltag(0, false, VCS_STATECALC_OLD);
|
||||
iti = 0;
|
||||
stage = MAIN;
|
||||
continue;
|
||||
} else {
|
||||
stage = RETURN_B;
|
||||
}
|
||||
stage = RETURN_B;
|
||||
} else if (stage == RETURN_B) {
|
||||
/*
|
||||
* Add back deleted species in non-zeroed phases. Estimate their
|
||||
|
|
@ -1799,7 +1676,6 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
plogendl();
|
||||
}
|
||||
stage = MAIN;
|
||||
continue;
|
||||
} else {
|
||||
break;
|
||||
}
|
||||
|
|
@ -1816,7 +1692,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
|
|||
* storing them in wt[]
|
||||
*/
|
||||
vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot);
|
||||
for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
|
||||
for (size_t kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
|
||||
if (m_SSPhase[kspec]) {
|
||||
m_molNumSpecies_new[kspec] = 1.0;
|
||||
} else {
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue