Documentation update only.
This commit is contained in:
Harry Moffat
parent
7dae72e17a
commit
0482fc63f4
2 changed files with 142 additions and 78 deletions
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@ -60,11 +60,28 @@ namespace VCSnonideal {
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{
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}
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void VCS_SOLVE::InitSizes(int nspecies0, int nelements, int nphase0)
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{
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//! Initialize the sizes within the VCS_SOLVE object
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/*!
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* This resizes all of the internal arrays within the object. This routine
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* operates in two modes. If all of the parameters are the same as it
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* currently exists in the object, nothing is done by this routine; a quick
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* exit is carried out and all of the data in the object persists.
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*
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* IF any of the parameters are different than currently exists in the
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* object, then all of the data in the object must be redone. It may not
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* be zeroed, but it must be redone.
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*
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* @param nspecies0 Number of species within the object
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* @param nelements Number of element constraints within the problem
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* @param nphase0 Number of phases defined within the problem.
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*
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*/
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void VCS_SOLVE::vcs_initSizes(const int nspecies0, const int nelements,
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const int nphase0) {
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if (NSPECIES0 != 0) {
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if ((nspecies0 != NSPECIES0) || (nelements != m_numElemConstraints) || (nphase0 != NPHASE0)){
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delete_memory();
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vcs_delete_memory();
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} else {
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return;
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}
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@ -222,16 +239,21 @@ namespace VCSnonideal {
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}
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/**
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//! Destructor
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/*!
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*
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*/
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VCS_SOLVE::~VCS_SOLVE()
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{
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delete_memory();
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vcs_delete_memory();
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}
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/****************************************************************************/
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void VCS_SOLVE::delete_memory(void)
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{
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// Delete memory that isn't just resizeable STL containers
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/*
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* This gets called by the destructor or by InitSizes().
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*/
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void VCS_SOLVE::vcs_delete_memory() {
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int j;
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int nspecies = m_numSpeciesTot;
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@ -245,17 +267,16 @@ namespace VCSnonideal {
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m_speciesThermoList[j] = 0;
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}
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delete m_VCount; m_VCount = 0;
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delete m_VCount;
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m_VCount = 0;
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NSPECIES0 = 0;
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NPHASE0 = 0;
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m_numElemConstraints = 0;
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m_numComponents = 0;
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}
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/*****************************************************************************/
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/*****************************************************************************/
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/*****************************************************************************/
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/*****************************************************************************/
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// Solve an equilibrium problem
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/*
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* This is the main interface routine to the equilibrium solver
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@ -304,7 +325,7 @@ namespace VCSnonideal {
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if (ifunc < 0 || ifunc > 2) {
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plogf("vcs: Unrecognized value of ifunc, %d: bailing!\n",
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ifunc);
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ifunc);
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return VCS_PUB_BAD;
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}
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@ -317,11 +338,11 @@ namespace VCSnonideal {
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nelements0 = vprob->ne;
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nphase0 = vprob->NPhase;
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InitSizes(nspecies0, nelements0, nphase0);
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vcs_initSizes(nspecies0, nelements0, nphase0);
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if (retn != 0) {
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plogf("vcs_priv_alloc returned a bad status, %d: bailing!\n",
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retn);
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retn);
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return retn;
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}
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/*
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@ -332,7 +353,7 @@ namespace VCSnonideal {
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retn = vcs_prob_specifyFully(vprob);
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if (retn != 0) {
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plogf("vcs_pub_to_priv returned a bad status, %d: bailing!\n",
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retn);
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retn);
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return retn;
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}
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/*
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@ -343,7 +364,7 @@ namespace VCSnonideal {
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retn = vcs_prep_oneTime(ip1);
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if (retn != 0) {
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plogf("vcs_prep_oneTime returned a bad status, %d: bailing!\n",
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retn);
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retn);
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return retn;
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}
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}
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@ -355,7 +376,7 @@ namespace VCSnonideal {
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retn = vcs_prob_specify(vprob);
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if (retn != 0) {
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plogf("vcs_prob_specify returned a bad status, %d: bailing!\n",
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retn);
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retn);
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return retn;
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}
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}
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@ -425,8 +446,7 @@ namespace VCSnonideal {
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return iconv;
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}
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/*****************************************************************************/
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/*****************************************************************************/
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/*****************************************************************************/
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// Fully specify the problem to be solved using VCS_PROB
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/*
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* Use the contents of the VCS_PROB to specify the contents of the
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@ -635,7 +655,7 @@ namespace VCSnonideal {
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iph = pub->PhaseID[kspec];
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if (iph < 0 || iph >= nph) {
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plogf("%sSpecies to Phase Mapping, PhaseID, has a bad value\n",
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ser);
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ser);
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plogf("\tPhaseID[%d] = %d\n", kspec, iph);
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plogf("\tAllowed values: 0 to %d\n", nph - 1);
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return VCS_PUB_BAD;
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@ -648,7 +668,7 @@ namespace VCSnonideal {
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Vphase = pub->VPhaseList[iph];
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if (numPhSp[iph] != Vphase->NVolSpecies) {
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plogf("%sNumber of species in phase %d, %s, doesn't match\n",
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ser, iph, Vphase->PhaseName.c_str());
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ser, iph, Vphase->PhaseName.c_str());
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return VCS_PUB_BAD;
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}
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}
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@ -760,8 +780,7 @@ namespace VCSnonideal {
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return VCS_SUCCESS;
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}
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/*****************************************************************************/
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/*****************************************************************************/
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/*****************************************************************************/
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// Specify the problem to be solved using VCS_PROB, incrementally
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/*
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* Use the contents of the VCS_PROB to specify the contents of the
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@ -830,21 +849,21 @@ namespace VCSnonideal {
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if (vPhase->VP_ID != pub_phase_ptr->VP_ID) {
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plogf("%sPhase numbers have changed:%d %d\n", yo.c_str(),
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vPhase->VP_ID, pub_phase_ptr->VP_ID);
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vPhase->VP_ID, pub_phase_ptr->VP_ID);
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retn = VCS_PUB_BAD;
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}
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if (vPhase->SingleSpecies != pub_phase_ptr->SingleSpecies) {
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plogf("%sSingleSpecies value have changed:%d %d\n", yo.c_str(),
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vPhase->SingleSpecies,
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pub_phase_ptr->SingleSpecies);
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vPhase->SingleSpecies,
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pub_phase_ptr->SingleSpecies);
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retn = VCS_PUB_BAD;
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}
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if (vPhase->GasPhase != pub_phase_ptr->GasPhase) {
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plogf("%sGasPhase value have changed:%d %d\n", yo.c_str(),
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vPhase->GasPhase,
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pub_phase_ptr->GasPhase);
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vPhase->GasPhase,
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pub_phase_ptr->GasPhase);
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retn = VCS_PUB_BAD;
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}
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@ -852,15 +871,15 @@ namespace VCSnonideal {
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if (vPhase->NVolSpecies != pub_phase_ptr->NVolSpecies) {
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plogf("%sNVolSpecies value have changed:%d %d\n", yo.c_str(),
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vPhase->NVolSpecies,
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pub_phase_ptr->NVolSpecies);
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vPhase->NVolSpecies,
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pub_phase_ptr->NVolSpecies);
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retn = VCS_PUB_BAD;
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}
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if (vPhase->PhaseName == pub_phase_ptr->PhaseName) {
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plogf("%sPhaseName value have changed:%s %s\n", yo.c_str(),
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vPhase->PhaseName.c_str(),
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pub_phase_ptr->PhaseName.c_str());
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vPhase->PhaseName.c_str(),
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pub_phase_ptr->PhaseName.c_str());
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retn = VCS_PUB_BAD;
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}
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@ -894,8 +913,7 @@ namespace VCSnonideal {
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return retn;
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}
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/*****************************************************************************/
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/*****************************************************************************/
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/*****************************************************************************/
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// Transfer the results of the equilibrium calculation back to VCS_PROB
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/*
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* The VCS_PUB structure is returned to the user.
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@ -965,7 +983,7 @@ namespace VCSnonideal {
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double tmp = m_molNumSpecies_old[k1];
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if (! vcs_doubleEqual( pubPhase->electricPotential() , tmp)) {
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plogf("We have an inconsistency in voltage, %g, %g\n",
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pubPhase->electricPotential(), tmp);
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pubPhase->electricPotential(), tmp);
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exit(-1);
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}
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}
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@ -973,7 +991,7 @@ namespace VCSnonideal {
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if (! vcs_doubleEqual( pub->mf[kT], vPhase->molefraction(k))) {
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plogf("We have an inconsistency in mole fraction, %g, %g\n",
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pub->mf[kT], vPhase->molefraction(k));
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pub->mf[kT], vPhase->molefraction(k));
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exit(-1);
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}
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if (pubPhase->SpeciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
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@ -982,7 +1000,7 @@ namespace VCSnonideal {
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}
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if (! vcs_doubleEqual(sumMoles, vPhase->TotalMoles())) {
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plogf("We have an inconsistency in total moles, %g %g\n",
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sumMoles, pubPhase->TotalMoles());
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sumMoles, pubPhase->TotalMoles());
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exit(-1);
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}
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@ -993,6 +1011,7 @@ namespace VCSnonideal {
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return VCS_SUCCESS;
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}
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/*****************************************************************************/
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// Initialize the internal counters
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/*
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@ -1019,45 +1038,44 @@ namespace VCSnonideal {
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m_VCount->T_Time_vcs = 0.0;
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}
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}
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/**************************************************************************/
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/**************************************************************************
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*
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* vcs_VolTotal
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*
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* This function calculates the partial molar volume
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* for all species, kspec, in the thermo problem
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* at the temperature TKelvin and pressure, Pres, pres is in atm.
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* And, it calculates the total volume of the combined system.
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*
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* Input
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* iphase
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* TKelvin
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* pres
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* w[] => vector containing the current mole numbers.
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*
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* Output
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* VolPM[] => For species in all phase, the entries are the
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* partial molar volumes
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* return value = Total volume of the phase in L**3 / MOL_UNITS
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*
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* (L and MOL_UNITS determined from global units value if__)
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*/
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double VCS_SOLVE::vcs_VolTotal(double tkelvin, double pres, double w[],
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double volPM[])
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{
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double volTot = 0.0;
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for (int iphase = 0; iphase < m_numPhases; iphase++) {
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vcs_VolPhase *Vphase = m_VolPhaseList[iphase];
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Vphase->setState_TP(tkelvin, pres);
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Vphase->setMolesFromVCS(w);
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double volp = Vphase->VolPM_calc();
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(void) Vphase->sendToVCSVolPM(volPM);
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volTot += volp;
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}
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return volTot;
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}
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//! Calculation of the total volume and the partial molar volumes
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/*!
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* This function calculates the partial molar volume
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* for all species, kspec, in the thermo problem
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* at the temperature TKelvin and pressure, Pres, pres is in atm.
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* And, it calculates the total volume of the combined system.
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*
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* Input
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* ---------------
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* @param tkelvin Temperature in kelvin()
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* @param pres Pressure in Pascal
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* @param w w[] is thevector containing the current mole numbers
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* in units of kmol.
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*
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* Output
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* ----------------
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* @param volPM[] For species in all phase, the entries are the
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* partial molar volumes units of M**3 / kmol.
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*
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* @return The return value is the total volume of
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* the entire system in units of m**3.
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*/
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double VCS_SOLVE::vcs_VolTotal(const double tkelvin, const double pres,
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const double w[], double volPM[]) {
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double VolTot = 0.0;
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for (int iphase = 0; iphase < m_numPhases; iphase++) {
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vcs_VolPhase *Vphase = m_VolPhaseList[iphase];
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Vphase->setState_TP(tkelvin, pres);
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Vphase->setMolesFromVCS(w);
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double Volp = Vphase->VolPM_calc();
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(void) Vphase->sendToVCSVolPM(volPM);
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VolTot += Volp;
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}
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return VolTot;
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}
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/****************************************************************************/
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}
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@ -60,7 +60,24 @@ public:
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//! Destructor
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~VCS_SOLVE();
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void InitSizes(int nspecies0, int nelements, int nphase0);
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//! Initialize the sizes within the VCS_SOLVE object
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/*!
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* This resizes all of the internal arrays within the object. This routine
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* operates in two modes. If all of the parameters are the same as it
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* currently exists in the object, nothing is done by this routine; a quick
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* exit is carried out and all of the data in the object persists.
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*
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* IF any of the parameters are different than currently exists in the
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* object, then all of the data in the object must be redone. It may not
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* be zeroed, but it must be redone.
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*
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* @param nspecies0 Number of species within the object
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* @param nelements Number of element constraints within the problem
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* @param nphase0 Number of phases defined within the problem.
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*
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*/
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void vcs_initSizes(const int nspecies0, const int nelements, const int nphase0);
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//! Solve an equilibrium problem
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/*!
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@ -462,8 +479,32 @@ public:
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int vcs_evalSS_TP(int ipr, int ip1, double Temp, double pres);
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void vcs_fePrep_TP(void);
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double vcs_VolTotal(double, double, double [], double []);
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//! Calculation of the total volume and the partial molar volumes
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/*!
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* This function calculates the partial molar volume
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* for all species, kspec, in the thermo problem
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* at the temperature TKelvin and pressure, Pres, pres is in atm.
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* And, it calculates the total volume of the combined system.
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*
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* Input
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* ---------------
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* @param tkelvin Temperature in kelvin()
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* @param pres Pressure in Pascal
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* @param w w[] is thevector containing the current mole numbers
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* in units of kmol.
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*
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* Output
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* ----------------
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* @param volPM[] For species in all phase, the entries are the
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* partial molar volumes units of M**3 / kmol.
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*
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* @return The return value is the total volume of
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* the entire system in units of m**3.
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*/
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double VCS_SOLVE::vcs_VolTotal(const double tkelvin, const double pres,
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const double w[], double volPM[]);
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//! This routine is mostly concerned with changing the private data
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//! to be consistent with what's needed for solution. It is called one
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@ -945,7 +986,12 @@ private:
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*/
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double deltaG_Recalc_Rxn(const int irxn, const double *const molNum,
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double * const ac, double * const mu_i);
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void delete_memory();
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//! Delete memory that isn't just resizeable STL containers
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/*!
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* This gets called by the destructor or by InitSizes().
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*/
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void vcs_delete_memory();
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//! Initialize the internal counters
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/*!
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