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vcs_VolPhase upgrade: more private data

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This commit is contained in:
Harry Moffat 2008-07-22 15:10:01 +00:00
parent f494e6ee78
commit 7f28666169
5 changed files with 77 additions and 25 deletions
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4
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1443,7 +1443,7 @@ namespace VCSnonideal {
plogf("%16s %5d %5d %8d %16s %8d %16e ", VolPhase->PhaseName.c_str(),
VolPhase->VP_ID, VolPhase->m_singleSpecies,
VolPhase->m_gasPhase, sEOS.c_str(),
VolPhase->NVolSpecies, VolPhase->TMolesInert );
VolPhase->NVolSpecies, VolPhase->totalMolesInert() );
plogf("%16e\n", VolPhase->TotalMoles());
}
@ -1562,7 +1562,7 @@ namespace VCSnonideal {
plogf("%16s %5d %5d %8d %16s %8d %16e ", VolPhase->PhaseName.c_str(),
VolPhase->VP_ID, VolPhase->m_singleSpecies,
VolPhase->m_gasPhase, sEOS.c_str(),
VolPhase->NVolSpecies, VolPhase->TMolesInert );
VolPhase->NVolSpecies, VolPhase->totalMolesInert() );
plogf("%16e\n", VolPhase->TotalMoles() );
}

66
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -40,7 +40,7 @@ namespace VCSnonideal {
ChargeNeutralityElement(-1),
ElGlobalIndex(0),
NVolSpecies(0),
TMolesInert(0.0),
m_totalMolesInert(0.0),
m_molarVolInert(1000.),
m_activityConvention(0),
m_isIdealSoln(false),
@ -102,7 +102,7 @@ namespace VCSnonideal {
nElemConstraints(b.nElemConstraints),
ChargeNeutralityElement(b.ChargeNeutralityElement),
NVolSpecies(b.NVolSpecies),
TMolesInert(b.TMolesInert),
m_totalMolesInert(b.m_totalMolesInert),
m_activityConvention(b.m_activityConvention),
m_isIdealSoln(b.m_isIdealSoln),
m_existence(b.m_existence),
@ -177,7 +177,7 @@ namespace VCSnonideal {
ElGlobalIndex = b.ElGlobalIndex;
NVolSpecies = b.NVolSpecies;
PhaseName = b.PhaseName;
TMolesInert = b.TMolesInert;
m_totalMolesInert = b.m_totalMolesInert;
m_activityConvention = b.m_activityConvention;
m_isIdealSoln = b.m_isIdealSoln;
m_existence = b.m_existence;
@ -254,11 +254,7 @@ namespace VCSnonideal {
std::exit(-1);
}
TMolesInert = molesInert;
if (TMolesInert > 0.0) {
m_existence = 2;
}
setTotalMolesInert(molesInert);
m_phi = 0.0;
m_phiVarIndex = -1;
@ -512,7 +508,7 @@ namespace VCSnonideal {
const double * molesSpeciesVCS) {
int kglob;
double tmp;
v_totalMoles = TMolesInert;
v_totalMoles = m_totalMolesInert;
if (molesSpeciesVCS == 0) {
#ifdef DEBUG_MODE
@ -593,7 +589,7 @@ namespace VCSnonideal {
}
}
_updateMoleFractionDependencies();
if (TMolesInert > 0.0) {
if (m_totalMolesInert > 0.0) {
m_existence = 2;
}
/*
@ -871,9 +867,9 @@ namespace VCSnonideal {
}
m_totalVol *= v_totalMoles;
if (TMolesInert > 0.0) {
if (m_totalMolesInert > 0.0) {
if (m_gasPhase) {
double volI = TMolesInert * 8314.47215 * Temp / Pres;
double volI = m_totalMolesInert * 8314.47215 * Temp / Pres;
m_totalVol += volI;
} else {
printf("unknown situation\n");
@ -1080,8 +1076,16 @@ namespace VCSnonideal {
*/
void vcs_VolPhase::setTotalMoles(const double totalMols) {
v_totalMoles = totalMols;
if (TMolesInert > 0.0) {
if (m_totalMolesInert > 0.0) {
m_existence = 2;
#ifdef DEBUG_MODE
if (totalMols < m_totalMolesInert) {
printf(" vcs_VolPhase::setTotalMoles:: ERROR totalMoles "
"less than inert moles: %g %g\n",
totalMols, m_totalMolesInert);
std::exit(-1);
}
#endif
} else {
if (totalMols > 0.0) {
m_existence = 1;
@ -1212,7 +1216,7 @@ namespace VCSnonideal {
}
#ifdef DEBUG_MODE
else {
if (TMolesInert == 0.0) {
if (m_totalMolesInert == 0.0) {
if (v_totalMoles == 0.0) {
plogf("vcs_VolPhase::setExistence setting true existence for phase with no moles");
plogendl();
@ -1251,5 +1255,39 @@ namespace VCSnonideal {
IndSpecies[spIndex] = spGlobalIndex;
}
/**********************************************************************/
// Sets the total moles of inert in the phase
/*
* @param tMolesInert Value of the total kmols of inert species in the
* phase.
*/
void vcs_VolPhase::setTotalMolesInert(const double tMolesInert) {
if (m_totalMolesInert != tMolesInert) {
m_UpToDate = false;
m_UpToDate_AC = false;
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
v_totalMoles += (tMolesInert - m_totalMolesInert);
m_totalMolesInert = tMolesInert;
}
if (m_totalMolesInert > 0.0) {
m_existence = 2;
} else {
if (v_totalMoles > 0.0) {
m_existence = 1;
} else {
m_existence = 0;
}
}
}
/**********************************************************************/
// returns the value of the total kmol of inert in the phase
double vcs_VolPhase::totalMolesInert() const {
return m_totalMolesInert;
}
/**********************************************************************/
}

18
Cantera/src/equil/vcs_VolPhase.h
View file

@ -452,6 +452,19 @@ namespace VCSnonideal {
*/
void setSpGlobalIndexVCS(const int spIndex, const int spGlobalIndex);
//! Sets the total moles of inert in the phase
/*!
* @param tMolesInert Value of the total kmols of inert species in the
* phase.
*/
void setTotalMolesInert(const double tMolesInert);
//! returns the value of the total kmol of inert in the phase
/*!
* @return Returns the total value of the kmol of inert in the phase
*/
double totalMolesInert() const;
private:
//! Evaluate the activity coefficients at the current conditions
@ -632,9 +645,10 @@ namespace VCSnonideal {
//! String name for the phase
std::string PhaseName;
private:
//! Total moles of inert in the phase
double TMolesInert;
double m_totalMolesInert;
public:
//! molar volume of the inert species if present
/*!
* units m**3 / kg

2
Cantera/src/equil/vcs_prob.cpp
View file

@ -285,7 +285,7 @@ namespace VCSnonideal {
plogf("%16s %5d %5d %8d ", Vphase->PhaseName.c_str(),
Vphase->VP_ID, Vphase->m_singleSpecies, Vphase->m_gasPhase);
plogf("%16s %8d %16e ", EOS_cstr.c_str(),
Vphase->NVolSpecies, Vphase->TMolesInert);
Vphase->NVolSpecies, Vphase->totalMolesInert());
if (iest >= 0) plogf("%16e\n", Vphase->TotalMoles());
else plogf(" N/A\n");
}

12
Cantera/src/equil/vcs_solve.cpp
View file

@ -609,7 +609,7 @@ namespace VCSnonideal {
*/
for (iph = 0; iph < nph; iph++) {
Vphase = pub->VPhaseList[iph];
TPhInertMoles[iph] = Vphase->TMolesInert;
TPhInertMoles[iph] = Vphase->totalMolesInert();
}
/*
@ -882,14 +882,14 @@ namespace VCSnonideal {
retn = VCS_PUB_BAD;
}
if (vPhase->TMolesInert != pub_phase_ptr->TMolesInert) {
if (vPhase->totalMolesInert() != pub_phase_ptr->totalMolesInert()) {
status_change = true;
}
/*
* Copy over the number of inert moles if it has changed.
*/
TPhInertMoles[iph] = pub_phase_ptr->TMolesInert;
vPhase->TMolesInert = pub_phase_ptr->TMolesInert;
TPhInertMoles[iph] = pub_phase_ptr->totalMolesInert();
vPhase->setTotalMolesInert(pub_phase_ptr->totalMolesInert());
if (TPhInertMoles[iph] > 0.0) {
vPhase->setExistence(2);
vPhase->m_singleSpecies = FALSE;
@ -959,10 +959,10 @@ namespace VCSnonideal {
for (int iph = 0; iph < pub->NPhase; iph++) {
vcs_VolPhase *pubPhase = pub->VPhaseList[iph];
vcs_VolPhase *vPhase = m_VolPhaseList[iph];
pubPhase->TMolesInert = vPhase->TMolesInert;
pubPhase->setTotalMolesInert(vPhase->totalMolesInert());
pubPhase->setTotalMoles(vPhase->TotalMoles());
pubPhase->setElectricPotential(vPhase->electricPotential());
double sumMoles = pubPhase->TMolesInert;
double sumMoles = pubPhase->totalMolesInert();
pubPhase->setMoleFractions(VCS_DATA_PTR(vPhase->moleFractions()));
for (int k = 0; k < pubPhase->NVolSpecies; k++) {
kT = pubPhase->spGlobalIndexVCS(k);