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vcs_VolPhase update: Made more functions private and/or const

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This commit is contained in:
Harry Moffat 2008-06-24 16:18:24 +00:00
parent ba49020585
commit 2a07341974
6 changed files with 77 additions and 48 deletions
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3
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1390,12 +1390,11 @@ namespace VCSnonideal {
* Now, calculate a sample naught gibbs free energy calculation
* at the specified temperature.
*/
VolPhase->G0_calc(vprob->T);
double R = vcsUtil_gasConstant(vprob->m_VCS_UnitsFormat);
for (k = 0; k < nSpPhase; k++) {
vcs_SpeciesProperties *sProp = VolPhase->ListSpeciesPtr[k];
ts_ptr = sProp->SpeciesThermo;
ts_ptr->SS0_feSave = VolPhase->SS0ChemicalPotential[k] / R;
ts_ptr->SS0_feSave = VolPhase->G0_calc_one(k)/ R;
ts_ptr->SS0_TSave = vprob->T;
}

69
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -62,6 +62,7 @@ namespace VCSnonideal {
m_UpToDate_VolStar(false),
m_UpToDate_VolPM(false),
m_UpToDate_GStar(false),
m_UpToDate_G0(false),
Temp(273.15),
Pres(1.01325E5),
RefPres(1.01325E5)
@ -124,6 +125,7 @@ namespace VCSnonideal {
m_UpToDate_VolStar(false),
m_UpToDate_VolPM(false),
m_UpToDate_GStar(false),
m_UpToDate_G0(false),
Temp(b.Temp),
Pres(b.Pres)
{
@ -238,6 +240,7 @@ namespace VCSnonideal {
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
Temp = b.Temp;
Pres = b.Pres;
setState_TP(Temp, Pres);
@ -299,7 +302,7 @@ namespace VCSnonideal {
IndSpecies.resize(nspecies,-1);
if ((int) ListSpeciesPtr.size() >= NVolSpecies) {
if ((int) ListSpeciesPtr.size() >= NVolSpecies) {
for (int i = 0; i < NVolSpecies; i++) {
if (ListSpeciesPtr[i]) {
delete ListSpeciesPtr[i];
@ -332,6 +335,7 @@ namespace VCSnonideal {
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
}
/************************************************************************************/
@ -384,31 +388,21 @@ namespace VCSnonideal {
// Gibbs free energy calculation at a temperature for the reference state
// of each species
/*
* @param TKelvin temperature
*/
void vcs_VolPhase::G0_calc(double tkelvin) {
bool lsame = false;
if (Temp == tkelvin) {
lsame = true;
}
bool doit = !lsame;
setState_TP(tkelvin, Pres);
if (SS0ChemicalPotential[0] == -1) doit = true;
if (doit) {
if (m_useCanteraCalls) {
TP_ptr->getGibbs_ref(VCS_DATA_PTR(SS0ChemicalPotential));
} else {
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
for (int k = 0; k < NVolSpecies; k++) {
int kglob = IndSpecies[k];
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
SS0ChemicalPotential[k] =
R * (sTherm->G0_R_calc(kglob, tkelvin));
}
void vcs_VolPhase::_updateG0() const {
if (m_useCanteraCalls) {
TP_ptr->getGibbs_ref(VCS_DATA_PTR(SS0ChemicalPotential));
} else {
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
for (int k = 0; k < NVolSpecies; k++) {
int kglob = IndSpecies[k];
vcs_SpeciesProperties *sProp = ListSpeciesPtr[k];
VCS_SPECIES_THERMO *sTherm = sProp->SpeciesThermo;
SS0ChemicalPotential[k] =
R * (sTherm->G0_R_calc(kglob, Temp));
}
}
m_UpToDate_G0 = true;
}
/*******************************************************************************/
@ -420,8 +414,10 @@ namespace VCSnonideal {
*
* @return return value of the gibbs free energy
*/
double vcs_VolPhase::G0_calc_one(int kspec, double tkelvin) {
G0_calc(tkelvin);
double vcs_VolPhase::G0_calc_one(int kspec) const {
if (!m_UpToDate_G0) {
_updateG0();
}
return SS0ChemicalPotential[kspec];
}
/*******************************************************************************/
@ -463,7 +459,7 @@ namespace VCSnonideal {
* @return Gstar[kspec] returns the gibbs free energy for the
* standard state of the kspec species.
*/
double vcs_VolPhase::GStar_calc_one(int kspec) {
double vcs_VolPhase::GStar_calc_one(int kspec) const {
if (!m_UpToDate_GStar) {
_updateGStar();
}
@ -741,7 +737,7 @@ namespace VCSnonideal {
* in all of the phases in a VCS problem. Only the
* entries for the current phase are filled in.
*/
void vcs_VolPhase::sendToVCS_GStar(double * const gstar){
void vcs_VolPhase::sendToVCS_GStar(double * const gstar) const {
if (!m_UpToDate_GStar) {
_updateGStar();
}
@ -782,7 +778,7 @@ namespace VCSnonideal {
* @param temperature_Kelvin (Kelvin)
* @param pressure_PA Pressure (MKS units - Pascal)
*/
void vcs_VolPhase::setState_TP(double temp, double pres)
void vcs_VolPhase::setState_TP(const double temp, const double pres)
{
if (Temp == temp) {
if (Pres == pres) {
@ -799,6 +795,21 @@ namespace VCSnonideal {
m_UpToDate_VolStar = false;
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
}
/****************************************************************************/
// Sets the temperature in this object and
// underlying objects
/*
* Sets the temperature and pressure in this object and
* underlying objects. The underlying objects refers to the
* Cantera's ThermoPhase object for this phase.
*
* @param temperature_Kelvin (Kelvin)
*/
void vcs_VolPhase::setState_T(const double temp) {
setState_TP(temp, Pres);
}
/**************************************************************************/
@ -841,7 +852,7 @@ namespace VCSnonideal {
* state
*/
double vcs_VolPhase::VolStar_calc_one(int kspec) const {
if (!m_UpToDate_VolStar) {
if (!m_UpToDate_VolStar) {
_updateVolStar();
}
return StarMolarVol[kspec];

44
Cantera/src/equil/vcs_VolPhase.h
View file

@ -245,14 +245,9 @@ namespace VCSnonideal {
* @return Gstar[kspec] returns the gibbs free energy for the
* standard state of the kth species.
*/
double GStar_calc_one(int kspec);
double GStar_calc_one(int kspec) const;
//! Gibbs free energy calculation at a temperature for the reference state
//! of each species
/*!
* @param TKelvin temperature
*/
void G0_calc(double TKelvin);
//! Gibbs free energy calculation at a temperature for the reference state
//! of a species, return a value for one species
@ -262,7 +257,7 @@ namespace VCSnonideal {
*
* @return return value of the gibbs free energy
*/
double G0_calc_one(int kspec, double TKelvin);
double G0_calc_one(int kspec) const;
//! Molar volume calculation for standard state of one species
/*!
@ -301,7 +296,7 @@ namespace VCSnonideal {
* in all of the phases in a VCS problem. Only the
* entries for the current phase are filled in.
*/
void sendToVCS_GStar(double * const gstar);
void sendToVCS_GStar(double * const gstar) const;
//! Sets the temperature and pressure in this object and
//! underlying objects
@ -313,7 +308,18 @@ namespace VCSnonideal {
* @param temperature_Kelvin (Kelvin)
* @param pressure_PA Pressure (MKS units - Pascal)
*/
void setState_TP(double temperature_Kelvin, double pressure_PA);
void setState_TP(const double temperature_Kelvin, const double pressure_PA);
//! Sets the temperature in this object and
//! underlying objects
/*!
* Sets the temperature and pressure in this object and
* underlying objects. The underlying objects refers to the
* Cantera's ThermoPhase object for this phase.
*
* @param temperature_Kelvin (Kelvin)
*/
void setState_T(const double temperature_Kelvin);
// Downloads the ln ActCoeff jacobian into the VCS version of the
// ln ActCoeff jacobian.
@ -417,6 +423,13 @@ namespace VCSnonideal {
*/
void _updateGStar() const;
//! Gibbs free energy calculation at a temperature for the reference state
//! of each species
/*!
*
*/
void _updateG0() const;
//! Molar volume calculation for standard states
/*!
* Calculate the molar volume for the standard states
@ -703,7 +716,8 @@ namespace VCSnonideal {
* units are m**3
*/
mutable double m_totalVol;
private:
//! Vector of calculated SS0 chemical potentials for the
//! current Temperature.
/*!
@ -716,7 +730,6 @@ namespace VCSnonideal {
*/
mutable std::vector<double> SS0ChemicalPotential;
private:
//! Vector of calculated Star chemical potentials for the
//! current Temperature and pressure.
/*!
@ -806,6 +819,13 @@ namespace VCSnonideal {
*/
mutable bool m_UpToDate_GStar;
//! Boolean indicating whether G0 is uptodate.
/*!
* G0 is sensitive to the temperature and the pressure, only
*/
mutable bool m_UpToDate_G0;
//! Current value of the temperature for this object, and underlying objects
double Temp;

4
Cantera/src/equil/vcs_prob.cpp
View file

@ -320,7 +320,6 @@ namespace VCSnonideal {
" SS0ChemPot StarChemPot\n");
for (iphase = 0; iphase < NPhase; iphase++) {
Vphase = VPhaseList[iphase];
Vphase->G0_calc(T);
Vphase->setState_TP(T, PresPA);
for (int kindex = 0; kindex < Vphase->NVolSpecies; kindex++) {
int kglob = Vphase->IndSpecies[kindex];
@ -331,8 +330,7 @@ namespace VCSnonideal {
plogf(" ");
}
plogf("%16g %16g\n",
Vphase->SS0ChemicalPotential[kindex],
plogf("%16g %16g\n", Vphase->G0_calc_one(kindex),
Vphase->GStar_calc_one(kindex));
}
}

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

@ -970,7 +970,7 @@ namespace VCSnonideal {
pubPhase->setMoleFractions(VCS_DATA_PTR(vPhase->moleFractions()));
for (int k = 0; k < pubPhase->NVolSpecies; k++) {
kT = pubPhase->IndSpecies[k];
pubPhase->SS0ChemicalPotential[k] = vPhase->SS0ChemicalPotential[k];
//pubPhase->SS0ChemicalPotential[k] = vPhase->SS0ChemicalPotential[k];
pubPhase->StarMolarVol[k] = vPhase->StarMolarVol[k];
pubPhase->PartialMolarVol[k] = vPhase->PartialMolarVol[k];
pubPhase->ActCoeff[k] = vPhase->ActCoeff[k];

3
Cantera/src/equil/vcs_species_thermo.cpp
View file

@ -280,7 +280,8 @@ double VCS_SPECIES_THERMO::G0_R_calc(int kglob, double TKelvin)
if (UseCanteraCalls) {
AssertThrowVCS(m_VCS_UnitsFormat == VCS_UNITS_MKS, "Possible inconsistency");
int kspec = IndexSpeciesPhase;
fe = OwningPhase->G0_calc_one(kspec, TKelvin);
OwningPhase->setState_T(TKelvin);
fe = OwningPhase->G0_calc_one(kspec);
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
fe /= R;
} else {