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vcs_VolPhase update: Made more members private

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This commit is contained in:
Harry Moffat 2008-06-26 17:51:11 +00:00
parent 4e051200f8
commit 62133ce1b4
7 changed files with 168 additions and 94 deletions
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8
Cantera/src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -1283,7 +1283,7 @@ namespace VCSnonideal {
/*
* Fill in the vcs_SpeciesProperty structure
*/
vcs_SpeciesProperties *sProp = VolPhase->ListSpeciesPtr[k];
vcs_SpeciesProperties *sProp = VolPhase->speciesProperty(k);
sProp->NumElements = vprob->ne;
sProp->SpName = vprob->SpName[kT];
sProp->SpeciesThermo = ts_ptr;
@ -1392,7 +1392,7 @@ namespace VCSnonideal {
*/
double R = vcsUtil_gasConstant(vprob->m_VCS_UnitsFormat);
for (k = 0; k < nSpPhase; k++) {
vcs_SpeciesProperties *sProp = VolPhase->ListSpeciesPtr[k];
vcs_SpeciesProperties *sProp = VolPhase->speciesProperty(k);
ts_ptr = sProp->SpeciesThermo;
ts_ptr->SS0_feSave = VolPhase->G0_calc_one(k)/ R;
ts_ptr->SS0_TSave = vprob->T;
@ -1512,9 +1512,9 @@ namespace VCSnonideal {
}
volPhase->setMolesFromVCS(VCS_STATECALC_OLD, VCS_DATA_PTR(vprob->w));
if (volPhase->TotalMoles() > 0.0) {
volPhase->Existence = 1;
volPhase->setExistence(1);
} else {
volPhase->Existence = 0;
volPhase->setExistence(0);
}
}
/*

161
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -44,7 +44,7 @@ namespace VCSnonideal {
m_molarVolInert(1000.),
m_activityConvention(0),
m_isIdealSoln(false),
Existence(0),
m_existence(0),
m_MFStartIndex(0),
Activity_Coeff_Model(VCS_AC_CONSTANT),
IndSpecies(0),
@ -68,7 +68,7 @@ namespace VCSnonideal {
{
m_owningSolverObject = owningSolverObject;
}
/************************************************************************************/
/***************************************************************************/
/*
*
@ -106,7 +106,7 @@ namespace VCSnonideal {
TMolesInert(b.TMolesInert),
m_activityConvention(b.m_activityConvention),
m_isIdealSoln(b.m_isIdealSoln),
Existence(b.Existence),
m_existence(b.m_existence),
m_MFStartIndex(b.m_MFStartIndex),
Activity_Coeff_Model(b.Activity_Coeff_Model),
//IndSpeciesContig(b.IndSpeciesContig),
@ -133,7 +133,7 @@ namespace VCSnonideal {
*/
*this = b;
}
/***********************************************************************************/
/***************************************************************************/
/*
* Assignment operator()
@ -183,7 +183,7 @@ namespace VCSnonideal {
TMolesInert = b.TMolesInert;
m_activityConvention = b.m_activityConvention;
m_isIdealSoln = b.m_isIdealSoln;
Existence = b.Existence;
m_existence = b.m_existence;
m_MFStartIndex = b.m_MFStartIndex;
Activity_Coeff_Model = b.Activity_Coeff_Model;
@ -245,7 +245,7 @@ namespace VCSnonideal {
}
return *this;
}
/************************************************************************************/
/***************************************************************************/
void vcs_VolPhase::resize(int phaseNum, int nspecies, const char *phaseName,
double molesInert) {
@ -260,7 +260,7 @@ namespace VCSnonideal {
TMolesInert = molesInert;
if (TMolesInert > 0.0) {
Existence = 2;
m_existence = 2;
}
m_phi = 0.0;
@ -334,7 +334,7 @@ namespace VCSnonideal {
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
}
/************************************************************************************/
/***************************************************************************/
//! Evaluate activity coefficients
/*!
@ -365,7 +365,7 @@ namespace VCSnonideal {
}
m_UpToDate_AC = true;
}
/***********************************************************************************/
/***************************************************************************/
/*
*
@ -380,7 +380,7 @@ namespace VCSnonideal {
}
return(ActCoeff[kspec]);
}
/************************************************************************************/
/***************************************************************************/
// Gibbs free energy calculation at a temperature for the reference state
// of each species
@ -401,7 +401,7 @@ namespace VCSnonideal {
}
m_UpToDate_G0 = true;
}
/*******************************************************************************/
/***************************************************************************/
// Gibbs free energy calculation at a temperature for the reference state
// of a species, return a value for one species
@ -417,7 +417,7 @@ namespace VCSnonideal {
}
return SS0ChemicalPotential[kspec];
}
/*******************************************************************************/
/***************************************************************************/
// Gibbs free energy calculation for standard states
/*
@ -442,7 +442,7 @@ namespace VCSnonideal {
}
m_UpToDate_GStar = true;
}
/*****************************************************************************/
/***************************************************************************/
// Gibbs free energy calculation for standard state of one species
/*
@ -462,7 +462,7 @@ namespace VCSnonideal {
}
return StarChemicalPotential[kspec];
}
/*****************************************************************************/
/***************************************************************************/
// Set the mole fractions from a conventional mole fraction vector
/*
@ -485,7 +485,7 @@ namespace VCSnonideal {
m_UpToDate = false;
m_vcsStateStatus = VCS_STATECALC_TMP;
}
/****************************************************************************/
/***************************************************************************/
// Updates the mole fractions in subobjects
/*
@ -503,13 +503,13 @@ namespace VCSnonideal {
m_UpToDate_VolPM = false;
}
}
/****************************************************************************/
/***************************************************************************/
// Return a const reference to the mole fraction vector in the phase
const std::vector<double> & vcs_VolPhase::moleFractions() const {
return Xmol;
}
/****************************************************************************/
/***************************************************************************/
// Set the moles within the phase
/*
@ -581,7 +581,7 @@ namespace VCSnonideal {
Xmol[k] = tmp / v_totalMoles;
}
}
Existence = 1;
m_existence = 1;
} else {
// This is where we will start to store a better approximation
// for the mole fractions, when the phase doesn't exist.
@ -589,7 +589,7 @@ namespace VCSnonideal {
for (int k = 0; k < NVolSpecies; k++) {
Xmol[k] = 1.0 / NVolSpecies;
}
Existence = 0;
m_existence = 0;
}
/*
* Update the electric potential if it is a solution variable
@ -605,12 +605,12 @@ namespace VCSnonideal {
double phi = molesSpeciesVCS[kglob];
setElectricPotential(phi);
if (NVolSpecies == 1) {
Existence = 1;
m_existence = 1;
}
}
_updateMoleFractionDependencies();
if (TMolesInert > 0.0) {
Existence = 2;
m_existence = 2;
}
/*
* Set flags indicating we are up to date with the VCS state vector.
@ -619,7 +619,7 @@ namespace VCSnonideal {
m_vcsStateStatus = stateCalc;
}
/******************************************************************************/
/***************************************************************************/
// Set the moles within the phase
/*
@ -628,7 +628,8 @@ namespace VCSnonideal {
* a gather routine.
*
*
* @param molesSpeciesVCS array of mole numbers. Note, the indecises for species in
* @param molesSpeciesVCS array of mole numbers. Note,
* the indecises for species in
* this array may not be contiguous. IndSpecies[] is needed
* to gather the species into the local contiguous vector
* format.
@ -652,7 +653,7 @@ namespace VCSnonideal {
}
}
}
/******************************************************************************/
/***************************************************************************/
// Update the moles within the phase, if necessary
/*
@ -699,7 +700,7 @@ namespace VCSnonideal {
AC[kglob] = ActCoeff[k];
}
}
/****************************************************************************/
/***************************************************************************/
// Fill in the partial molar volume vector for VCS
/*
@ -722,7 +723,7 @@ namespace VCSnonideal {
}
return m_totalVol;
}
/****************************************************************************/
/***************************************************************************/
// Fill in the partial molar volume vector for VCS
/*
@ -744,7 +745,7 @@ namespace VCSnonideal {
gstar[kglob] = StarChemicalPotential[k];
}
}
/****************************************************************************/
/***************************************************************************/
void vcs_VolPhase::setElectricPotential(const double phi) {
@ -758,12 +759,12 @@ namespace VCSnonideal {
m_UpToDate_VolPM = false;
m_UpToDate_GStar = false;
}
/*****************************************************************************/
/***************************************************************************/
double vcs_VolPhase::electricPotential() const {
return m_phi;
}
/****************************************************************************/
/***************************************************************************/
// Sets the temperature and pressure in this object and
// underlying objects
@ -794,7 +795,7 @@ namespace VCSnonideal {
m_UpToDate_GStar = false;
m_UpToDate_G0 = false;
}
/****************************************************************************/
/***************************************************************************/
// Sets the temperature in this object and
// underlying objects
@ -808,7 +809,7 @@ namespace VCSnonideal {
void vcs_VolPhase::setState_T(const double temp) {
setState_TP(temp, Pres);
}
/**************************************************************************/
/***************************************************************************/
// Molar volume calculation for standard states
/*
@ -833,7 +834,7 @@ namespace VCSnonideal {
}
m_UpToDate_VolStar = true;
}
/*****************************************************************************/
/***************************************************************************/
// Molar volume calculation for standard state of one species
/*
@ -854,7 +855,7 @@ namespace VCSnonideal {
}
return StarMolarVol[kspec];
}
/****************************************************************************/
/***************************************************************************/
// Calculate the partial molar volumes of all species and return the
// total volume
@ -898,7 +899,7 @@ namespace VCSnonideal {
m_UpToDate_VolPM = true;
return m_totalVol;
}
/************************************************************************************/
/***************************************************************************/
/*
* _updateLnActCoeffJac():
@ -971,7 +972,7 @@ namespace VCSnonideal {
_updateMoleFractionDependencies();
_updateActCoeff();
}
/************************************************************************************/
/***************************************************************************/
// Downloads the ln ActCoeff jacobian into the VCS version of the
// ln ActCoeff jacobian.
@ -985,7 +986,8 @@ namespace VCSnonideal {
* j = id of the species mole number
* k = id of the species activity coefficient
*/
void vcs_VolPhase::sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS) {
void
vcs_VolPhase::sendToVCS_LnActCoeffJac(double * const * const LnACJac_VCS) {
/*
* update the Ln Act Coeff jacobian entries with respect to the
* mole number of species in the phase -> we always assume that
@ -1007,7 +1009,7 @@ namespace VCSnonideal {
}
}
}
/************************************************************************************/
/***************************************************************************/
// Set the pointer for Cantera's ThermoPhase parameter
/*
@ -1064,7 +1066,7 @@ namespace VCSnonideal {
m_useCanteraCalls = false;
}
}
/************************************************************************************/
/***************************************************************************/
// Return a const ThermoPhase pointer corresponding to this phase
/*
@ -1073,22 +1075,38 @@ namespace VCSnonideal {
const Cantera::ThermoPhase *vcs_VolPhase::ptrThermoPhase() const {
return TP_ptr;
}
/************************************************************************************/
/***************************************************************************/
double vcs_VolPhase::TotalMoles() const {
return v_totalMoles;
}
/************************************************************************************/
/***************************************************************************/
double vcs_VolPhase::molefraction(int k) const {
return Xmol[k];
}
/************************************************************************************/
/***************************************************************************/
void vcs_VolPhase::setTotalMoles(double tmols) {
v_totalMoles = tmols;
// Sets the total moles in the phase
/*
* We don't have to flag the internal state as changing here
* because we have just changed the total moles.
*
* @param totalMols Total moles in the phase (kmol)
*/
void vcs_VolPhase::setTotalMoles(const double totalMols) {
v_totalMoles = totalMols;
if (TMolesInert > 0.0) {
m_existence = 2;
} else {
if (totalMols > 0.0) {
m_existence = 1;
} else {
m_existence = 0;
}
}
}
/************************************************************************************/
/***************************************************************************/
// Sets the mole flag within the object to out of date
/*
@ -1101,7 +1119,7 @@ namespace VCSnonideal {
m_vcsStateStatus = stateCalc;
}
}
/************************************************************************************/
/***************************************************************************/
// Sets the mole flag within the object to be current
/*
@ -1111,7 +1129,7 @@ namespace VCSnonideal {
m_UpToDate = true;
m_vcsStateStatus = stateCalc;
}
/************************************************************************************/
/***************************************************************************/
// Return a string representing the equation of state
@ -1154,30 +1172,73 @@ namespace VCSnonideal {
std::string sss=st;
return sss;
}
/**********************************************************************/
/***************************************************************************/
// Returns whether the phase is an ideal solution phase
bool vcs_VolPhase::isIdealSoln() const {
return m_isIdealSoln;
}
/**********************************************************************/
/***************************************************************************/
// Returns whether the phase uses Cantera calls
bool vcs_VolPhase::usingCanteraCalls() const {
return m_useCanteraCalls;
}
/**********************************************************************/
/***************************************************************************/
int vcs_VolPhase::phiVarIndex() const {
return m_phiVarIndex;
}
/**********************************************************************/
/***************************************************************************/
void vcs_VolPhase::setPhiVarIndex(int phiVarIndex) {
m_phiVarIndex = phiVarIndex;
}
/***************************************************************************/
// Retrieve the kth Species structure for the species belonging to this phase
/*
* The index into this vector is the species index within the phase.
*
* @param kindex kth species index.
*/
vcs_SpeciesProperties * vcs_VolPhase::speciesProperty(const int kindex) {
return ListSpeciesPtr[kindex];
}
/***************************************************************************/
// Boolean indicating whether the phase exists or not
int vcs_VolPhase::exists() const {
return m_existence;
}
/**********************************************************************/
// Set the existence flag in the object
void vcs_VolPhase::setExistence(const int existence) {
if (existence == 0) {
if (v_totalMoles != 0.0) {
#ifdef DEBUG_MODE
plogf("vcs_VolPhase::setExistence setting false existence for phase with moles");
plogendl();
exit(-1);
#endif
v_totalMoles = 0.0;
}
}
#ifdef DEBUG_MODE
else {
if (TMolesInert == 0.0) {
if (v_totalMoles == 0.0) {
plogf("vcs_VolPhase::setExistence setting true existence for phase with no moles");
plogendl();
exit(-1);
}
}
}
#endif
m_existence = existence;
}
/**********************************************************************/
}

34
Cantera/src/equil/vcs_VolPhase.h
View file

@ -368,9 +368,12 @@ namespace VCSnonideal {
//! Sets the total moles in the phase
/*!
* We don't have to flag the internal state as changing here
* because we have just changed the total moles.
*
* @param totalMols Total moles in the phase (kmol)
*/
void setTotalMoles(double totalMols);
void setTotalMoles(const double totalMols);
//! Sets the mole flag within the object to out of date
/*!
@ -406,6 +409,28 @@ namespace VCSnonideal {
void setPhiVarIndex(int phiVarIndex);
//! Retrieve the kth Species structure for the species belonging to this phase
/*!
* The index into this vector is the species index within the phase.
*
* @param kindex kth species index.
*/
vcs_SpeciesProperties * speciesProperty(int kindex);
//! int indicating whether the phase exists or not
int exists() const;
//! Set the existence flag in the object
/*!
* Note the total moles of the phase must have been set appropriately
* before calling this routine.
*
* @param existence Phase existence flag
*
* @note try to eliminate this routine
*/
void setExistence(const int existence);
private:
//! Evaluate the activity coefficients at the current conditions
@ -609,6 +634,7 @@ namespace VCSnonideal {
//! uniformly equal to one.
bool m_isIdealSoln;
private:
//! Current state of existence:
/*!
* 0 : Doesn't exist currently
@ -617,9 +643,9 @@ namespace VCSnonideal {
* inerts which can't exist in any other
* phase
*/
int Existence;
int m_existence;
private:
// Index of the first MF species in the list of unknowns for this phase
/*!
* This is always equal to zero.
@ -645,12 +671,14 @@ namespace VCSnonideal {
*/
std::vector<int> IndSpecies;
private:
//! Vector of Species structures for the species belonging to this phase
/*!
* The index into this vector is the species index within the phase.
*/
std::vector<vcs_SpeciesProperties *> ListSpeciesPtr;
public:
//! Units for the chemical potential data, pressure data, volume,
//! and species amounts
/*!

9
Cantera/src/equil/vcs_inest.cpp
View file

@ -148,13 +148,6 @@ namespace VCSnonideal {
} else {
m_molNumSpecies_old[kspec] = 0.0;
}
if (m_molNumSpecies_old[kspec] > 0.0) {
if (Vphase->Existence == 0) {
Vphase->Existence = 1;
}
} else if (m_SSPhase[kspec]) {
Vphase->Existence = 0;
}
}
/*
@ -164,7 +157,7 @@ namespace VCSnonideal {
(void) vcs_basopt(FALSE, aw, sa, sm, ss, test, &conv);
/* ***************************************************************** */
/* **** CALCULATE TOTAL GASEOUS AND LIQUID MOLES, ****************** */
/* **** CALCULATE TOTAL MOLES, ****************** */
/* **** CHEMICAL POTENTIALS OF BASIS ****************** */
/* ***************************************************************** */
/*

8
Cantera/src/equil/vcs_prep.cpp
View file

@ -24,9 +24,6 @@
namespace VCSnonideal {
/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
void VCS_SOLVE::vcs_SSPhase(void)
/**************************************************************************
@ -54,7 +51,7 @@ namespace VCSnonideal {
Vphase = m_VolPhaseList[iph];
Vphase->SingleSpecies = false;
if (TPhInertMoles[iph] > 0.0) {
Vphase->Existence = 2;
Vphase->setExistence(2);
}
if (numPhSpecies[iph] <= 1) {
if (TPhInertMoles[iph] == 0.0) {
@ -77,7 +74,6 @@ namespace VCSnonideal {
else m_SSPhase[kspec] = FALSE;
}
}
/*****************************************************************************/
// This routine is mostly concerned with changing the private data
@ -143,7 +139,7 @@ namespace VCSnonideal {
int pID = m_phaseID[kspec];
int spPhIndex = m_speciesLocalPhaseIndex[kspec];
vcs_VolPhase *vPhase = m_VolPhaseList[pID];
vcs_SpeciesProperties *spProp = vPhase->ListSpeciesPtr[spPhIndex];
vcs_SpeciesProperties *spProp = vPhase->speciesProperty(spPhIndex);
double sz = 0.0;
int eSize = spProp->FormulaMatrixCol.size();
for (int e = 0; e < eSize; e++) {

6
Cantera/src/equil/vcs_solve.cpp
View file

@ -724,7 +724,7 @@ namespace VCSnonideal {
*/
Vphase = m_VolPhaseList[iph];
for (int k = 0; k < Vphase->NVolSpecies; k++) {
vcs_SpeciesProperties *sProp = Vphase->ListSpeciesPtr[k];
vcs_SpeciesProperties *sProp = Vphase->speciesProperty(k);
int kT = Vphase->IndSpecies[k];
sProp->SpeciesThermo = m_speciesThermoList[kT];
}
@ -891,7 +891,7 @@ namespace VCSnonideal {
TPhInertMoles[iph] = pub_phase_ptr->TMolesInert;
vPhase->TMolesInert = pub_phase_ptr->TMolesInert;
if (TPhInertMoles[iph] > 0.0) {
vPhase->Existence = 2;
vPhase->setExistence(2);
vPhase->SingleSpecies = FALSE;
}
@ -959,7 +959,7 @@ namespace VCSnonideal {
for (int iph = 0; iph < pub->NPhase; iph++) {
vcs_VolPhase *pubPhase = pub->VPhaseList[iph];
vcs_VolPhase *vPhase = m_VolPhaseList[iph];
pubPhase->Existence = vPhase->Existence;
//pubPhase->setExistence(vPhase->exists());
// Note pubPhase is not the same as vPhase, since they contain
// different indexing into the solution vector.
// pubPhase->TMoles = vPhase->TMoles;

36
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -599,8 +599,8 @@ namespace VCSnonideal {
*/
if (resurrect) {
bool phaseResurrected = false;
if (Vphase->Existence == 0) {
Vphase->Existence = 1;
if (Vphase->exists() == 0) {
//Vphase->setExistence(1);
phaseResurrected = true;
}
--m_numRxnMinorZeroed;
@ -843,7 +843,7 @@ namespace VCSnonideal {
*/
iph = m_phaseID[kspec];
Vphase = m_VolPhaseList[iph];
Vphase->Existence = 0;
//Vphase->setExistence(0);
#ifdef DEBUG_MODE
sprintf(ANOTE, "zeroing out SS phase: ");
#endif
@ -2286,19 +2286,19 @@ namespace VCSnonideal {
* If it is extinct, call the delete_multiphase() function.
*/
if (! m_SSPhase[klast]) {
if (Vphase->Existence != 2) {
Vphase->Existence = 0;
if (Vphase->exists() != 2) {
bool stillExists = false;
for (int k = 0; k < m_numSpeciesRdc; k++) {
if (m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
if (m_phaseID[k] == iph) {
if (m_molNumSpecies_old[k] > 0.0) {
Vphase->Existence = 1;
stillExists = true;
break;
}
}
}
}
if (Vphase->Existence == 0) {
if (!stillExists) {
vcs_delete_multiphase(iph);
}
}
@ -2365,8 +2365,8 @@ namespace VCSnonideal {
* for those other species.
*/
if (! m_SSPhase[kspec]) {
if (Vphase->Existence == 0) {
Vphase->Existence = 1;
if (Vphase->exists() == 0) {
Vphase->setExistence(1);
for (k = 0; k < m_numSpeciesTot; k++) {
if (m_phaseID[k] == iph) {
i = k - m_numComponents;
@ -2376,7 +2376,7 @@ namespace VCSnonideal {
}
}
} else {
Vphase->Existence = 1;
Vphase->setExistence(1);
}
++(m_numRxnRdc);
@ -2413,7 +2413,7 @@ namespace VCSnonideal {
/*
* set the phase existence flag to dead
*/
Vphase->Existence = 0;
Vphase->setTotalMoles(0.0);
#ifdef DEBUG_MODE
if (m_debug_print_lvl >= 2) {
plogf(" --- delete_multiphase %d, %s\n", iph, Vphase->PhaseName.c_str());
@ -2653,7 +2653,7 @@ namespace VCSnonideal {
// Check first to see if the phase is in fact deleted
const vcs_VolPhase *Vphase = m_VolPhaseList[iphase];
if (Vphase->Existence != 0) {
if (Vphase->exists() != 0) {
return false;
}
int irxn, kspec;
@ -3221,9 +3221,9 @@ namespace VCSnonideal {
}
m_molNumSpecies_old[k] = 0.0;
iph = m_phaseID[k];
Vphase = m_VolPhaseList[iph];
Vphase->Existence = 0;
m_tPhaseMoles_old[iph] = 0.0;
Vphase = m_VolPhaseList[iph];
Vphase->setTotalMoles(0.0);
if (k == kspec) {
m_rxnStatus[irxn] = VCS_SPECIES_ZEROEDSS;
if (m_SSPhase[kspec] != 1) {
@ -4906,13 +4906,9 @@ namespace VCSnonideal {
// Took out because we aren't updating mole fractions in Vphase
// Vphase->TMoles = m_tPhaseMoles_old[i];
if (m_tPhaseMoles_old[i] == 0.0) {
Vphase->Existence = 0;
Vphase->setTotalMoles(0.0);
} else {
if (TPhInertMoles[i] > 0.0) {
Vphase->Existence = 2;
} else {
Vphase->Existence = 1;
}
Vphase->setTotalMoles(m_tPhaseMoles_old[i]);
}
}
m_totalMolNum = sum;