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vcs_volPhase upgrade: more members are private

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This commit is contained in:
Harry Moffat 2008-08-01 16:05:38 +00:00
parent 070f994c6e
commit 0b6ccbcbef
7 changed files with 117 additions and 79 deletions
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4
Cantera/src/equil/vcs_DoubleStarStar.cpp
View file

@ -126,6 +126,10 @@ double * const * const DoubleStarStar::baseDataAddr() {
return (double * const * const) &(m_colAddr[0]);
}
double const * const * const DoubleStarStar::constBaseDataAddr() const {
return (double const * const * const) &(m_colAddr[0]);
}
// Number of rows
int DoubleStarStar::nRows() const {
return m_nrows;

8
Cantera/src/equil/vcs_DoubleStarStar.h
View file

@ -94,6 +94,14 @@ public:
*/
double * const * const baseDataAddr();
//! Returns a const double ** pointer to the base address
/*!
* This is the second way to get to the data
* This returns a double ** which can later be used in
* Dmatrix[icol][irow] notation to get to the data
*/
double const * const * const constBaseDataAddr() const;
//! Number of rows
int nRows() const;

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

@ -987,7 +987,7 @@ namespace VCSnonideal {
* Query the ThermoPhase object to find out what convention
* it uses for the specification of activity and Standard State.
*/
VolPhase->m_activityConvention = tPhase->activityConvention();
VolPhase->p_activityConvention = tPhase->activityConvention();
/*
* Assign the value of eqn of state
* -> Handle conflicts here.
@ -1092,7 +1092,7 @@ namespace VCSnonideal {
/*
* Transfer the type of unknown
*/
vprob->SpeciesUnknownType[kT] = VolPhase->m_speciesUnknownType[k];
vprob->SpeciesUnknownType[kT] = VolPhase->speciesUnknownType(k);
/*
* Transfer the species information from the
* volPhase structure to the VPROB structure

46
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -37,18 +37,17 @@ namespace VCSnonideal {
m_singleSpecies(true),
m_gasPhase(false),
m_eqnState(VCS_EOS_CONSTANT),
m_numElemConstraints(0),
ChargeNeutralityElement(-1),
p_VCS_UnitsFormat(VCS_UNITS_MKS),
p_activityConvention(0),
m_numElemConstraints(0),
m_elemGlobalIndex(0),
NVolSpecies(0),
m_totalMolesInert(0.0),
m_activityConvention(0),
m_isIdealSoln(false),
m_existence(0),
m_MFStartIndex(0),
IndSpecies(0),
//IndSpeciesContig(true),
p_VCS_UnitsFormat(VCS_UNITS_MKS),
m_useCanteraCalls(false),
TP_ptr(0),
v_totalMoles(0.0),
@ -99,15 +98,15 @@ namespace VCSnonideal {
m_singleSpecies(b.m_singleSpecies),
m_gasPhase(b.m_gasPhase),
m_eqnState(b.m_eqnState),
m_numElemConstraints(b.m_numElemConstraints),
ChargeNeutralityElement(b.ChargeNeutralityElement),
p_VCS_UnitsFormat(b.p_VCS_UnitsFormat),
p_activityConvention(b.p_activityConvention),
m_numElemConstraints(b.m_numElemConstraints),
NVolSpecies(b.NVolSpecies),
m_totalMolesInert(b.m_totalMolesInert),
m_activityConvention(b.m_activityConvention),
m_isIdealSoln(b.m_isIdealSoln),
m_existence(b.m_existence),
m_MFStartIndex(b.m_MFStartIndex),
p_VCS_UnitsFormat(b.p_VCS_UnitsFormat),
m_useCanteraCalls(b.m_useCanteraCalls),
TP_ptr(b.TP_ptr),
v_totalMoles(b.v_totalMoles),
@ -163,13 +162,13 @@ namespace VCSnonideal {
m_elementNames[e] = b.m_elementNames[e];
}
ElActive = b.ElActive;
m_elementActive = b.m_elementActive;
m_elementType = b.m_elementType;
FormulaMatrix.resize(m_numElemConstraints, NVolSpecies, 0.0);
m_formulaMatrix.resize(m_numElemConstraints, NVolSpecies, 0.0);
for (int e = 0; e < m_numElemConstraints; e++) {
for (int k = 0; k < NVolSpecies; k++) {
FormulaMatrix[e][k] = b.FormulaMatrix[e][k];
m_formulaMatrix[e][k] = b.m_formulaMatrix[e][k];
}
}
@ -178,7 +177,7 @@ namespace VCSnonideal {
NVolSpecies = b.NVolSpecies;
PhaseName = b.PhaseName;
m_totalMolesInert = b.m_totalMolesInert;
m_activityConvention = b.m_activityConvention;
p_activityConvention= b.p_activityConvention;
m_isIdealSoln = b.m_isIdealSoln;
m_existence = b.m_existence;
m_MFStartIndex = b.m_MFStartIndex;
@ -339,9 +338,9 @@ namespace VCSnonideal {
m_elementNames.resize(numElemConstraints);
ElActive.resize(numElemConstraints+1, 1);
m_elementActive.resize(numElemConstraints+1, 1);
m_elementType.resize(numElemConstraints, VCS_ELEM_TYPE_ABSPOS);
FormulaMatrix.resize(numElemConstraints, NVolSpecies, 0.0);
m_formulaMatrix.resize(numElemConstraints, NVolSpecies, 0.0);
m_elementNames.resize(numElemConstraints, "");
m_elemGlobalIndex.resize(numElemConstraints, -1);
@ -1414,7 +1413,7 @@ namespace VCSnonideal {
ename = tPhase->elementName(eT);
if (ename == "E") {
eFound = eT;
ElActive[eT] = 0;
m_elementActive[eT] = 0;
m_elementType[eT] = VCS_ELEM_TYPE_ELECTRONCHARGE;
}
}
@ -1430,7 +1429,7 @@ namespace VCSnonideal {
if (eFound == -2) {
eFound = ne;
m_elementType[ne] = VCS_ELEM_TYPE_ELECTRONCHARGE;
ElActive[ne] = 0;
m_elementActive[ne] = 0;
std::string ename = "E";
m_elementNames[ne] = ename;
ne++;
@ -1439,7 +1438,7 @@ namespace VCSnonideal {
}
FormulaMatrix.resize(ne, ns, 0.0);
m_formulaMatrix.resize(ne, ns, 0.0);
m_speciesUnknownType.resize(ns, VCS_SPECIES_TYPE_MOLNUM);
@ -1466,7 +1465,7 @@ namespace VCSnonideal {
m_elementNames[e] = ename;
}
double * const * const fm = FormulaMatrix.baseDataAddr();
double * const * const fm = m_formulaMatrix.baseDataAddr();
for (k = 0; k < ns; k++) {
e = 0;
for (eT = 0; eT < nebase; eT++) {
@ -1516,5 +1515,18 @@ namespace VCSnonideal {
void vcs_VolPhase::setElementType(const int e, const int eType) {
m_elementType[e] = eType;
}
double const * const * const vcs_VolPhase::getFormulaMatrix() const {
double const * const * const fm = m_formulaMatrix.constBaseDataAddr();
return fm;
}
int vcs_VolPhase::speciesUnknownType(const int k) const {
return m_speciesUnknownType[k];
}
int vcs_VolPhase::elementActive(const int e) const {
return m_elementActive[e];
}
}

122
Cantera/src/equil/vcs_VolPhase.h
View file

@ -511,6 +511,29 @@ namespace VCSnonideal {
*/
int transferElementsFM(const Cantera::ThermoPhase * const tPhase);
//! Get a constant form of the Species Formula Matrix
/*!
* Returns a double ** pointer such that
*
* fm[e][f] is the formula matrix entry for element e for species k
*/
double const * const * const getFormulaMatrix() const;
//! Returns the type of the species unknown
/*!
* @param k species index
*
* returns the SpeciesUnknownType[k] = type of species
* Normal -> VCS_SPECIES_TYPE_MOLUNK
* ( unknown is the mole number in the phase)
* metal electron -> VCS_SPECIES_INTERFACIALVOLTAGE
* ( unknown is the interfacial voltage (volts)
*/
int speciesUnknownType(const int k) const;
int elementActive(const int e) const;
private:
//! Evaluate the activity coefficients at the current conditions
@ -580,6 +603,7 @@ namespace VCSnonideal {
*/
void _updateMoleFractionDependencies();
/*************************************************************************
* MEMBER DATA *
@ -627,14 +651,6 @@ namespace VCSnonideal {
*/
int m_eqnState;
private:
//! Number of element constraints within the problem
/*!
* This is usually equal to the number of elements.
*/
int m_numElemConstraints;
public:
//! This is the element number for the charge neutrality
//! condition of the phase
/*!
@ -643,19 +659,58 @@ namespace VCSnonideal {
*/
int ChargeNeutralityElement;
//! Units for the chemical potential data, pressure data, volume,
//! and species amounts
/*!
* All internally storred quantities will have these units. Also, printed
* quantitities will display in these units. Input quantities are expected
* in these units.
*
* Chem_Pot Pres vol moles
* ----------------------------------------------------------------------
* -1 VCS_UNITS_KCALMOL = kcal/gmol Pa m**3 kmol
* 0 VCS_UNITS_UNITLESS = MU / RT -> no units Pa m**3 kmol
* 1 VCS_UNITS_KJMOL = kJ / gmol Pa m**3 kmol
* 2 VCS_UNITS_KELVIN = KELVIN -> MU / R Pa m**3 kmol
* 3 VCS_UNITS_MKS = Joules / Kmol (Cantera) Pa m**3 kmol
* ----------------------------------------------------------------------
*
* see vcs_defs.h for more information.
*
* Currently, this value should be the same as the owning VCS_PROB or
* VCS_SOLVE object. There is no code for handling anything else atm.
*
* (This variable is needed for the vcsc code, where it is not equal
* to VCS_UNITS_MKS).
*/
int p_VCS_UnitsFormat;
//! Convention for the activity formulation
/*!
* 0 = molar based activities (default)
* 1 = Molality based activities
* mu = mu_0 + ln a_molality
* standard state is based on unity molality
*/
int p_activityConvention;
private:
//! Number of element constraints within the problem
/*!
* This is usually equal to the number of elements.
*/
int m_numElemConstraints;
//! vector of strings containing the element constraint names
/*!
* Length = nElemConstraints
*/
std::vector<std::string> m_elementNames;
public:
//! boolean indicating whether an element constraint is active
//! for the current problem
std::vector<int> ElActive;
std::vector<int> m_elementActive;
private:
//! Type of the element constraint
/*!
* m_elType[j] = type of the element
@ -669,7 +724,6 @@ namespace VCSnonideal {
*/
std::vector<int> m_elementType;
public:
//! Formula Matrix for the phase
/*!
* FormulaMatrix[j][kspec]
@ -677,7 +731,7 @@ namespace VCSnonideal {
* Number of elements, j,
* in the kspec species
*/
DoubleStarStar FormulaMatrix;
DoubleStarStar m_formulaMatrix;
//! Type of the species unknown
/*!
@ -689,8 +743,7 @@ namespace VCSnonideal {
*/
std::vector<int> m_speciesUnknownType;
private:
//! Index of the element number in the global list of elements
//! Index of the element number in the global list of elements
//! storred in VCS_PROB or VCS_SOLVE
std::vector<int> m_elemGlobalIndex;
@ -705,22 +758,11 @@ namespace VCSnonideal {
//! Total moles of inert in the phase
double m_totalMolesInert;
public:
//! Convention for the activity formulation
/*!
* 0 = molar based activities (default)
* 1 = Molality based activities
* mu = mu_0 + ln a_molality
* standard state is based on unity molality
*/
int m_activityConvention;
//! Boolean indicating whether the phase is an ideal solution
//! and therefore it's molar-based activity coefficients are
//! uniformly equal to one.
bool m_isIdealSoln;
private:
//! Current state of existence:
/*!
* 0 : Doesn't exist currently
@ -755,34 +797,6 @@ namespace VCSnonideal {
*/
std::vector<vcs_SpeciesProperties *> ListSpeciesPtr;
public:
//! Units for the chemical potential data, pressure data, volume,
//! and species amounts
/*!
* All internally storred quantities will have these units. Also, printed
* quantitities will display in these units. Input quantities are expected
* in these units.
*
* Chem_Pot Pres vol moles
* ----------------------------------------------------------------------
* -1 VCS_UNITS_KCALMOL = kcal/gmol Pa m**3 kmol
* 0 VCS_UNITS_UNITLESS = MU / RT -> no units Pa m**3 kmol
* 1 VCS_UNITS_KJMOL = kJ / gmol Pa m**3 kmol
* 2 VCS_UNITS_KELVIN = KELVIN -> MU / R Pa m**3 kmol
* 3 VCS_UNITS_MKS = Joules / Kmol (Cantera) Pa m**3 kmol
* ----------------------------------------------------------------------
*
* see vcs_defs.h for more information.
*
* Currently, this value should be the same as the owning VCS_PROB or
* VCS_SOLVE object. There is no code for handling anything else atm.
*
* (This variable is needed for the vcsc code, where it is not equal
* to VCS_UNITS_MKS).
*/
int p_VCS_UnitsFormat;
private:
//! If this is true, then calculations are actually performed within
//! Cantera
bool m_useCanteraCalls;

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

@ -384,7 +384,7 @@ namespace VCSnonideal {
}
if (foundPos == -1) {
int elType = volPhase->elementType(eVP);
int elactive = volPhase->ElActive[eVP];
int elactive = volPhase->elementActive(eVP);
e = addElement(enVP.c_str(), elType, elactive);
volPhase->setElemGlobalIndex(eVP, e);
}
@ -442,7 +442,7 @@ namespace VCSnonideal {
plogf("Shouldn't be here\n");
exit(-1);
}
double *const *const fm = volPhase->FormulaMatrix.baseDataAddr();
double const *const *const fm = volPhase->getFormulaMatrix();
for (eVP = 0; eVP < volPhase->nElemConstraints(); eVP++) {
e = volPhase->elemGlobalIndex(eVP);
#ifdef DEBUG_MODE

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

@ -736,8 +736,8 @@ namespace VCSnonideal {
*/
for (iph = 0; iph < nph; iph++) {
Vphase = m_VolPhaseList[iph];
m_phaseActConvention[iph] = Vphase->m_activityConvention;
if (Vphase->m_activityConvention != 0) {
m_phaseActConvention[iph] = Vphase->p_activityConvention;
if (Vphase->p_activityConvention != 0) {
/*
* We assume here that species 0 is the solvent.
* The solvent isn't on a unity activity basis
@ -751,7 +751,7 @@ namespace VCSnonideal {
double mnaught = m_wtSpecies[iSolvent] / 1000.;
for (int k = 1; k < Vphase->NVolSpecies; k++) {
int kspec = Vphase->spGlobalIndexVCS(k);
m_actConventionSpecies[kspec] = Vphase->m_activityConvention;
m_actConventionSpecies[kspec] = Vphase->p_activityConvention;
m_lnMnaughtSpecies[kspec] = log(mnaught);
}
}
@ -983,7 +983,7 @@ namespace VCSnonideal {
pub->mf[kT], vPhase->molefraction(k));
exit(-1);
}
if (pubPhase->m_speciesUnknownType[k] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
if (pubPhase->speciesUnknownType(k) != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
sumMoles += pub->w[kT];
}
}