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Added the fractionCreationDelta_ vector to the object

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This commit is contained in:
Harry Moffat 2008-10-23 19:34:28 +00:00
parent 3ec48ac574
commit 68a22e2bd2
2 changed files with 60 additions and 7 deletions
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50
Cantera/src/equil/vcs_VolPhase.cpp
View file

@ -213,6 +213,7 @@ namespace VCSnonideal {
v_totalMoles = b.v_totalMoles;
Xmol = b.Xmol;
fractionCreationDelta_ = b.fractionCreationDelta_;
m_phi = b.m_phi;
m_phiVarIndex = b.m_phiVarIndex;
@ -307,8 +308,10 @@ namespace VCSnonideal {
}
Xmol.resize(nspecies, 0.0);
fractionCreationDelta_.resize(nspecies, 0.0);
for (int i = 0; i < nspecies; i++) {
Xmol[i] = 1.0/nspecies;
fractionCreationDelta_[i] = 1.0/nspecies;
}
SS0ChemicalPotential.resize(nspecies, -1.0);
@ -663,6 +666,18 @@ namespace VCSnonideal {
if (m_totalMolesInert > 0.0) {
m_existence = VCS_PHASE_EXIST_ALWAYS;
}
/*
* If stateCalc is old and the total moles is positive,
* then we have a valid state. If the phase went away, it would
* be a valid starting point for F_k's. So, save the state.
*/
if (stateCalc == VCS_STATECALC_OLD) {
if (v_totalMoles > 0.0) {
fractionCreationDelta_ = Xmol;
}
}
/*
* Set flags indicating we are up to date with the VCS state vector.
*/
@ -1142,6 +1157,18 @@ namespace VCSnonideal {
}
/***************************************************************************/
void vcs_VolPhase::setFractionCreationDeltas(const double * const F_k) {
for (int k = 0; k < m_numSpecies; k++) {
fractionCreationDelta_[k] = F_k[k];
}
}
/***************************************************************************/
const std::vector<double> & vcs_VolPhase::fractionCreationDeltas() const {
return fractionCreationDelta_;
}
/***************************************************************************/
// Sets the total moles in the phase
/*
* We don't have to flag the internal state as changing here
@ -1365,28 +1392,32 @@ namespace VCSnonideal {
}
/**********************************************************************/
//! Returns the global index of the local element index for the phase
// Returns the global index of the local element index for the phase
int vcs_VolPhase::elemGlobalIndex(const int e) const {
DebugAssertThrowVCS(e >= 0, " vcs_VolPhase::elemGlobalIndex") ;
DebugAssertThrowVCS(e < m_numElemConstraints, " vcs_VolPhase::elemGlobalIndex") ;
return m_elemGlobalIndex[e];
}
/**********************************************************************/
//! Returns the global index of the local element index for the phase
// Returns the global index of the local element index for the phase
void vcs_VolPhase::setElemGlobalIndex(const int eLocal, const int eGlobal) {
DebugAssertThrowVCS(eLocal >= 0, "vcs_VolPhase::setElemGlobalIndex");
DebugAssertThrowVCS(eLocal < m_numElemConstraints,
"vcs_VolPhase::setElemGlobalIndex");
m_elemGlobalIndex[eLocal] = eGlobal;
}
/**********************************************************************/
int vcs_VolPhase::nElemConstraints() const {
return m_numElemConstraints;
}
/**********************************************************************/
std::string vcs_VolPhase::elementName(const int e) const {
return m_elementNames[e];
}
/**********************************************************************/
/*!
* This function decides whether a phase has charged species
@ -1496,8 +1527,6 @@ namespace VCSnonideal {
m_speciesUnknownType.resize(ns, VCS_SPECIES_TYPE_MOLNUM);
elemResize(ne);
//ElGlobalIndex.resize(ne, -1);
e = 0;
for (eT = 0; eT < nebase; eT++) {
@ -1551,6 +1580,7 @@ namespace VCSnonideal {
return ne;
}
/***************************************************************************/
// Type of the element constraint with index \c e.
/*
@ -1559,6 +1589,7 @@ namespace VCSnonideal {
int vcs_VolPhase::elementType(const int e) const {
return m_elementType[e];
}
/***************************************************************************/
// Set the element Type of the element constraint with index \c e.
/*
@ -1568,24 +1599,29 @@ 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];
}
/***************************************************************************/
//! Return the number of species in the phase
int vcs_VolPhase::nSpecies() const {
return m_numSpecies;
}
/***************************************************************************/
}

17
Cantera/src/equil/vcs_VolPhase.h
View file

@ -418,6 +418,16 @@ namespace VCSnonideal {
//! object.
const std::vector<double> & moleFractions() const;
//! Sets the fractionCreationDelta's within the phase object
/*!
* @param F_k Pointer to a vector of F_k's
*/
void setFractionCreationDeltas( const double * const F_k);
//! Return a const reference to the fractionCreationDeltas storred in the
//! object.
const std::vector<double> & fractionCreationDeltas() const;
//! Returns whether the phase is an ideal solution phase
bool isIdealSoln() const;
@ -838,6 +848,13 @@ namespace VCSnonideal {
//! Vector of the current mole fractions for species
//! in the phase
std::vector<double> Xmol;
//! Vector of current fractionalCreationDeltas
/*!
* These are the actual unknowns in the problem
*/
std::vector<double> fractionCreationDelta_;
//! If the potential is a solution variable in VCS, it acts as a species.
//! This is the species index in the phase for the potential