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[Thermo] Remove unnecessary counter variables

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These counter variables just stored the length of another std::vector
member variable.
This commit is contained in:
Ray Speth 2015-02-20 23:43:04 +00:00
parent 17bb09a2da
commit 42e7061bd8
4 changed files with 18 additions and 80 deletions
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10
include/cantera/thermo/IonsFromNeutralVPSSTP.h
View file

@ -680,15 +680,9 @@ protected:
//! List of the species in this ThermoPhase which are cation species
std::vector<size_t> cationList_;
//! Number of cation species
int numCationSpecies_;
//! List of the species in this ThermoPhase which are anion species
std::vector<size_t> anionList_;
//! Number of anion species
int numAnionSpecies_;
//! List of the species in this ThermoPhase which are passed
//! through to the neutralMoleculePhase ThermoPhase.
/*!
@ -696,10 +690,6 @@ protected:
*/
std::vector<size_t> passThroughList_;
//! Number of the species in this ThermoPhase which are passed
//! through to the neutralMoleculePhase ThermoPhase
size_t numPassThroughSpecies_;
public:
//! This is a pointer to the neutral Molecule Phase
/*!

5
include/cantera/thermo/MolarityIonicVPSSTP.h
View file

@ -342,14 +342,9 @@ protected:
//! Vector of cation indices in the mixture
std::vector<size_t> cationList_;
//! Number of cations in the mixture
size_t numCationSpecies_;
std::vector<size_t> anionList_;
size_t numAnionSpecies_;
std::vector<size_t> passThroughList_;
size_t numPassThroughSpecies_;
size_t neutralPBindexStart;
mutable std::vector<doublereal> moleFractionsTmp_;

48
src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -33,9 +33,6 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP() :
numNeutralMoleculeSpecies_(0),
indexSpecialSpecies_(npos),
indexSecondSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(0),
geThermo(0),
IOwnNThermoPhase_(true)
@ -49,9 +46,6 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(const std::string& inputFile,
numNeutralMoleculeSpecies_(0),
indexSpecialSpecies_(npos),
indexSecondSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(neutralPhase),
IOwnNThermoPhase_(true)
{
@ -68,9 +62,6 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(XML_Node& phaseRoot,
numNeutralMoleculeSpecies_(0),
indexSpecialSpecies_(npos),
indexSecondSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(neutralPhase),
IOwnNThermoPhase_(true)
{
@ -90,9 +81,6 @@ IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(const IonsFromNeutralVPSSTP& b) :
numNeutralMoleculeSpecies_(0),
indexSpecialSpecies_(npos),
indexSecondSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(0),
geThermo(0),
IOwnNThermoPhase_(true)
@ -137,11 +125,8 @@ IonsFromNeutralVPSSTP::operator=(const IonsFromNeutralVPSSTP& b)
fm_invert_ionForNeutral = b.fm_invert_ionForNeutral;
NeutralMolecMoleFractions_ = b.NeutralMolecMoleFractions_;
cationList_ = b.cationList_;
numCationSpecies_ = b.numCationSpecies_;
anionList_ = b.anionList_;
numAnionSpecies_ = b.numAnionSpecies_;
passThroughList_ = b.passThroughList_;
numPassThroughSpecies_ = b.numPassThroughSpecies_;
y_ = b.y_;
dlnActCoeff_NeutralMolecule_ = b.dlnActCoeff_NeutralMolecule_;
@ -374,7 +359,7 @@ void IonsFromNeutralVPSSTP::getChemPotentials(doublereal* mu) const
mu[icat] = RT_ * log(xx);
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
xx = std::max(SmallNumber, moleFractions_[icat]);
@ -584,7 +569,7 @@ void IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions() const
}
}
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
fmij = fm_neutralMolec_ions_[ icat + jNeut * m_kk];
@ -680,7 +665,7 @@ void IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(const doublereal* const
}
}
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
size_t icat = passThroughList_[k];
size_t jNeut = fm_invert_ionForNeutral[icat];
double fmij = fm_neutralMolec_ions_[ icat + jNeut * m_kk];
@ -901,37 +886,24 @@ void IonsFromNeutralVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string
neutralMoleculePhase_ = newPhase(*neut_ptr);
}
/*
* variables that need to be populated
*
* cationList_
* numCationSpecies_;
*/
numCationSpecies_ = 0;
cationList_.clear();
for (size_t k = 0; k < m_kk; k++) {
if (charge(k) > 0) {
cationList_.push_back(k);
numCationSpecies_++;
}
}
numAnionSpecies_ = 0;
anionList_.clear();
for (size_t k = 0; k < m_kk; k++) {
if (charge(k) < 0) {
anionList_.push_back(k);
numAnionSpecies_++;
}
}
numPassThroughSpecies_= 0;
passThroughList_.clear();
for (size_t k = 0; k < m_kk; k++) {
if (charge(k) == 0) {
passThroughList_.push_back(k);
numPassThroughSpecies_++;
}
}
@ -1073,7 +1045,7 @@ void IonsFromNeutralVPSSTP::s_update_lnActCoeff() const
lnActCoeff_Scaled_[icat]= 0.0;
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
lnActCoeff_Scaled_[icat] = lnActCoeff_NeutralMolecule_[jNeut];
@ -1137,7 +1109,7 @@ void IonsFromNeutralVPSSTP::getdlnActCoeffds(const doublereal dTds, const double
dlnActCoeffds[icat]= 0.0;
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffds[icat] = dlnActCoeff_NeutralMolecule_[jNeut];
@ -1190,7 +1162,7 @@ void IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT() const
dlnActCoeffdT_Scaled_[icat]= 0.0;
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdT_Scaled_[icat] = dlnActCoeffdT_NeutralMolecule_[jNeut];
@ -1243,7 +1215,7 @@ void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag() const
dlnActCoeffdlnX_diag_[icat]= 0.0;
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnX_diag_[icat] = dlnActCoeffdlnX_diag_NeutralMolecule_[jNeut];
@ -1296,7 +1268,7 @@ void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag() const
dlnActCoeffdlnN_diag_[icat]= 0.0;
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_NeutralMolecule_[jNeut];
@ -1351,7 +1323,7 @@ void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN() const
dlnActCoeffdlnN_(kcat,mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut,mNeut) * mfmij / fmij;
}
for (size_t m = 0; m < numPassThroughSpecies_; m++) {
for (size_t m = 0; m < passThroughList_.size(); m++) {
mcat = passThroughList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut, mNeut) / fmij;
@ -1367,7 +1339,7 @@ void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN() const
}
// Do the list of neutral molecules
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
kcat = passThroughList_[k];
kNeut = fm_invert_ionForNeutral[kcat];
dlnActCoeffdlnN_diag_[kcat] = dlnActCoeffdlnN_diag_NeutralMolecule_[kNeut];

35
src/thermo/MolarityIonicVPSSTP.cpp
View file

@ -31,9 +31,6 @@ MolarityIonicVPSSTP::MolarityIonicVPSSTP() :
PBType_(PBTYPE_PASSTHROUGH),
numPBSpecies_(m_kk),
indexSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralPBindexStart(0)
{
}
@ -43,9 +40,6 @@ MolarityIonicVPSSTP::MolarityIonicVPSSTP(const std::string& inputFile,
PBType_(PBTYPE_PASSTHROUGH),
numPBSpecies_(m_kk),
indexSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralPBindexStart(0)
{
initThermoFile(inputFile, id_);
@ -56,9 +50,6 @@ MolarityIonicVPSSTP::MolarityIonicVPSSTP(XML_Node& phaseRoot,
PBType_(PBTYPE_PASSTHROUGH),
numPBSpecies_(m_kk),
indexSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralPBindexStart(0)
{
importPhase(*findXMLPhase(&phaseRoot, id_), this);
@ -68,9 +59,6 @@ MolarityIonicVPSSTP::MolarityIonicVPSSTP(const MolarityIonicVPSSTP& b) :
PBType_(PBTYPE_PASSTHROUGH),
numPBSpecies_(m_kk),
indexSpecialSpecies_(npos),
numCationSpecies_(0),
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralPBindexStart(0)
{
*this = b;
@ -87,11 +75,8 @@ MolarityIonicVPSSTP& MolarityIonicVPSSTP::operator=(const MolarityIonicVPSSTP& b
indexSpecialSpecies_ = b.indexSpecialSpecies_;
PBMoleFractions_ = b.PBMoleFractions_;
cationList_ = b.cationList_;
numCationSpecies_ = b.numCationSpecies_;
anionList_ = b.anionList_;
numAnionSpecies_ = b.numAnionSpecies_;
passThroughList_ = b.passThroughList_;
numPassThroughSpecies_ = b.numPassThroughSpecies_;
neutralPBindexStart = b.neutralPBindexStart;
moleFractionsTmp_ = b.moleFractionsTmp_;
@ -270,18 +255,18 @@ void MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions() const
if (fabs(sum) > 1.0E-16) {
moleFractionsTmp_[cationList_[kMax]] -= sum / m_speciesCharge[kMax];
sum = 0.0;
for (size_t k = 0; k < numCationSpecies_; k++) {
for (size_t k = 0; k < cationList_.size(); k++) {
sum += moleFractionsTmp_[k];
}
for (size_t k = 0; k < numCationSpecies_; k++) {
for (size_t k = 0; k < cationList_.size(); k++) {
moleFractionsTmp_[k]/= sum;
}
}
for (size_t k = 0; k < numCationSpecies_; k++) {
for (size_t k = 0; k < cationList_.size(); k++) {
PBMoleFractions_[k] = moleFractionsTmp_[cationList_[k]];
}
for (size_t k = 0; k < numPassThroughSpecies_; k++) {
for (size_t k = 0; k < passThroughList_.size(); k++) {
PBMoleFractions_[neutralPBindexStart + k] = moleFractions_[passThroughList_[k]];
}
@ -334,7 +319,6 @@ void MolarityIonicVPSSTP::initThermo()
/*
* Go find the list of cations and anions
*/
numCationSpecies_ = 0;
cationList_.clear();
anionList_.clear();
passThroughList_.clear();
@ -342,24 +326,21 @@ void MolarityIonicVPSSTP::initThermo()
double ch = m_speciesCharge[k];
if (ch > 0.0) {
cationList_.push_back(k);
numCationSpecies_++;
} else if (ch < 0.0) {
anionList_.push_back(k);
numAnionSpecies_++;
} else {
passThroughList_.push_back(k);
numPassThroughSpecies_++;
}
}
numPBSpecies_ = numCationSpecies_ + numAnionSpecies_ - 1;
numPBSpecies_ = cationList_.size() + anionList_.size() - 1;
neutralPBindexStart = numPBSpecies_;
PBType_ = PBTYPE_MULTICATIONANION;
if (numAnionSpecies_ == 1) {
if (anionList_.size() == 1) {
PBType_ = PBTYPE_SINGLEANION;
} else if (numCationSpecies_ == 1) {
} else if (cationList_.size() == 1) {
PBType_ = PBTYPE_SINGLECATION;
}
if (numAnionSpecies_ == 0 && numCationSpecies_ == 0) {
if (anionList_.size() == 0 && cationList_.size() == 0) {
PBType_ = PBTYPE_PASSTHROUGH;
}
}