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[Thermo] Remove unnecessary temporary work vectors

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This commit is contained in:
Ray Speth 2016-04-18 17:52:08 -04:00
parent 9e9ae783f8
commit 6e3812a828
12 changed files with 19 additions and 64 deletions
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3
include/cantera/thermo/ConstDensityThermo.h
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@ -148,9 +148,6 @@ protected:
//! Temporary storage for dimensionless reference state entropies
mutable vector_fp m_s0_R;
//! Temporary array containing internally calculated partial pressures
mutable vector_fp m_pp;
//! Current pressure (Pa)
doublereal m_press;

3
include/cantera/thermo/DebyeHuckel.h
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@ -1114,9 +1114,6 @@ protected:
//! Pointer to the water property calculator
std::unique_ptr<WaterProps> m_waterProps;
//! Temporary array used in equilibrium calculations
mutable vector_fp m_pp;
//! vector of size m_kk, used as a temporary holding area.
mutable vector_fp m_tmpV;

3
include/cantera/thermo/GibbsExcessVPSSTP.h
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@ -277,9 +277,6 @@ protected:
* number of species m
*/
mutable Array2D dlnActCoeffdlnN_;
//! Temporary storage space that is fair game
mutable vector_fp m_pp;
};
}

3
include/cantera/thermo/HMWSoln.h
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@ -1983,9 +1983,6 @@ private:
//! Pointer to the water property calculator
std::unique_ptr<WaterProps> m_waterProps;
//! Temporary array used in equilibrium calculations
mutable vector_fp m_pp;
//! vector of size m_kk, used as a temporary holding area.
mutable vector_fp m_tmpV;

3
include/cantera/thermo/IdealMolalSoln.h
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@ -454,9 +454,6 @@ public:
int IMS_typeCutoff_;
private:
//! Temporary array used in equilibrium calculations
mutable vector_fp m_pp;
//! vector of size m_kk, used as a temporary holding area.
mutable vector_fp m_tmpV;

1
include/cantera/thermo/IonsFromNeutralVPSSTP.h
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@ -467,6 +467,7 @@ private:
mutable vector_fp y_;
mutable vector_fp dlnActCoeff_NeutralMolecule_;
mutable vector_fp dX_NeutralMolecule_;
mutable vector_fp m_work; // length m_kk
//! If true then we own the underlying neutral Molecule Phase
/*!

2
src/thermo/ConstDensityThermo.cpp
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@ -28,7 +28,6 @@ ConstDensityThermo& ConstDensityThermo::operator=(const ConstDensityThermo& righ
m_cp0_R = right.m_cp0_R;
m_g0_RT = right.m_g0_RT;
m_s0_R = right.m_s0_R;
m_pp = right.m_pp;
return *this;
@ -117,7 +116,6 @@ bool ConstDensityThermo::addSpecies(shared_ptr<Species> spec)
m_g0_RT.push_back(0.0);
m_cp0_R.push_back(0.0);
m_s0_R.push_back(0.0);
m_pp.push_back(0.0);
}
return added;
}

13
src/thermo/DebyeHuckel.cpp
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@ -121,7 +121,6 @@ DebyeHuckel& DebyeHuckel::operator=(const DebyeHuckel& b)
m_waterProps.reset(new WaterProps(m_waterSS));
}
m_pp = b.m_pp;
m_tmpV = b.m_tmpV;
m_speciesCharge_Stoich= b.m_speciesCharge_Stoich;
m_Beta_ij = b.m_Beta_ij;
@ -195,15 +194,8 @@ void DebyeHuckel::calcDensity()
// this for all other species if they had pressure dependent properties.
m_densWaterSS = m_waterSS->density();
}
double* vbar = &m_pp[0];
getPartialMolarVolumes(vbar);
double* x = &m_tmpV[0];
getMoleFractions(x);
doublereal vtotal = 0.0;
for (size_t i = 0; i < m_kk; i++) {
vtotal += vbar[i] * x[i];
}
doublereal dd = meanMolecularWeight() / vtotal;
getPartialMolarVolumes(m_tmpV.data());
double dd = meanMolecularWeight() / mean_X(m_tmpV);
Phase::setDensity(dd);
}
@ -939,7 +931,6 @@ bool DebyeHuckel::addSpecies(shared_ptr<Species> spec)
m_d2lnActCoeffMolaldT2.push_back(0.0);
m_dlnActCoeffMolaldP.push_back(0.0);
m_B_Dot.push_back(0.0);
m_pp.push_back(0.0);
m_tmpV.push_back(0.0);
}
return added;

2
src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -42,7 +42,6 @@ GibbsExcessVPSSTP& GibbsExcessVPSSTP::operator=(const GibbsExcessVPSSTP& b)
dlnActCoeffdlnX_diag_ = b.dlnActCoeffdlnX_diag_;
dlnActCoeffdlnN_diag_ = b.dlnActCoeffdlnN_diag_;
dlnActCoeffdlnN_ = b.dlnActCoeffdlnN_;
m_pp = b.m_pp;
return *this;
}
@ -148,7 +147,6 @@ bool GibbsExcessVPSSTP::addSpecies(shared_ptr<Species> spec)
dlnActCoeffdlnX_diag_.push_back(0.0);
dlnActCoeffdlnN_diag_.push_back(0.0);
dlnActCoeffdlnN_.resize(m_kk, m_kk);
m_pp.push_back(0.0);
}
return added;
}

14
src/thermo/HMWSoln.cpp
View file

@ -239,7 +239,6 @@ HMWSoln& HMWSoln::operator=(const HMWSoln& b)
m_waterProps.reset(new WaterProps(dynamic_cast<PDSS_Water*>(m_waterSS)));
}
m_pp = b.m_pp;
m_tmpV = b.m_tmpV;
m_speciesCharge_Stoich= b.m_speciesCharge_Stoich;
m_Beta0MX_ij = b.m_Beta0MX_ij;
@ -396,7 +395,6 @@ int HMWSoln::eosType() const
doublereal HMWSoln::enthalpy_mole() const
{
getPartialMolarEnthalpies(m_tmpV.data());
getMoleFractions(m_pp.data());
return mean_X(m_tmpV);
}
@ -496,15 +494,8 @@ void HMWSoln::calcDensity()
// Calculate all of the other standard volumes. Note these are constant for
// now
double* vbar = &m_pp[0];
getPartialMolarVolumes(vbar);
double* x = &m_tmpV[0];
getMoleFractions(x);
doublereal vtotal = 0.0;
for (size_t i = 0; i < m_kk; i++) {
vtotal += vbar[i] * x[i];
}
doublereal dd = meanMolecularWeight() / vtotal;
getPartialMolarVolumes(m_tmpV.data());
double dd = meanMolecularWeight() / mean_X(m_tmpV);
Phase::setDensity(dd);
}
@ -864,7 +855,6 @@ void HMWSoln::initLengths()
m_speciesSize.resize(m_kk);
m_speciesCharge_Stoich.resize(m_kk, 0.0);
m_Aionic.resize(m_kk, 0.0);
m_pp.resize(m_kk, 0.0);
m_tmpV.resize(m_kk, 0.0);
m_molalitiesCropped.resize(m_kk, 0.0);

14
src/thermo/IdealMolalSoln.cpp
View file

@ -73,7 +73,6 @@ IdealMolalSoln& IdealMolalSoln::operator=(const IdealMolalSoln& b)
IMS_egCut_ = b.IMS_egCut_;
IMS_agCut_ = b.IMS_agCut_;
IMS_bgCut_ = b.IMS_bgCut_;
m_pp = b.m_pp;
m_tmpV = b.m_tmpV;
IMS_lnActCoeffMolal_ = b.IMS_lnActCoeffMolal_;
}
@ -133,7 +132,6 @@ ThermoPhase* IdealMolalSoln::duplMyselfAsThermoPhase() const
doublereal IdealMolalSoln::enthalpy_mole() const
{
getPartialMolarEnthalpies(m_tmpV.data());
getMoleFractions(m_pp.data());
return mean_X(m_tmpV);
}
@ -165,15 +163,8 @@ doublereal IdealMolalSoln::cp_mole() const
void IdealMolalSoln::calcDensity()
{
double* vbar = &m_pp[0];
getPartialMolarVolumes(vbar);
double* x = &m_tmpV[0];
getMoleFractions(x);
doublereal vtotal = 0.0;
for (size_t i = 0; i < m_kk; i++) {
vtotal += vbar[i] * x[i];
}
doublereal dd = meanMolecularWeight() / vtotal;
getPartialMolarVolumes(m_tmpV.data());
doublereal dd = meanMolecularWeight() / mean_X(m_tmpV);
Phase::setDensity(dd);
}
@ -397,7 +388,6 @@ bool IdealMolalSoln::addSpecies(shared_ptr<Species> spec)
{
bool added = MolalityVPSSTP::addSpecies(spec);
if (added) {
m_pp.push_back(0.0);
m_speciesMolarVolume.push_back(0.0);
m_tmpV.push_back(0.0);
IMS_lnActCoeffMolal_.push_back(0.0);

22
src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -120,6 +120,7 @@ IonsFromNeutralVPSSTP::operator=(const IonsFromNeutralVPSSTP& b)
y_ = b.y_;
dlnActCoeff_NeutralMolecule_ = b.dlnActCoeff_NeutralMolecule_;
dX_NeutralMolecule_ = b.dX_NeutralMolecule_;
m_work = b.m_work;
IOwnNThermoPhase_ = b.IOwnNThermoPhase_;
moleFractionsTmp_ = b.moleFractionsTmp_;
muNeutralMolecule_ = b.muNeutralMolecule_;
@ -170,33 +171,33 @@ int IonsFromNeutralVPSSTP::eosType() const
doublereal IonsFromNeutralVPSSTP::enthalpy_mole() const
{
getPartialMolarEnthalpies(m_pp.data());
return mean_X(m_pp);
getPartialMolarEnthalpies(m_work.data());
return mean_X(m_work);
}
doublereal IonsFromNeutralVPSSTP::entropy_mole() const
{
getPartialMolarEntropies(m_pp.data());
return mean_X(m_pp);
getPartialMolarEntropies(m_work.data());
return mean_X(m_work);
}
doublereal IonsFromNeutralVPSSTP::gibbs_mole() const
{
getChemPotentials(m_pp.data());
return mean_X(m_pp);
getChemPotentials(m_work.data());
return mean_X(m_work);
}
doublereal IonsFromNeutralVPSSTP::cp_mole() const
{
getPartialMolarCp(m_pp.data());
return mean_X(m_pp);
getPartialMolarCp(m_work.data());
return mean_X(m_work);
}
doublereal IonsFromNeutralVPSSTP::cv_mole() const
{
// Need to revisit this, as it is wrong
getPartialMolarCp(m_pp.data());
return mean_X(m_pp);
getPartialMolarCp(m_work.data());
return mean_X(m_work);
}
// -- Activities, Standard States, Activity Concentrations -----------
@ -587,6 +588,7 @@ void IonsFromNeutralVPSSTP::initLengths()
y_.resize(numNeutralMoleculeSpecies_, 0.0);
dlnActCoeff_NeutralMolecule_.resize(numNeutralMoleculeSpecies_, 0.0);
dX_NeutralMolecule_.resize(numNeutralMoleculeSpecies_, 0.0);
m_work.resize(m_kk);
}
//! Return the factor overlap