[Thermo] Remove unnecessary temporary work vectors

include/cantera/thermo/ConstDensityThermo.h

@@ -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;
 

include/cantera/thermo/DebyeHuckel.h

@@ -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;
 

include/cantera/thermo/GibbsExcessVPSSTP.h

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

include/cantera/thermo/HMWSoln.h

@@ -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;
 

include/cantera/thermo/IdealMolalSoln.h

@@ -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;
 

include/cantera/thermo/IonsFromNeutralVPSSTP.h

@@ -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
     /*!

src/thermo/ConstDensityThermo.cpp

@@ -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;
 }

src/thermo/DebyeHuckel.cpp

@@ -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(m_tmpV.data());
-    getPartialMolarVolumes(vbar);
+    double dd = meanMolecularWeight() / mean_X(m_tmpV);
-    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;
     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;

src/thermo/GibbsExcessVPSSTP.cpp

@@ -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;
 }

src/thermo/HMWSoln.cpp

@@ -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(m_tmpV.data());
-    getPartialMolarVolumes(vbar);
+    double dd = meanMolecularWeight() / mean_X(m_tmpV);
-    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;
     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);
 

src/thermo/IdealMolalSoln.cpp

@@ -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(m_tmpV.data());
-    getPartialMolarVolumes(vbar);
+    doublereal dd = meanMolecularWeight() / mean_X(m_tmpV);
-    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;
     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);

src/thermo/IonsFromNeutralVPSSTP.cpp

@@ -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());
+    getPartialMolarEnthalpies(m_work.data());
-    return mean_X(m_pp);
+    return mean_X(m_work);
 }
 
 doublereal IonsFromNeutralVPSSTP::entropy_mole() const
 {
-    getPartialMolarEntropies(m_pp.data());
+    getPartialMolarEntropies(m_work.data());
-    return mean_X(m_pp);
+    return mean_X(m_work);
 }
 
 doublereal IonsFromNeutralVPSSTP::gibbs_mole() const
 {
-    getChemPotentials(m_pp.data());
+    getChemPotentials(m_work.data());
-    return mean_X(m_pp);
+    return mean_X(m_work);
 }
 
 doublereal IonsFromNeutralVPSSTP::cp_mole() const
 {
-    getPartialMolarCp(m_pp.data());
+    getPartialMolarCp(m_work.data());
-    return mean_X(m_pp);
+    return mean_X(m_work);
 }
 
 doublereal IonsFromNeutralVPSSTP::cv_mole() const
 {
     // Need to revisit this, as it is wrong
-    getPartialMolarCp(m_pp.data());
+    getPartialMolarCp(m_work.data());
-    return mean_X(m_pp);
+    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