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Changed the name of getdactcoeffdlnN to getdactcoeffdlnN_diag to reflect what it's actually doing.

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This commit is contained in:
Harry Moffat 2010-08-04 15:50:37 +00:00
parent b6cf6b3139
commit 3b8b18e72d
9 changed files with 86 additions and 71 deletions
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8
Cantera/src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -38,7 +38,7 @@ namespace Cantera {
lnActCoeff_Scaled_(0),
dlnActCoeffdT_Scaled_(0),
d2lnActCoeffdT2_Scaled_(0),
dlnActCoeffdlnN_Scaled_(0),
dlnActCoeffdlnN_diag_(0),
dlnActCoeffdlnX_Scaled_(0),
dlnActCoeffdN_Scaled_(0,0),
m_pp(0)
@ -57,7 +57,7 @@ namespace Cantera {
lnActCoeff_Scaled_(0),
dlnActCoeffdT_Scaled_(0),
d2lnActCoeffdT2_Scaled_(0),
dlnActCoeffdlnN_Scaled_(0),
dlnActCoeffdlnN_diag_(0),
dlnActCoeffdlnX_Scaled_(0),
dlnActCoeffdN_Scaled_(0,0),
m_pp(0)
@ -84,7 +84,7 @@ namespace Cantera {
dlnActCoeffdT_Scaled_ = b.dlnActCoeffdT_Scaled_;
d2lnActCoeffdT2_Scaled_ = b.d2lnActCoeffdT2_Scaled_;
dlnActCoeffdlnX_Scaled_ = b.dlnActCoeffdlnX_Scaled_;
dlnActCoeffdlnN_Scaled_ = b.dlnActCoeffdlnN_Scaled_;
dlnActCoeffdlnN_diag_ = b.dlnActCoeffdlnN_diag_;
dlnActCoeffdN_Scaled_ = b.dlnActCoeffdN_Scaled_;
m_pp = b.m_pp;
@ -344,7 +344,7 @@ namespace Cantera {
dlnActCoeffdT_Scaled_.resize(m_kk);
d2lnActCoeffdT2_Scaled_.resize(m_kk);
dlnActCoeffdlnX_Scaled_.resize(m_kk);
dlnActCoeffdlnN_Scaled_.resize(m_kk);
dlnActCoeffdlnN_diag_.resize(m_kk);
dlnActCoeffdN_Scaled_.resize(m_kk, m_kk);
m_pp.resize(m_kk);
}

8
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -319,11 +319,11 @@ namespace Cantera {
*
* units = dimensionless
*
* @param dlnActCoeffdlnN Output vector of derivatives of the
* @param dlnActCoeffdlnN_diag Output vector of derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
err("getdlnActCoeffdlnN");
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const {
err("getdlnActCoeffdlnN_diag");
}
//! Get the array of log concentration-like derivatives of the
@ -571,7 +571,7 @@ namespace Cantera {
//! Storage for the current derivative values of the
//! gradients with respect to logarithm of the mole fraction of the
//! log of the activity coefficients of the species @deprecated
mutable std::vector<doublereal> dlnActCoeffdlnN_Scaled_;
mutable std::vector<doublereal> dlnActCoeffdlnN_diag_;
//! Storage for the current derivative values of the
//! gradients with respect to logarithm of the mole fraction of the

62
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -199,7 +199,7 @@ namespace Cantera {
gammaNeutralMolecule_ = b.gammaNeutralMolecule_;
dlnActCoeffdT_NeutralMolecule_ = b.dlnActCoeffdT_NeutralMolecule_;
dlnActCoeffdlnX_NeutralMolecule_ = b.dlnActCoeffdlnX_NeutralMolecule_;
dlnActCoeffdlnN_NeutralMolecule_ = b.dlnActCoeffdlnN_NeutralMolecule_;
dlnActCoeffdlnN_diag_NeutralMolecule_ = b.dlnActCoeffdlnN_diag_NeutralMolecule_;
return *this;
}
@ -621,31 +621,31 @@ namespace Cantera {
}
}
//! Get the array of log concentration-like derivatives of the
//! log activity coefficients
/*!
* This function is a virtual method. For ideal mixtures
* (unity activity coefficients), this can return zero.
* Implementations should take the derivative of the
* logarithm of the activity coefficient with respect to the
* logarithm of the concentration-like variable (i.e. moles)
* that represents the standard state.
* This quantity is to be used in conjunction with derivatives of
* that concentration-like variable when the derivative of the chemical
* potential is taken.
*
* units = dimensionless
*
* @param dlnActCoeffdlnN Output vector of log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
void IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
// Get the array of log concentration-like derivatives of the
// log activity coefficients
/*
* This function is a virtual method. For ideal mixtures
* (unity activity coefficients), this can return zero.
* Implementations should take the derivative of the
* logarithm of the activity coefficient with respect to the
* logarithm of the concentration-like variable (i.e. moles)
* that represents the standard state.
* This quantity is to be used in conjunction with derivatives of
* that concentration-like variable when the derivative of the chemical
* potential is taken.
*
* units = dimensionless
*
* @param dlnActCoeffdlnN_diag Output vector of log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
void IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const {
s_update_lnActCoeff();
s_update_dlnActCoeff_dlnN();
s_update_dlnActCoeff_dlnN_diag();
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnN[k] = dlnActCoeffdlnN_Scaled_[k];
dlnActCoeffdlnN_diag[k] = dlnActCoeffdlnN_diag_[k];
}
}
@ -1193,9 +1193,9 @@ namespace Cantera {
gammaNeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdT_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnX_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnN_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnN_diag_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
}
//====================================================================================================================
static double factorOverlap(const std::vector<std::string>& elnamesVN ,
const std::vector<double>& elemVectorN,
const int nElementsN,
@ -1640,7 +1640,7 @@ namespace Cantera {
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
*/
void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN() const {
void IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag() const {
int k, icat, jNeut;
doublereal fmij;
/*
@ -1648,11 +1648,11 @@ namespace Cantera {
*/
GibbsExcessVPSSTP *geThermo = dynamic_cast<GibbsExcessVPSSTP *>(neutralMoleculePhase_);
if (!geThermo) {
fvo_zero_dbl_1(dlnActCoeffdlnN_Scaled_, m_kk);
fvo_zero_dbl_1(dlnActCoeffdlnN_diag_, m_kk);
return;
}
geThermo->getdlnActCoeffdlnN(DATA_PTR(dlnActCoeffdlnN_NeutralMolecule_));
geThermo->getdlnActCoeffdlnN_diag(DATA_PTR(dlnActCoeffdlnN_diag_NeutralMolecule_));
switch (ionSolnType_) {
case cIonSolnType_PASSTHROUGH:
@ -1665,19 +1665,19 @@ namespace Cantera {
icat = cationList_[k];
jNeut = fm_invert_ionForNeutral[icat];
fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk];
dlnActCoeffdlnN_Scaled_[icat] = dlnActCoeffdlnN_NeutralMolecule_[jNeut]/fmij;
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_NeutralMolecule_[jNeut]/fmij;
}
// Do the anion list
icat = anionList_[0];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_Scaled_[icat]= 0.0;
dlnActCoeffdlnN_diag_[icat]= 0.0;
// Do the list of neutral molecules
for (k = 0; k < numPassThroughSpecies_; k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdlnN_Scaled_[icat] = dlnActCoeffdlnN_NeutralMolecule_[jNeut];
dlnActCoeffdlnN_diag_[icat] = dlnActCoeffdlnN_diag_NeutralMolecule_[jNeut];
}
break;

18
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -440,25 +440,21 @@ namespace Cantera {
virtual void getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const;
//! Get the array of log concentration-like derivatives of the
//! log activity coefficients
//! log activity coefficients - diagonal components
/*!
* This function is a virtual method. For ideal mixtures
* (unity activity coefficients), this can return zero.
* Implementations should take the derivative of the
* logarithm of the activity coefficient with respect to the
* logarithm of the concentration-like variable (i.e. number of moles)
* that represents the standard state.
* This quantity is to be used in conjunction with derivatives of
* that concentration-like variable when the derivative of the chemical
* potential is taken.
* logarithm of the species mole numbe. This routine just does the diagonal entries.
*
* units = dimensionless
*
* @param dlnActCoeffdlnN Output vector of log(mole fraction)
* @param dlnActCoeffdlnN_diag Output vector of diagonal components of the log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const;
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const;
//! Get the Salt Dissociation Coefficients
//! Returns the vector of dissociation coefficients and vector of charges
@ -751,13 +747,13 @@ namespace Cantera {
void s_update_dlnActCoeff_dlnX() const;
//! Update the derivative of the log of the activity coefficients
//! wrt log(number of moles)
//! wrt log(number of moles) - diagonal components
/*!
* This function will be called to update the internally storred
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the number of moles of given species.
*/
void s_update_dlnActCoeff_dlnN() const;
void s_update_dlnActCoeff_dlnN_diag() const;
private:
@ -896,7 +892,7 @@ namespace Cantera {
mutable std::vector<doublereal> dlnActCoeff_NeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdT_NeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdlnX_NeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdlnN_NeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdlnN_diag_NeutralMolecule_;
};

14
Cantera/src/thermo/MargulesVPSSTP.cpp
View file

@ -887,13 +887,13 @@ namespace Cantera {
*
* he = X_A X_B(B + C X_B)
*/
void MargulesVPSSTP::s_update_dlnActCoeff_dlnN() const {
void MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag() const {
int iA, iB, iK, delAK, delBK;
double XA, XB, XK, g0 , g1;
double T = temperature();
double RT = GasConstant*T;
fvo_zero_dbl_1(dlnActCoeffdlnN_Scaled_, m_kk);
fvo_zero_dbl_1(dlnActCoeffdlnN_diag_, m_kk);
for ( iK = 0; iK < m_kk; iK++ ){
@ -916,9 +916,9 @@ namespace Cantera {
g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;
dlnActCoeffdlnN_Scaled_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
}
dlnActCoeffdlnN_Scaled_[iK] = XK*dlnActCoeffdlnN_Scaled_[iK]-XK;
dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK]-XK;
}
}
@ -1017,10 +1017,10 @@ namespace Cantera {
}
//====================================================================================================================
void MargulesVPSSTP::getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
s_update_dlnActCoeff_dlnN();
void MargulesVPSSTP::getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const {
s_update_dlnActCoeff_dlnN_diag();
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnN[k] = dlnActCoeffdlnN_Scaled_[k];
dlnActCoeffdlnN_diag[k] = dlnActCoeffdlnN_diag_[k];
}
}
//====================================================================================================================

27
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -813,7 +813,26 @@ namespace Cantera {
* length = m_kk
*/
virtual void getdlnActCoeffdlnX(doublereal *dlnActCoeffdlnX) const;
virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const;
//! Get the array of derivatives of the log activity coefficients wrt mole numbers - diagonal only
/*!
* This function is a virtual method. For ideal mixtures
* (unity activity coefficients), this can return zero.
* Implementations should take the derivative of the
* logarithm of the activity coefficient with respect to the
* logarithm of the concentration-like variable (i.e. mole fraction,
* molality, etc.) that represents the standard state.
* This quantity is to be used in conjunction with derivatives of
* that concentration-like variable when the derivative of the chemical
* potential is taken.
*
* units = dimensionless
*
* @param dlnActCoeffdlnX Output vector of the diagonal entries for the log(mole fraction)
* derivatives of the log Activity Coefficients.
* length = m_kk
*/
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const;
//! Get the array of derivatives of the log activity coefficients with respect to the species mole numbers
@ -889,13 +908,13 @@ namespace Cantera {
void s_update_dlnActCoeff_dlnX() const;
//! Update the derivative of the log of the activity coefficients
//! wrt log(moles)
//! wrt log(moles) - diagonal only
/*!
* This function will be called to update the internally storred
* This function will be called to update the internally storred diagonal entries for the
* derivative of the natural logarithm of the activity coefficients
* wrt logarithm of the moles.
*/
void s_update_dlnActCoeff_dlnN() const;
void s_update_dlnActCoeff_dlnN_diag() const;
//! Update the derivative of the log of the activity coefficients wrt log(moles_m)
/*!

6
Cantera/src/thermo/ThermoPhase.h
View file

@ -2108,11 +2108,11 @@ namespace Cantera {
*
* units = dimensionless
*
* @param dlnActCoeffdlnN Output vector of derivatives of the
* @param dlnActCoeffdlnN_diag Output vector of derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
err("getdlnActCoeffdlnN");
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const {
err("getdlnActCoeffdlnN_diag");
}
//! Get the array of derivatives of the log activity coefficients with respect to the species mole numbers

6
Cantera/src/thermo/VPStandardStateTP.h
View file

@ -135,11 +135,11 @@ namespace Cantera {
*
* units = dimensionless
*
* @param dlnActCoeffdlnN Output vector of derivatives of the
* @param dlnActCoeffdlnN_diag Output vector of derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdlnN(doublereal *dlnActCoeffdlnN) const {
err("getdlnActCoeffdlnN");
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const {
err("getdlnActCoeffdlnN_diag");
}
//! Get the array of log concentration-like derivatives of the

8
Cantera/src/transport/LiquidTranInteraction.cpp
View file

@ -728,14 +728,14 @@ namespace Cantera {
int zM = charges[anion[0]];
doublereal xA, xB, eps;
doublereal inv_vP_vM_MutualDiff;
vector_fp dlnActCoeffdlnN;
dlnActCoeffdlnN.resize(neut_molefracs.size(),0.0);
marg_thermo->getdlnActCoeffdlnN(&dlnActCoeffdlnN[0]);
vector_fp dlnActCoeffdlnN_diag;
dlnActCoeffdlnN_diag.resize(neut_molefracs.size(),0.0);
marg_thermo->getdlnActCoeffdlnN_diag(&dlnActCoeffdlnN_diag[0]);
xA = neut_molefracs[neutMolIndex[cation[0]]];
xB = neut_molefracs[neutMolIndex[cation[1]]];
eps = (1-m_mobRatMix(cation[1],cation[0]))/(xA+xB*m_mobRatMix(cation[1],cation[0]));
inv_vP_vM_MutualDiff = (xA*(1+dlnActCoeffdlnN[neutMolIndex[cation[1]]])/m_selfDiffMix[cation[1]]+xB*(1+dlnActCoeffdlnN[neutMolIndex[cation[0]]])/m_selfDiffMix[cation[0]]);
inv_vP_vM_MutualDiff = (xA*(1+dlnActCoeffdlnN_diag[neutMolIndex[cation[1]]])/m_selfDiffMix[cation[1]]+xB*(1+dlnActCoeffdlnN_diag[neutMolIndex[cation[0]]])/m_selfDiffMix[cation[0]]);
mat.resize(nsp, nsp, 0.0 );
mat(cation[0],cation[1]) = mat(cation[1],cation[0]) = (1+vM/vP)*(1+eps*xB)*(1-eps*xA)*inv_vP_vM_MutualDiff-zP*zP*Faraday*Faraday/GasConstant/temp/m_ionCondMix/vol;