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Latest version of the IonsFromNeutral object. Hopefully, this

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clears up the linking errors that VC9 was experiencing.
This commit is contained in:
Harry Moffat 2009-09-10 22:51:40 +00:00
parent 8b728ad95c
commit 7e6f2a1775
7 changed files with 465 additions and 71 deletions
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2
Cantera/src/thermo/GibbsExcessVPSSTP.cpp
View file

@ -62,6 +62,7 @@ namespace Cantera {
moleFractions_ = b.moleFractions_;
lnActCoeff_Scaled_ = b.lnActCoeff_Scaled_;
dlnActCoeffdT_Scaled_ = b.dlnActCoeffdT_Scaled_;
m_pp = b.m_pp;
return *this;
@ -335,6 +336,7 @@ namespace Cantera {
m_kk = nSpecies();
moleFractions_.resize(m_kk);
lnActCoeff_Scaled_.resize(m_kk);
dlnActCoeffdT_Scaled_.resize(m_kk);
m_pp.resize(m_kk);
}

23
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -277,10 +277,6 @@ namespace Cantera {
//! based for this class and classes that derive from it) at
//! the current solution temperature, pressure, and solution concentration.
/*!
* All standard state properties for molality-based phases are
* evaluated consistent with the molality scale. Therefore, this function
* must return molality-based activities.
*
* \f[
* a_i^\triangle = \gamma_k^{\triangle} \frac{m_k}{m^\triangle}
* \f]
@ -291,7 +287,20 @@ namespace Cantera {
*/
virtual void getActivities(doublereal* ac) const;
//! Get the array of temperature derivatives of the log activity coefficients
/*!
* This function is a virtual class, but it first appears in GibbsExcessVPSSTP
* class and derived classes from GibbsExcessVPSSTP.
*
* units = 1/Kelvin
*
* @param dlnActCoeffdT Output vector of temperature derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const {
err("getdlnActCoeffdT");
}
//@}
/// @name Partial Molar Properties of the Solution
@ -519,6 +528,10 @@ namespace Cantera {
//! species, divided by RT
mutable std::vector<doublereal> lnActCoeff_Scaled_;
//! Storage for the current derivative values of the log of the
// activity coefficients of the species
mutable std::vector<doublereal> dlnActCoeffdT_Scaled_;
//! Temporary storage space that is fair game
mutable std::vector<doublereal> m_pp;

185
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -38,6 +38,8 @@ using namespace std;
namespace Cantera {
static const double xxSmall = 1.0E-150;
/*
* Default constructor.
*
@ -52,19 +54,35 @@ namespace Cantera {
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(0),
IOwnNThermoPhase_(true),
cationPhase_(0),
anionPhase_(0)
IOwnNThermoPhase_(true)
{
}
/*
// Construct and initialize an IonsFromNeutralVPSSTP object
// directly from an asci input file
/*
* Working constructors
*
* The two constructors below are the normal way
* the phase initializes itself. They are shells that call
* the routine initThermo(), with a reference to the
* XML database to get the info for the phase.
*
* @param inputFile Name of the input file containing the phase XML data
* to set up the object
* @param id ID of the phase in the input file. Defaults to the
* empty string.
* @param neutralPhase The object takes a neutralPhase ThermoPhase
* object as input. It can either take a pointer
* to an existing object in the parameter list,
* in which case it does not own the object, or
* it can construct a neutral Phase as a slave
* object, in which case, it does own the slave
* object, for purposes of who gets to destroy
* the object.
* If this parameter is zero, then a slave
* neutral phase object is created and used.
*/
IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(std::string inputFile, std::string id,
ThermoPhase *neutralPhase) :
@ -77,9 +95,7 @@ namespace Cantera {
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(neutralPhase),
IOwnNThermoPhase_(true),
cationPhase_(0),
anionPhase_(0)
IOwnNThermoPhase_(true)
{
if (neutralPhase) {
IOwnNThermoPhase_ = false;
@ -98,9 +114,7 @@ namespace Cantera {
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(neutralPhase),
IOwnNThermoPhase_(true),
cationPhase_(0),
anionPhase_(0)
IOwnNThermoPhase_(true)
{
if (neutralPhase) {
IOwnNThermoPhase_ = false;
@ -126,9 +140,7 @@ namespace Cantera {
numAnionSpecies_(0),
numPassThroughSpecies_(0),
neutralMoleculePhase_(0),
IOwnNThermoPhase_(true),
cationPhase_(0),
anionPhase_(0)
IOwnNThermoPhase_(true)
{
*this = operator=(b);
}
@ -165,8 +177,6 @@ namespace Cantera {
}
IOwnNThermoPhase_ = b.IOwnNThermoPhase_;
cationPhase_ = b.cationPhase_;
anionPhase_ = b.anionPhase_;
moleFractionsTmp_ = b.moleFractionsTmp_;
return *this;
@ -472,6 +482,87 @@ namespace Cantera {
}
}
// Returns an array of partial molar enthalpies for the species
// in the mixture.
/*
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* molality-based activity coefficent wrt temperature
*
* \f[
* \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* \f]
*
*/
void IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(doublereal* hbar) const {
/*
* Get the nondimensional standard state enthalpies
*/
getEnthalpy_RT(hbar);
/*
* dimensionalize it.
*/
double T = temperature();
double RT = GasConstant * T;
for (int k = 0; k < m_kk; k++) {
hbar[k] *= RT;
}
/*
* Update the activity coefficients, This also update the
* internally storred molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeffdT();
double RTT = RT * T;
for (int k = 0; k < m_kk; k++) {
hbar[k] -= RTT * dlnActCoeffdT_Scaled_[k];
}
}
// Returns an array of partial molar entropies for the species
// in the mixture.
/*
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* activity coefficent wrt temperature
*
* \f[
* \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* \f]
*
*/
void IonsFromNeutralVPSSTP::getPartialMolarEntropies(doublereal* sbar) const {
double xx;
/*
* Get the nondimensional standard state entropies
*/
getEntropy_R(sbar);
double T = temperature();
/*
* Update the activity coefficients, This also update the
* internally storred molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeffdT();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(moleFractions_[k], xxSmall);
sbar[k] += - lnActCoeff_Scaled_[k] -log(xx) - T * dlnActCoeffdT_Scaled_[k];
}
/*
* dimensionalize it.
*/
for (int k = 0; k < m_kk; k++) {
sbar[k] *= GasConstant;
}
}
// This is temporary. We will get rid of this
void IonsFromNeutralVPSSTP::setTemperature(doublereal t) {
double p = pressure();
@ -887,7 +978,7 @@ namespace Cantera {
moleFractionsTmp_.resize(m_kk);
muNeutralMolecule_.resize(numNeutralMoleculeSpecies_);
gammaNeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdT_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
}
static double factorOverlap(const std::vector<std::string>& elnamesVN ,
@ -1129,6 +1220,66 @@ namespace Cantera {
}
// Update the temperatture derivative of the ln activity coefficients
/*
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
*/
void IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT() const {
int k, icat, jNeut;
doublereal fmij;
/*
* Get the activity coefficients of the neutral molecules
*/
GibbsExcessVPSSTP *geThermo = dynamic_cast<GibbsExcessVPSSTP *>(neutralMoleculePhase_);
if (!geThermo) {
fvo_zero_dbl_1(dlnActCoeffdT_Scaled_, m_kk);
return;
}
geThermo->getdlnActCoeffdT(DATA_PTR(dlnActCoeffdT_NeutralMolecule_));
switch (ionSolnType_) {
case cIonSolnType_PASSTHROUGH:
break;
case cIonSolnType_SINGLEANION:
// Do the cation list
for (k = 0; k < (int) cationList_.size(); k++) {
//! Get the id for the next cation
icat = cationList_[k];
jNeut = fm_invert_ionForNeutral[icat];
fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk];
dlnActCoeffdT_Scaled_[icat] = fmij * dlnActCoeffdT_NeutralMolecule_[jNeut];
}
// Do the anion list
icat = anionList_[0];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdT_Scaled_[icat]= 0.0;
// Do the list of neutral molecules
for (k = 0; k < numPassThroughSpecies_; k++) {
icat = passThroughList_[k];
jNeut = fm_invert_ionForNeutral[icat];
dlnActCoeffdT_Scaled_[icat] = dlnActCoeffdT_NeutralMolecule_[jNeut];
}
break;
case cIonSolnType_SINGLECATION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
break;
case cIonSolnType_MULTICATIONANION:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
break;
default:
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff", "Unimplemented type");
break;
}
}
/**
* Format a summary of the mixture state for output.
*/

144
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -5,7 +5,7 @@
* (see \ref thermoprops
* and class \link Cantera::IonsFromNeutralVPSSTP IonsFromNeutralVPSSTP\endlink).
*
* Header file for a derived class of ThermoPhase that handles
* Header file for a derived class of %ThermoPhase that handles
* variable pressure standard state methods for calculating
* thermodynamic properties that are further based upon activities
* based on the molality scale. These include most of the methods for
@ -17,7 +17,7 @@
* U.S. Government retains certain rights in this software.
*/
/*
* $Id: PseudoBinaryVPSSTP.h,v 1.1 2009/03/03 21:08:31 hkmoffa Exp $
* $Id: $
*/
#ifndef CT_IONSFROMNEUTRALVPSSTP_H
@ -41,41 +41,37 @@ namespace Cantera {
};
/*!
* PseudoBinaryVPSSTP is a derived class of ThermoPhase
* GibbsExcessVPSSTP that handles
* variable pressure standard state methods for calculating
* thermodynamic properties that are further based on
* expressing the Excess Gibbs free energy as a function of
* the mole fractions (or pseudo mole fractions) of consitituents.
* This category is the workhorse for describing molten salts,
* solid-phase mixtures of semiconductors, and mixtures of miscible
* and semi-miscible compounds.
*
* It includes
* . regular solutions
* . Margueles expansions
* . NTRL equation
* . Wilson's equation
* . UNIQUAC equation of state.
*
* This class adds additional functions onto the %ThermoPhase interface
* that handles the calculation of the excess Gibbs free energy.
* The %ThermoPhase
* class includes a member function, ThermoPhase::activityConvention()
* that indicates which convention the activities are based on. The
* default is to assume activities are based on the molar convention.
* That default is used here.
*
* All of the Excess Gibbs free energy formulations in this area employ
* The IonsFromNeutralVPSSTP is a derived class of ThermoPhase
* that handles the specification of the chemical potentials for
* ionic species, given a specification of the chemical potentials
* for the same phase expressed in terms of combinations of the
* ionic species that represent neutral molecules. It's expected
* that the neutral molecules will be represented in terms of
* an excess gibbs free energy approximation that is a derivative
* of the GbbsExcessVPSSTP object. All of the e Excess Gibbs free
* energy formulations in this area employ
* symmetrical formulations.
*
* This layer will massage the mole fraction vector to implement
* cation and anion based mole numbers in an optional manner
* This class is used for molten salts.
*
* This object actually employs 4 different mole fraction types.
*
* 1) There is a mole fraction associated the the cations and
* anions and neutrals from this ThermoPhase object. This
* is the normal mole fraction vector for this object.
* Note, however, it isn't the appropriate mole fraction
* vector to use even for obtaining the correct ideal
* free energies of mixing.
* 2) There is a mole fraction vector associated with the
* neutral molecule ThermoPhase object.
* 3) There is a mole fraction vector associated with the
* cation lattice.
* 4) There is a mole fraction vector associated with the
* anion lattice
*
* This object can translate between any of the four mole
* fraction representations.
*
* The way that it collects the cation and anion based mole numbers
* is via holding two extra ThermoPhase objects. These
* can include standard states for salts.
*
*
*/
class IonsFromNeutralVPSSTP : public GibbsExcessVPSSTP {
@ -84,11 +80,11 @@ namespace Cantera {
/// Constructors
/*!
*
* Default constructor
*/
IonsFromNeutralVPSSTP();
//! Construct and initialize an HMWSoln ThermoPhase object
//! Construct and initialize an IonsFromNeutralVPSSTP object
//! directly from an asci input file
/*!
* Working constructors
@ -102,17 +98,36 @@ namespace Cantera {
* to set up the object
* @param id ID of the phase in the input file. Defaults to the
* empty string.
* @param neutralPhase The object takes a neutralPhase ThermoPhase
* object as input. It can either take a pointer
* to an existing object in the parameter list,
* in which case it does not own the object, or
* it can construct a neutral Phase as a slave
* object, in which case, it does own the slave
* object, for purposes of who gets to destroy
* the object.
* If this parameter is zero, then a slave
* neutral phase object is created and used.
*/
IonsFromNeutralVPSSTP(std::string inputFile, std::string id = "",
ThermoPhase *neutralPhase = 0);
//! Construct and initialize an HMWSoln ThermoPhase object
//! Construct and initialize an IonsFromNeutralVPSSTP object
//! directly from an XML database
/*!
* @param phaseRef XML phase node containing the description of the phase
* @param phaseRoot XML phase node containing the description of the phase
* @param id id attribute containing the name of the phase.
* (default is the empty string)
* @param neutralPhase The object takes a neutralPhase ThermoPhase
* object as input. It can either take a pointer
* to an existing object in the parameter list,
* in which case it does not own the object, or
* it can construct a neutral Phase as a slave
* object, in which case, it does own the slave
* object, for purposes of who gets to destroy
* the object.
* If this parameter is zero, then a slave
* neutral phase object is created and used.
*/
IonsFromNeutralVPSSTP(XML_Node& phaseRoot, std::string id = "",
ThermoPhase *neutralPhase = 0);
@ -355,7 +370,40 @@ namespace Cantera {
*/
virtual void getChemPotentials(doublereal* mu) const;
//! Returns an array of partial molar enthalpies for the species
//! in the mixture.
/*!
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* molality-based activity coefficent wrt temperature
*
* \f[
* \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* \f]
*
*/
virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
//! Returns an array of partial molar entropies for the species
//! in the mixture.
/*!
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* activity coefficent wrt temperature
*
* \f[
* \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* - R \ln( \gamma_k X_k)
* - R T \frac{d \ln(\gamma_k) }{dT}
* \f]
*/
virtual void getPartialMolarEntropies(doublereal* sbar) const;
//@}
/// @name Properties of the Standard State of the Species in the Solution
@ -507,7 +555,7 @@ namespace Cantera {
/// To see how they are used, see files importCTML.cpp and
/// ThermoFactory.cpp.
//! Initialization of a HMWSoln phase using an xml file
//! Initialization of an IonsFromNeutralVPSSTP phase using an xml file
/*!
* This routine is a precursor to initThermo(XML_Node*)
* routine, which does most of the work.
@ -521,7 +569,7 @@ namespace Cantera {
*/
void constructPhaseFile(std::string inputFile, std::string id);
//! Import and initialize a HMWSoln phase
//! Import and initialize an IonsFromNeutralVPSSTP phase
//! specification in an XML tree into the current object.
/*!
* Here we read an XML description of the phase.
@ -604,6 +652,13 @@ namespace Cantera {
*/
void s_update_lnActCoeff() const;
//! Update the temperatture derivative of the ln activity coefficients
/*!
* This function will be called to update the internally storred
* temperature derivative of the natural logarithm of the activity coefficients
*/
void s_update_dlnActCoeffdT() const;
private:
//! Error function
/*!
@ -706,19 +761,20 @@ namespace Cantera {
/*!
* Currently this is unimplemented and may be deleted
*/
ThermoPhase *cationPhase_;
// ThermoPhase *cationPhase_;
//! ThermoPhase for the anion lattice
/*!
* Currently this is unimplemented and may be deleted
*/
ThermoPhase *anionPhase_;
//ThermoPhase *anionPhase_;
//! Temporary mole fraction vector
mutable std::vector<doublereal> moleFractionsTmp_;
mutable std::vector<doublereal> muNeutralMolecule_;
mutable std::vector<doublereal> gammaNeutralMolecule_;
mutable std::vector<doublereal> dlnActCoeffdT_NeutralMolecule_;
private:

123
Cantera/src/thermo/MargulesVPSSTP.cpp
View file

@ -352,6 +352,11 @@ namespace Cantera {
}
}
/*
* ------------ Partial Molar Properties of the Solution ------------
*/
void MargulesVPSSTP::getElectrochemPotentials(doublereal* mu) const {
getChemPotentials(mu);
@ -386,13 +391,86 @@ namespace Cantera {
}
// Returns an array of partial molar enthalpies for the species
// in the mixture.
/*
* ------------ Partial Molar Properties of the Solution ------------
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* molality-based activity coefficent wrt temperature
*
* \f[
* \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* \f]
*
*/
void MargulesVPSSTP::getPartialMolarEnthalpies(doublereal* hbar) const {
/*
* Get the nondimensional standard state enthalpies
*/
getEnthalpy_RT(hbar);
/*
* dimensionalize it.
*/
double T = temperature();
double RT = GasConstant * T;
for (int k = 0; k < m_kk; k++) {
hbar[k] *= RT;
}
/*
* Update the activity coefficients, This also update the
* internally storred molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
double RTT = RT * T;
for (int k = 0; k < m_kk; k++) {
hbar[k] -= RTT * dlnActCoeffdT_Scaled_[k];
}
}
// Returns an array of partial molar entropies for the species
// in the mixture.
/*
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* activity coefficent wrt temperature
*
* \f[
* \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* \f]
*
*/
void MargulesVPSSTP::getPartialMolarEntropies(doublereal* sbar) const {
double xx;
/*
* Get the nondimensional standard state entropies
*/
getEntropy_R(sbar);
double T = temperature();
/*
* Update the activity coefficients, This also update the
* internally storred molalities.
*/
s_update_lnActCoeff();
s_update_dlnActCoeff_dT();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(moleFractions_[k], xxSmall);
sbar[k] += - lnActCoeff_Scaled_[k] -log(xx) - T * dlnActCoeffdT_Scaled_[k];
}
/*
* dimensionalize it.
*/
for (int k = 0; k < m_kk; k++) {
sbar[k] *= GasConstant;
}
}
doublereal MargulesVPSSTP::err(std::string msg) const {
throw CanteraError("MargulesVPSSTP","Base class method "
@ -533,6 +611,43 @@ namespace Cantera {
}
}
// Update the derivative of the log of the activity coefficients wrt T
/*
* This function will be called to update the internally storred
* natural logarithm of the activity coefficients
*
* he = X_A X_B(B + C(X_A - X_B))
*/
void MargulesVPSSTP::s_update_dlnActCoeff_dT() const {
int iA, iB;
doublereal XA, XB, h0 , h1;
doublereal T = temperature();
fvo_zero_dbl_1(dlnActCoeffdT_Scaled_, m_kk);
doublereal RTT = GasConstant * T * T;
for (int i = 0; i < numBinaryInteractions_; i++) {
iA = m_pSpecies_A_ij[i];
iB = m_pSpecies_B_ij[i];
XA = moleFractions_[iA];
XB = moleFractions_[iB];
h0 = m_HE_b_ij[i];
h1 = m_HE_c_ij[i];
dlnActCoeffdT_Scaled_[iA] += -(XB * XB * (h0 + h1 * (XB - XA))) / RTT;
dlnActCoeffdT_Scaled_[iB] += -(XA * XA * h0 + XA * XB * h1 * (2 * XA))/RTT;
}
}
void MargulesVPSSTP::getdlnActCoeffdT(doublereal *dlnActCoeffdT) const {
s_update_dlnActCoeff_dT();
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k];
}
}
void MargulesVPSSTP::resizeNumInteractions(const int num) {
numBinaryInteractions_ = num;

54
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -524,6 +524,39 @@ namespace Cantera {
*/
virtual void getChemPotentials(doublereal* mu) const;
//! Returns an array of partial molar enthalpies for the species
//! in the mixture.
/*!
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* molality-based activity coefficent wrt temperature
*
* \f[
* \bar h_k(T,P) = h^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* \f]
*/
virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
//! Returns an array of partial molar entropies for the species
//! in the mixture.
/*!
* Units (J/kmol)
*
* For this phase, the partial molar enthalpies are equal to the
* standard state enthalpies modified by the derivative of the
* activity coefficent wrt temperature
*
* \f[
* \bar s_k(T,P) = s^o_k(T,P) - R T^2 \frac{d \ln(\gamma_k)}{dT}
* - R \ln( \gamma_k X_k)
* - R T \frac{d \ln(\gamma_k) }{dT}
* \f]
*/
virtual void getPartialMolarEntropies(doublereal* sbar) const;
//! Get the species electrochemical potentials.
/*!
@ -539,6 +572,19 @@ namespace Cantera {
void getElectrochemPotentials(doublereal* mu) const;
//! Get the array of temperature derivatives of the log activity coefficients
/*!
* This function is a virtual class, but it first appears in GibbsExcessVPSSTP
* class and derived classes from GibbsExcessVPSSTP.
*
* units = 1/Kelvin
*
* @param dlnActCoeffdT Output vector of temperature derivatives of the
* log Activity Coefficients. length = m_kk
*/
virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const;
//@}
/// @name Properties of the Standard State of the Species in the Solution
//@{
@ -665,6 +711,14 @@ namespace Cantera {
*/
void s_update_lnActCoeff() const;
// Update the derivative of the log of the activity coefficients wrt T
/*
* This function will be called to update the internally storred
* natural logarithm of the activity coefficients
*
*/
void s_update_dlnActCoeff_dT() const;
private:
//! Error function

5
Cantera/src/thermo/ThermoFactory.cpp
View file

@ -681,7 +681,10 @@ namespace Cantera {
int m, nel = th.nElements();
vector_fp ecomp(nel, 0.0);
for (m = 0; m < nel; m++) {
ecomp[m] = atoi(comp[th.elementName(m)].c_str());
const char *es = comp[th.elementName(m)].c_str();
if (strlen(es) > 0) {
ecomp[m] = atofCheck(es);
}
}