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Made a few member functions in MixtureFugacityTP public

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fixed an error in IonsFromNeutralVPSSTP. a member function used by the equilibrium sovler
was missing.
This commit is contained in:
Harry Moffat 2011-08-10 01:37:12 +00:00
parent d660415067
commit db3f16b6c7
7 changed files with 64 additions and 40 deletions
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57
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -637,7 +637,7 @@ namespace Cantera {
dlnActCoeffdlnX_diag[k] = dlnActCoeffdlnX_diag_[k];
}
}
//====================================================================================================================
// Get the array of log concentration-like derivatives of the
// log activity coefficients
/*
@ -665,19 +665,28 @@ namespace Cantera {
dlnActCoeffdlnN_diag[k] = dlnActCoeffdlnN_diag_[k];
}
}
// This is temporary. We will get rid of this
//====================================================================================================================
void IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(const int ld, doublereal *dlnActCoeffdlnN) {
s_update_lnActCoeff();
s_update_dlnActCoeff_dlnN();
double *data = & dlnActCoeffdlnN_(0,0);
for (int k = 0; k < m_kk; k++) {
for (int m = 0; m < m_kk; m++) {
dlnActCoeffdlnN[ld * k + m] = data[m_kk * k + m];
}
}
}
//====================================================================================================================
void IonsFromNeutralVPSSTP::setTemperature(const doublereal temp) {
double p = pressure();
IonsFromNeutralVPSSTP::setState_TP(temp, p);
}
// This is temporary. We will get rid of this
//====================================================================================================================
void IonsFromNeutralVPSSTP::setPressure(doublereal p) {
double t = temperature();
IonsFromNeutralVPSSTP::setState_TP(t, p);
}
//====================================================================================================================
// Set the temperature (K) and pressure (Pa)
/*
* Setting the pressure may involve the solution of a nonlinear equation.
@ -741,7 +750,7 @@ namespace Cantera {
}
}
//====================================================================================================================
// Calculate neutral molecule mole fractions
/*
* This routine calculates the neutral molecule mole
@ -869,8 +878,8 @@ namespace Cantera {
}
}
// Calculate neutral molecule mole fractions
//====================================================================================================================
// Calculate neutral molecule mole fractions
/*
* This routine calculates the neutral molecule mole
* fraction given the vector of ion mole fractions,
@ -1211,6 +1220,7 @@ namespace Cantera {
dlnActCoeffdT_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnX_diag_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnN_diag_NeutralMolecule_.resize(numNeutralMoleculeSpecies_);
dlnActCoeffdlnN_NeutralMolecule_.resize(numNeutralMoleculeSpecies_, numNeutralMoleculeSpecies_, 0.0);
}
//====================================================================================================================
//! Return the factor overlap
@ -1734,11 +1744,9 @@ namespace Cantera {
/*
* Get the activity coefficients of the neutral molecules
*/
GibbsExcessVPSSTP *geThermo = dynamic_cast<GibbsExcessVPSSTP *>(neutralMoleculePhase_);
GibbsExcessVPSSTP *geThermo = dynamic_cast<GibbsExcessVPSSTP *>(neutralMoleculePhase_);
if (!geThermo) {
return;
throw CanteraError("IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN()", "dynamic cast failed");
}
int nsp_ge = geThermo->nSpecies();
geThermo->getdlnActCoeffdlnN(nsp_ge, &(dlnActCoeffdlnN_NeutralMolecule_(0,0)));
@ -1750,13 +1758,7 @@ namespace Cantera {
// Do the cation list
for (k = 0; k < (int) cationList_.size(); k++) {
for (m = 0; m < (int) cationList_.size(); m++) {
//! Get the id for the next cation
//icat = cationList_[k];
//jNeut = fm_invert_ionForNeutral[icat];
//fmij = fm_neutralMolec_ions_[icat + jNeut * m_kk];
//lnActCoeff_Scaled_[icat] = log(gammaNeutralMolecule_[jNeut])/fmij;
for (m = 0; m < (int) cationList_.size(); m++) {
kcat = cationList_[k];
kNeut = fm_invert_ionForNeutral[kcat];
@ -1767,14 +1769,13 @@ namespace Cantera {
mNeut = fm_invert_ionForNeutral[mcat];
mfmij = fm_neutralMolec_ions_[mcat + mNeut * m_kk];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut,mNeut) * mfmij / fmij;
dlnActCoeffdlnN_(kcat,mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut,mNeut) * mfmij / fmij;
for (m = 0; m < numPassThroughSpecies_; m++) {
mcat = passThroughList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut, mNeut) / fmij;
}
}
for (m = 0; m < numPassThroughSpecies_; m++) {
mcat = passThroughList_[m];
mNeut = fm_invert_ionForNeutral[mcat];
dlnActCoeffdlnN_(kcat, mcat) = dlnActCoeffdlnN_NeutralMolecule_(kNeut, mNeut) / fmij;
}
}
@ -1819,8 +1820,6 @@ namespace Cantera {
throw CanteraError("IonsFromNeutralVPSSTP::s_update_lnActCoeff_dlnN", "Unimplemented type");
break;
}
}
//====================================================================================================================
}

21
Cantera/src/thermo/IonsFromNeutralVPSSTP.h
View file

@ -458,6 +458,27 @@ namespace Cantera {
*/
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const;
//! Get the array of derivatives of the ln activity coefficients with respect to the ln species mole numbers
/*!
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* log of a species mole number (with all other species mole numbers held constant)
*
* units = 1 / kmol
*
* dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the <I>m</I><SUP>th</SUP>
* species with respect to the number of moles of the <I>k</I><SUP>th</SUP> species.
*
* \f[
* \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i}
* \f]
*
* @param ld Number of rows in the matrix
* @param dlnActCoeffdlnN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) ;
//! Get the Salt Dissociation Coefficients
//! Returns the vector of dissociation coefficients and vector of charges
/*!

2
Cantera/src/thermo/MargulesVPSSTP.h
View file

@ -829,7 +829,7 @@ namespace Cantera {
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const;
//! Get the array of derivatives of the log activity coefficients with respect to the ln species mole numbers
//! Get the array of derivatives of the ln activity coefficients with respect to the ln species mole numbers
/*!
* Implementations should take the derivative of the logarithm of the activity coefficient with respect to a
* log of a species mole number (with all other species mole numbers held constant)

2
Cantera/src/thermo/MixtureFugacityTP.cpp
View file

@ -1008,7 +1008,7 @@ namespace Cantera {
* WATER_SUPERCRIT above the critical temperature
*/
int MixtureFugacityTP::phaseState(bool checkState) const {
int state;
int state = iState_;
if (checkState) {
double t = temperature();
double tcrit = critTemperature();

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

@ -753,7 +753,7 @@ protected:
* @return returns the estimated saturation pressure at the given temperature
*/
virtual doublereal psatEst(doublereal TKelvin) const;
public:
//! Estimate for the molar volume of the liquid
/*!
* Note: this is only used as a starting guess for later routines that actually calculate an
@ -770,7 +770,7 @@ protected:
*/
virtual doublereal liquidVolEst(doublereal TKelvin, doublereal &pres) const;
protected:
public:
//! Calculates the density given the temperature and the pressure and a guess at the density.
/*!
* Note, below T_c, this is a multivalued function. We do not cross the vapor dome in this.
@ -797,7 +797,7 @@ protected:
*/
virtual doublereal densityCalc(doublereal TKelvin, doublereal pressure, int phaseRequested,
doublereal rhoguess);
protected:
//! Utility routine in the calculation of the saturation pressure
/*!
* Private routine

9
Cantera/src/thermo/RedlichKwongMFTP.cpp
View file

@ -342,7 +342,7 @@ namespace Cantera {
double pp = GasConstant * T/(molarV - m_b_current) - m_a_current/(sqrt(T) * molarV * (molarV + m_b_current));
if (fabs(pp -m_Pcurrent) > 1.0E-5 * m_Pcurrent) {
if (fabs(pp -m_Pcurrent) > 1.0E-5 * fabs(m_Pcurrent)) {
throw CanteraError(" RedlichKwongMFTP::pressure()", "setState broken down, maybe");
}
#endif
@ -1306,7 +1306,10 @@ namespace Cantera {
*/
doublereal RedlichKwongMFTP::densityCalc(doublereal TKelvin, doublereal presPa, int phaseRequested, doublereal rhoguess) {
//setTemperature(TKelvin);
/*
* It's necessary to set the temperature so that m_a_current is set correctly.
*/
setTemperature(TKelvin);
double tcrit = critTemperature();
doublereal mmw = meanMolecularWeight();
double densBase = 0.0;
@ -1331,7 +1334,7 @@ namespace Cantera {
}
}
doublereal volguess = mmw / rhoguess;
NSolns_ = NicholsSolve(TKelvin, presPa, m_a_current, m_b_current, Vroot_);

7
Cantera/src/thermo/RedlichKwongMFTP.h
View file

@ -185,7 +185,7 @@ namespace Cantera {
*/
virtual doublereal isothermalCompressibility() const;
protected:
protected:
/**
* Calculate the density of the mixture using the partial
* molar volumes and mole fractions as input
@ -211,6 +211,7 @@ namespace Cantera {
*/
virtual void calcDensity();
protected:
//! Set the temperature (K)
/*!
* Overwritten setTemperature(double) from State.h. This
@ -608,7 +609,7 @@ namespace Cantera {
* @return Returns the change in enthalpy in units of J kmol-1.
*/
virtual doublereal hresid() const;
public:
//! Estimate for the molar volume of the liquid
/*!
* Note: this is only used as a starting guess for later routines that actually calculate an
@ -624,7 +625,7 @@ namespace Cantera {
*/
virtual doublereal liquidVolEst(doublereal TKelvin, doublereal &pres) const;
protected:
public:
//! Calculates the density given the temperature and the pressure and a guess at the density.
/*!
* Note, below T_c, this is a multivalued function. We do not cross the vapor dome in this.