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Changed getdlnActCoeffdlnN to be nonconst.

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added getdlnActCoeffdlnN_numderiv() function
This commit is contained in:
Harry Moffat 2011-04-14 18:24:13 +00:00
parent 4b2b215da9
commit 59a800218f
8 changed files with 91 additions and 13 deletions
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2
Cantera/src/thermo/GibbsExcessVPSSTP.h
View file

@ -323,7 +323,7 @@ namespace Cantera {
* @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) const {
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) {
err(" getdlnActCoeffdlnN: nonzero and nonimplemented");
}

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

@ -1051,7 +1051,7 @@ namespace Cantera {
}
}
//====================================================================================================================
void MargulesVPSSTP::getdlnActCoeffdlnN(const int ld, doublereal *dlnActCoeffdlnN) const {
void MargulesVPSSTP::getdlnActCoeffdlnN(const int ld, doublereal *dlnActCoeffdlnN) {
s_update_dlnActCoeff_dlnN();
double *data = & dlnActCoeffdlnN_(0,0);
for (int k = 0; k < m_kk; k++) {

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

@ -847,7 +847,7 @@ namespace Cantera {
* @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) const;
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) ;
//@}

4
Cantera/src/thermo/MolalityVPSSTP.h
View file

@ -812,8 +812,8 @@ namespace Cantera {
* @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) const {
err(" getdlnActCoeffdlnN: nonzero and nonimplemented");
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) {
getdlnActCoeffdlnN_numderiv(ld, dlnActCoeffdlnN);
}
//! returns a summary of the state of the phase as a string

3
Cantera/src/thermo/PhaseCombo_Interaction.cpp
View file

@ -1110,7 +1110,7 @@ namespace Cantera {
/*
* HKM - Checked for Transition
*/
void PhaseCombo_Interaction::getdlnActCoeffdlnN(const int ld, doublereal *dlnActCoeffdlnN) const {
void PhaseCombo_Interaction::getdlnActCoeffdlnN(const int ld, doublereal *dlnActCoeffdlnN) {
s_update_dlnActCoeff_dlnN();
double *data = & dlnActCoeffdlnN_(0,0);
for (int k = 0; k < m_kk; k++) {
@ -1141,7 +1141,6 @@ namespace Cantera {
m_pSpecies_A_ij.resize(num, -1);
m_pSpecies_B_ij.resize(num, -1);
throw CanteraError("", "unimplemented");
}
//====================================================================================================================

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

@ -846,7 +846,7 @@ namespace Cantera {
* @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) const;
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN);
//@}

85
Cantera/src/thermo/ThermoPhase.cpp
View file

@ -21,6 +21,7 @@
#endif
#include "ThermoPhase.h"
#include "mdp_allo.h"
#include <iomanip>
//@{
@ -1098,12 +1099,88 @@ namespace Cantera {
* @param dlnActCoeffdN Output vector of derivatives of the
* log Activity Coefficients. length = m_kk * m_kk
*/
void ThermoPhase::getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) const {
for (int m = 0; m < m_kk; m++) {
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnN[ld * k + m] = 0.0;
void ThermoPhase::getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN) {
for (int m = 0; m < m_kk; m++) {
for (int k = 0; k < m_kk; k++) {
dlnActCoeffdlnN[ld * k + m] = 0.0;
}
}
return;
}
//====================================================================================================================
void ThermoPhase::getdlnActCoeffdlnN_numderiv(const int ld, doublereal * const dlnActCoeffdlnN) {
int k, j;
double deltaMoles_j = 0.0;
double pres = pressure();
/*
* Evaluate the current base activity coefficients if necessary
*/
std::vector<double> ActCoeff_Base(m_kk);
getActivityCoefficients(DATA_PTR(ActCoeff_Base));
std::vector<double> Xmol_Base(m_kk);
getMoleFractions(DATA_PTR(Xmol_Base));
// Make copies of ActCoeff and Xmol_ for use in taking differences
std::vector<double> ActCoeff(m_kk);
std::vector<double> Xmol(m_kk);
double v_totalMoles = 1.0;
double TMoles_base = v_totalMoles;
/*
* Loop over the columns species to be deltad
*/
for (j = 0; j < m_kk; j++) {
/*
* Calculate a value for the delta moles of species j
* -> NOte Xmol_[] and Tmoles are always positive or zero
* quantities.
* -> experience has shown that you always need to make the deltas greater than needed to
* change the other mole fractions in order to capture some effects.
*/
double moles_j_base = v_totalMoles * Xmol_Base[j];
deltaMoles_j = 1.0E-7 * moles_j_base + v_totalMoles * 1.0E-13 + 1.0E-150;
/*
* Now, update the total moles in the phase and all of the
* mole fractions based on this.
*/
v_totalMoles = TMoles_base + deltaMoles_j;
for (k = 0; k < m_kk; k++) {
Xmol[k] = Xmol_Base[k] * TMoles_base / v_totalMoles;
}
Xmol[j] = (moles_j_base + deltaMoles_j) / v_totalMoles;
/*
* Go get new values for the activity coefficients.
* -> Note this calls setState_PX();
*/
setState_PX(pres, DATA_PTR(Xmol));
getActivityCoefficients(DATA_PTR(ActCoeff));
/*
* Calculate the column of the matrix
*/
double * const lnActCoeffCol = dlnActCoeffdlnN + ld * j;
for (k = 0; k < m_kk; k++) {
lnActCoeffCol[k] = (2*moles_j_base + deltaMoles_j) *(ActCoeff[k] - ActCoeff_Base[k]) /
((ActCoeff[k] + ActCoeff_Base[k]) * deltaMoles_j);
}
/*
* Revert to the base case Xmol_, v_totalMoles
*/
v_totalMoles = TMoles_base;
mdp::mdp_copy_dbl_1(DATA_PTR(Xmol), DATA_PTR(Xmol_Base), m_kk);
}
/*
* Go get base values for the activity coefficients.
* -> Note this calls setState_TPX() again;
* -> Just wanted to make sure that cantera is in sync
* with VolPhase after this call.
*/
setState_PX(pres, DATA_PTR(Xmol_Base));
}
//====================================================================================================================
/*

4
Cantera/src/thermo/ThermoPhase.h
View file

@ -2137,7 +2137,9 @@ namespace Cantera {
* @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) const;
virtual void getdlnActCoeffdlnN(const int ld, doublereal * const dlnActCoeffdlnN);
virtual void getdlnActCoeffdlnN_numderiv(const int ld, doublereal * const dlnActCoeffdlnN);
/**
* @}