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This commit is contained in:
Harry Moffat 2008-12-29 21:34:08 +00:00
parent e8c33462c6
commit f9b5fbcbfa
9 changed files with 56 additions and 30 deletions
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2
Cantera/src/kinetics/FalloffFactory.cpp
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@ -18,7 +18,7 @@
#include "FalloffFactory.h"
#include "ctexceptions.h"
#include <math.h>
#include <cmath>
namespace Cantera {

12
Cantera/src/kinetics/FalloffFactory.h
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@ -5,16 +5,13 @@
* (see \ref falloffGroup and class \link Cantera::Falloff Falloff\endlink).
*/
/*
* $Author$
* $Date$
* $Revision$
*/
// Copyright 2001 California Institute of Technology
#ifndef CT_NEWFALLOFF_H
#define CT_NEWFALLOFF_H
@ -28,6 +25,15 @@
namespace Cantera {
/**
* @defgroup falloffGroup Falloff Parameterizations
* This section describes the parameterizations used
* to describe the fall-off in reaction rate constants
* due to intermolecular energy transfer.
*
* @ingroup chemkinetics
*/
/**
* Base class for falloff function calculators. Each instance of a
* subclass of Falloff computes one falloff function.

1
Cantera/src/kinetics/GasKinetics.h
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@ -75,7 +75,6 @@ namespace Cantera {
* expressions for low-density gases.
* @ingroup kinetics
*/
class GasKinetics : public Kinetics {
public:

5
Cantera/src/kinetics/Group.cpp
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@ -18,9 +18,10 @@
#pragma warning(disable:4503)
#endif
#include <algorithm>
#include "Group.h"
#include <math.h>
#include <algorithm>
#include <cmath>
namespace Cantera {

35
Cantera/src/thermo/HMWSoln.h
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@ -208,7 +208,7 @@ namespace Cantera {
* \f$ m_k \f$ is the molality of the kth species. \f$ z_k \f$ is the charge
* of the kth species. Note, the ionic strength is a defined units quantity.
* The molality has defined units of gmol kg-1, and therefore the ionic
* strength has units of sqrt( gmol kg-1).
* strength has units of sqrt( gmol kg<SUP>-1</SUP>).
*
* In some instances, from some authors, a different
* formulation is used for the ionic strength in the equations below. The different
@ -550,6 +550,8 @@ namespace Cantera {
*
* It can be shown that the expression
*
*
*
* \f[
* B^{\phi}_{ca} = \beta^{(0)}_{ca} + \beta^{(1)}_{ca} \exp{(- \alpha^{(1)}_{ca} \sqrt{I})}
* + \beta^{(2)}_{ca} \exp{(- \alpha^{(2)}_{ca} \sqrt{I} )}
@ -2203,15 +2205,12 @@ namespace Cantera {
void getUnscaledMolalityActivityCoefficients(doublereal *acMolality) const;
private:
//! Apply the current phScale to a set of activity Coefficients or activities
//! Apply the current phScale to a set of activity Coefficients
/*!
* See the Eq3/6 Manual for a thorough discussion.
*
* @param acMolality input/Output vector containing the molality based
* activity coefficients. length: m_kk.
*/
// void applyphScale(doublereal *acMolality) const;
void s_updateScaling_pHScaling() const;
//! Apply the current phScale to a set of derivatives of the activity Coefficients
@ -2792,8 +2791,32 @@ namespace Cantera {
* neutral species interacting with itself.
*/
mutable vector_fp m_Mu_nnn;
//! Mu coefficient temperature derivative for the self-ternary neutral coefficient
/*!
* Array of 2D data used in the Pitzer/HMW formulation.
* Mu_nnn_L[i] represents the Mu coefficient temperature derivative for the
* nnn interaction. This is a general interaction representing
* neutral species interacting with itself.
*/
mutable vector_fp m_Mu_nnn_L;
//! Mu coefficient 2nd temperature derivative for the self-ternary neutral coefficient
/*!
* Array of 2D data used in the Pitzer/HMW formulation.
* Mu_nnn_L[i] represents the Mu coefficient 2nd temperature derivative for the
* nnn interaction. This is a general interaction representing
* neutral species interacting with itself.
*/
mutable vector_fp m_Mu_nnn_LL;
//! Mu coefficient pressure derivative for the self-ternary neutral coefficient
/*!
* Array of 2D data used in the Pitzer/HMW formulation.
* Mu_nnn_L[i] represents the Mu coefficient pressure derivative for the
* nnn interaction. This is a general interaction representing
* neutral species interacting with itself.
*/
mutable vector_fp m_Mu_nnn_P;
//! Array of coefficients form_Mu_nnn term

2
Cantera/src/thermo/IdealMolalSoln.cpp
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@ -28,9 +28,11 @@
#include "ThermoFactory.h"
#include <cmath>
//@{
#ifndef MAX
#define MAX(x,y) (( (x) > (y) ) ? (x) : (y))
#endif
//@}
namespace Cantera {

2
Cantera/src/thermo/IdealMolalSoln.h
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@ -988,7 +988,7 @@ namespace Cantera {
//! Internal error message
/*!
* param msg message to be printed
* @param msg message to be printed
*/
doublereal err(std::string msg) const;

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

@ -242,12 +242,13 @@ namespace Cantera {
*/
virtual int eosType() const;
//! Set the pH scale, which determines the scale for single-ion activity
//! coefficients.
/*!
* Single ion activity coefficients are not unique in terms of the
* representing actual measureable quantities.
* representing actual measureable quantities.
*
* @param pHscaleType Integer representing the pHscale
*/
void setpHScale(const int pHscaleType);
@ -256,6 +257,8 @@ namespace Cantera {
/*!
* Single ion activity coefficients are not unique in terms of the
* representing actual measureable quantities.
*
* @return Return the pHscale type
*/
int pHScale() const;

20
Cantera/src/thermo/SpeciesThermoFactory.cpp
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@ -4,9 +4,11 @@
* standard-state thermodynamic properties of a set of species
* (see \ref spthermo and class \link Cantera::SpeciesThermoFactory SpeciesThermoFactory\endlink);
*/
/*
* $Id$
/*
* $Revision$
* $Date$
*/
// Copyright 2001 California Institute of Technology
#ifdef WIN32
@ -442,7 +444,7 @@ namespace Cantera {
#endif
doublereal LookupGe(const std::string& elemName, ThermoPhase *th_ptr) {
static doublereal LookupGe(const std::string& elemName, ThermoPhase *th_ptr) {
#ifdef OLDWAY
int num = sizeof(geDataTable) / sizeof(struct GeData);
string s3 = elemName.substr(0,3);
@ -469,7 +471,7 @@ namespace Cantera {
#endif
}
doublereal convertDGFormation(int k, ThermoPhase *th_ptr) {
static doublereal convertDGFormation(int k, ThermoPhase *th_ptr) {
/*
* Ok let's get the element compositions and conversion factors.
*/
@ -487,16 +489,6 @@ namespace Cantera {
totalSum += na * ge;
}
}
// Add in the charge
// if (m_charge_j != 0.0) {
// ename = "H";
// ge = LookupGe(ename);
// totalSum -= m_charge_j * ge;
//}
// Ok, now do the calculation. Convert to joules kmol-1
//doublereal dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
//! Store the result into an internal variable.
// doublereal Mu0_tr_pr = dg + totalSum;
return totalSum;
}