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[Kinetics] Make Falloff class declarations public

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This commit is contained in:
Ray Speth 2014-10-30 21:10:04 +00:00
parent 3b71d75ada
commit d1295a5249
3 changed files with 460 additions and 450 deletions
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457
include/cantera/kinetics/Falloff.h Normal file
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@ -0,0 +1,457 @@
#ifndef CT_FALLOFF_H
#define CT_FALLOFF_H
#include "cantera/base/ct_defs.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctexceptions.h"
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. This base class implements the
* trivial falloff function F = 1.0.
*
* @ingroup falloffGroup
*/
class Falloff
{
public:
//! Default constructor is empty
Falloff() {}
//! default destructor is empty
virtual ~Falloff() {}
/**
* Initialize. Must be called before any other method is invoked.
*
* @param c Vector of coefficients of the parameterization. The number and
* meaning of these coefficients is subclass-dependent.
*/
virtual void init(const vector_fp& c) {}
/**
* Update the temperature-dependent portions of the falloff
* function, if any. This method evaluates temperature-dependent
* intermediate results and stores them in the 'work' array.
* If not overloaded, the default behavior is to do nothing.
* @param T Temperature [K].
* @param work storage space for intermediate results.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {}
/**
* The falloff function. This is defined so that the
* rate coefficient is
*
* \f[ k = F(Pr)\frac{Pr}{1 + Pr}. \f]
*
* Here \f$ Pr \f$ is the reduced pressure, defined by
*
* \f[
* Pr = \frac{k_0 [M]}{k_\infty}.
* \f]
*
* @param pr reduced pressure (dimensionless).
* @param work array of size workSize() containing cached
* temperature-dependent intermediate results from a prior call
* to updateTemp.
*
* @return Returns the value of the falloff function \f$ F \f$ defined above
*/
virtual doublereal F(doublereal pr, const doublereal* work) const {
return 1.0;
}
//! The size of the work array required.
virtual size_t workSize() {
return 0;
}
};
//! The 3-parameter Troe falloff parameterization.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* This parameterization is defined by
* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
* where
* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) \f]
*
* \f[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14
* (\log_{10} P_r + C)\right) \f]
*
* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
*
* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
*
* - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero.
* - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class Troe3 : public Falloff
{
public:
//! Default constructor.
Troe3() : m_a(0.0), m_rt3(0.0), m_rt1(0.0) {}
/**
* Initialize.
* @param c Coefficient vector of length 3,
* with entries \f$ (A, T_3, T_1) \f$
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
if (c[1] == 0.0) {
m_rt3 = 1000.;
} else {
m_rt3 = 1.0/c[1];
}
if (c[2] == 0.0) {
m_rt1 = 1000.;
} else {
m_rt1 = 1.0/c[2];
}
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of one
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3)
+ m_a * exp(- T * m_rt1);
*work = log10(std::max(Fcent, SmallNumber));
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr,f1,lgf, cc, nn;
lpr = log10(std::max(pr,SmallNumber));
cc = -0.4 - 0.67 * (*work);
nn = 0.75 - 1.27 * (*work);
f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
lgf = (*work) / (1.0 + f1 * f1);
return pow(10.0, lgf);
}
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 4-parameter Troe falloff function. This is
//! unitless.
doublereal m_a;
//! parameter 1/T_3 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1
doublereal m_rt3;
//! parameter 1/T_1 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1.
doublereal m_rt1;
};
//! The 4-parameter Troe falloff parameterization.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* This parameterization is defined by
*
* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
* where
* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \f]
*
* \f[ f_1 = (\log_{10} P_r + C) /
* \left(N - 0.14 (\log_{10} P_r + C)\right) \f]
*
* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
*
* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
*
* - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero.
* - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class Troe4 : public Falloff
{
public:
//! Constructor
Troe4() : m_a(0.0), m_rt3(0.0), m_rt1(0.0),
m_t2(0.0) {}
//! Initialization of the object
/*!
* @param c Vector of four doubles: The doubles are the parameters,
* a,, T_3, T_1, and T_2 of the Troe parameterization
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
if (c[1] == 0.0) {
m_rt3 = 1000.;
} else {
m_rt3 = 1.0/c[1];
}
if (c[2] == 0.0) {
m_rt1 = 1000.;
} else {
m_rt1 = 1.0/c[2];
}
m_t2 = c[3];
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of one
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3)
+ m_a * exp(- T * m_rt1)
+ exp(- m_t2 / T);
*work = log10(std::max(Fcent, SmallNumber));
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr,f1,lgf, cc, nn;
lpr = log10(std::max(pr,SmallNumber));
cc = -0.4 - 0.67 * (*work);
nn = 0.75 - 1.27 * (*work);
f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
lgf = (*work) / (1.0 + f1 * f1);
return pow(10.0, lgf);
}
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 4-parameter Troe falloff function. This is
//! unitless.
doublereal m_a;
//! parameter 1/T_3 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1.
doublereal m_rt3;
//! parameter 1/T_1 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1.
doublereal m_rt1;
//! parameter T_2 in the 4-parameter Troe falloff function. This has
//! units of Kelvin.
doublereal m_t2;
};
//! The 3-parameter SRI falloff function for <I>F</I>
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n \f]
* where
* \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f]
*
* \f$ c \f$ s required to greater than or equal to zero. If it is zero,
* then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class SRI3 : public Falloff
{
public:
//! Constructor
SRI3() : m_a(-1.0), m_b(-1.0), m_c(-1.0) {}
//! Initialization of the object
/*!
* @param c Vector of three doubles: The doubles are the parameters,
* a, b, and c of the SRI parameterization
*/
virtual void init(const vector_fp& c) {
if (c[2] < 0.0) {
throw CanteraError("SRI3::init()",
"m_c parameter is less than zero: " + fp2str(c[2]));
}
m_a = c[0];
m_b = c[1];
m_c = c[2];
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of one
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
*work = m_a * exp(- m_b / T);
if (m_c != 0.0) {
*work += exp(- T/m_c);
}
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr = log10(std::max(pr,SmallNumber));
doublereal xx = 1.0/(1.0 + lpr*lpr);
return pow(*work , xx);
}
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 3-parameter SRI falloff function. This is
//! unitless.
doublereal m_a;
//! parameter b in the 3-parameter SRI falloff function. This has units
//! of Kelvin.
doublereal m_b;
//! parameter c in the 3-parameter SRI falloff function. This has units
//! of Kelvin.
doublereal m_c;
};
//! The 5-parameter SRI falloff function.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n
* \; d \; exp(\frac{-e}{T}) \f]
* where
* \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f]
*
* \f$ c \f$ s required to greater than or equal to zero. If it is zero, then
* the corresponding term is set to zero.
*
* m_c is required to greater than or equal to zero. If it is zero, then the
* corresponding term is set to zero.
*
* m_d is required to be greater than zero.
*
* @ingroup falloffGroup
*/
class SRI5 : public Falloff
{
public:
//! Constructor
SRI5() : m_a(-1.0), m_b(-1.0), m_c(-1.0), m_d(-1.0), m_e(-1.0) {}
//! Initialization of the object
/*!
* @param c Vector of five doubles: The doubles are the parameters,
* a, b, c, d, and e of the SRI parameterization
*/
virtual void init(const vector_fp& c) {
if (c[2] < 0.0) {
throw CanteraError("SRI5::init()",
"m_c parameter is less than zero: " + fp2str(c[2]));
}
if (c[3] < 0.0) {
throw CanteraError("SRI5::init()",
"m_d parameter is less than zero: " + fp2str(c[3]));
}
m_a = c[0];
m_b = c[1];
m_c = c[2];
m_d = c[3];
m_e = c[4];
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of two
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
*work = m_a * exp(- m_b / T);
if (m_c != 0.0) {
*work += exp(- T/m_c);
}
work[1] = m_d * pow(T,m_e);
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr = log10(std::max(pr,SmallNumber));
doublereal xx = 1.0/(1.0 + lpr*lpr);
return pow(*work, xx) * work[1];
}
virtual size_t workSize() {
return 2;
}
protected:
//! parameter a in the 5-parameter SRI falloff function. This is unitless.
doublereal m_a;
//! parameter b in the 5-parameter SRI falloff function. This has units of
//! Kelvin.
doublereal m_b;
//! parameter c in the 5-parameter SRI falloff function. This has units of
//! Kelvin.
doublereal m_c;
//! parameter d in the 5-parameter SRI falloff function. This is unitless.
doublereal m_d;
//! parameter d in the 5-parameter SRI falloff function. This is unitless.
doublereal m_e;
};
}
#endif

78
include/cantera/kinetics/FalloffFactory.h
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@ -9,85 +9,13 @@
#ifndef CT_NEWFALLOFF_H
#define CT_NEWFALLOFF_H
#include "cantera/base/ct_defs.h"
#include "cantera/base/FactoryBase.h"
#include "cantera/base/ct_thread.h"
#include "cantera/kinetics/Falloff.h"
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. This base class implements the
* trivial falloff function F = 1.0.
*
* @ingroup falloffGroup
*/
class Falloff
{
public:
//! Default constructor is empty
Falloff() {}
//! default destructor is empty
virtual ~Falloff() {}
/**
* Initialize. Must be called before any other method is invoked.
*
* @param c Vector of coefficients of the parameterization. The number and
* meaning of these coefficients is subclass-dependent.
*/
virtual void init(const vector_fp& c) {}
/**
* Update the temperature-dependent portions of the falloff
* function, if any. This method evaluates temperature-dependent
* intermediate results and stores them in the 'work' array.
* If not overloaded, the default behavior is to do nothing.
* @param T Temperature [K].
* @param work storage space for intermediate results.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {}
/**
* The falloff function. This is defined so that the
* rate coefficient is
*
* \f[ k = F(Pr)\frac{Pr}{1 + Pr}. \f]
*
* Here \f$ Pr \f$ is the reduced pressure, defined by
*
* \f[
* Pr = \frac{k_0 [M]}{k_\infty}.
* \f]
*
* @param pr reduced pressure (dimensionless).
* @param work array of size workSize() containing cached
* temperature-dependent intermediate results from a prior call
* to updateTemp.
*
* @return Returns the value of the falloff function \f$ F \f$ defined above
*/
virtual doublereal F(doublereal pr, const doublereal* work) const {
return 1.0;
}
//! The size of the work array required.
virtual size_t workSize() {
return 0;
}
};
/**
* Factory class to construct falloff function calculators.
* The falloff factory is accessed through static method factory:
@ -107,7 +35,7 @@ public:
* on all subsequent calls, a pointer to the existing factory is returned.
*/
static FalloffFactory* factory() {
ScopedLock lock(falloff_mutex) ;
ScopedLock lock(falloff_mutex);
if (!s_factory) {
s_factory = new FalloffFactory;
}
@ -140,7 +68,7 @@ private:
FalloffFactory() {}
//! Mutex for use when calling the factory
static mutex_t falloff_mutex ;
static mutex_t falloff_mutex;
};
}

375
src/kinetics/FalloffFactory.cpp
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@ -4,8 +4,6 @@
// Copyright 2001 California Institute of Technology
#include "cantera/kinetics/FalloffFactory.h"
#include "cantera/base/ctexceptions.h"
#include "cantera/base/stringUtils.h"
#include "cantera/kinetics/reaction_defs.h"
namespace Cantera
@ -14,379 +12,6 @@ namespace Cantera
FalloffFactory* FalloffFactory::s_factory = 0;
mutex_t FalloffFactory::falloff_mutex;
//! The 3-parameter Troe falloff parameterization.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* This parameterization is defined by
* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
* where
* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) \f]
*
* \f[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14
* (\log_{10} P_r + C)\right) \f]
*
* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
*
* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
*
* - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero.
* - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class Troe3 : public Falloff
{
public:
//! Default constructor.
Troe3() : m_a(0.0), m_rt3(0.0), m_rt1(0.0) {}
/**
* Initialize.
* @param c Coefficient vector of length 3,
* with entries \f$ (A, T_3, T_1) \f$
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
if (c[1] == 0.0) {
m_rt3 = 1000.;
} else {
m_rt3 = 1.0/c[1];
}
if (c[2] == 0.0) {
m_rt1 = 1000.;
} else {
m_rt1 = 1.0/c[2];
}
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of one
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3)
+ m_a * exp(- T * m_rt1);
*work = log10(std::max(Fcent, SmallNumber));
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr,f1,lgf, cc, nn;
lpr = log10(std::max(pr,SmallNumber));
cc = -0.4 - 0.67 * (*work);
nn = 0.75 - 1.27 * (*work);
f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
lgf = (*work) / (1.0 + f1 * f1);
return pow(10.0, lgf);
}
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 4-parameter Troe falloff function. This is
//! unitless.
doublereal m_a;
//! parameter 1/T_3 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1
doublereal m_rt3;
//! parameter 1/T_1 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1.
doublereal m_rt1;
};
//! The 4-parameter Troe falloff parameterization.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* This parameterization is defined by
*
* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
* where
* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \f]
*
* \f[ f_1 = (\log_{10} P_r + C) /
* \left(N - 0.14 (\log_{10} P_r + C)\right) \f]
*
* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
*
* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
*
* - If \f$ T_3 \f$ is zero, then the corresponding term is set to zero.
* - If \f$ T_1 \f$ is zero, then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class Troe4 : public Falloff
{
public:
//! Constructor
Troe4() : m_a(0.0), m_rt3(0.0), m_rt1(0.0),
m_t2(0.0) {}
//! Initialization of the object
/*!
* @param c Vector of four doubles: The doubles are the parameters,
* a,, T_3, T_1, and T_2 of the Troe parameterization
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
if (c[1] == 0.0) {
m_rt3 = 1000.;
} else {
m_rt3 = 1.0/c[1];
}
if (c[2] == 0.0) {
m_rt1 = 1000.;
} else {
m_rt1 = 1.0/c[2];
}
m_t2 = c[3];
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of one
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3)
+ m_a * exp(- T * m_rt1)
+ exp(- m_t2 / T);
*work = log10(std::max(Fcent, SmallNumber));
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr,f1,lgf, cc, nn;
lpr = log10(std::max(pr,SmallNumber));
cc = -0.4 - 0.67 * (*work);
nn = 0.75 - 1.27 * (*work);
f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
lgf = (*work) / (1.0 + f1 * f1);
return pow(10.0, lgf);
}
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 4-parameter Troe falloff function. This is
//! unitless.
doublereal m_a;
//! parameter 1/T_3 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1.
doublereal m_rt3;
//! parameter 1/T_1 in the 4-parameter Troe falloff function. This has
//! units of Kelvin-1.
doublereal m_rt1;
//! parameter T_2 in the 4-parameter Troe falloff function. This has
//! units of Kelvin.
doublereal m_t2;
};
//! The 3-parameter SRI falloff function for <I>F</I>
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n \f]
* where
* \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f]
*
* \f$ c \f$ s required to greater than or equal to zero. If it is zero,
* then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class SRI3 : public Falloff
{
public:
//! Constructor
SRI3() : m_a(-1.0), m_b(-1.0), m_c(-1.0) {}
//! Initialization of the object
/*!
* @param c Vector of three doubles: The doubles are the parameters,
* a, b, and c of the SRI parameterization
*/
virtual void init(const vector_fp& c) {
if (c[2] < 0.0) {
throw CanteraError("SRI3::init()",
"m_c parameter is less than zero: " + fp2str(c[2]));
}
m_a = c[0];
m_b = c[1];
m_c = c[2];
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of one
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
*work = m_a * exp(- m_b / T);
if (m_c != 0.0) {
*work += exp(- T/m_c);
}
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr = log10(std::max(pr,SmallNumber));
doublereal xx = 1.0/(1.0 + lpr*lpr);
return pow(*work , xx);
}
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 3-parameter SRI falloff function. This is
//! unitless.
doublereal m_a;
//! parameter b in the 3-parameter SRI falloff function. This has units
//! of Kelvin.
doublereal m_b;
//! parameter c in the 3-parameter SRI falloff function. This has units
//! of Kelvin.
doublereal m_c;
};
//! The 5-parameter SRI falloff function.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
*
* \f[ k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F \f]
* where
* \f[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* \f[ F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n
* \; d \; exp(\frac{-e}{T}) \f]
* where
* \f[ n = \frac{1.0}{1.0 + {\log_{10} P_r}^2} \f]
*
* \f$ c \f$ s required to greater than or equal to zero. If it is zero, then
* the corresponding term is set to zero.
*
* m_c is required to greater than or equal to zero. If it is zero, then the
* corresponding term is set to zero.
*
* m_d is required to be greater than zero.
*
* @ingroup falloffGroup
*/
class SRI5 : public Falloff
{
public:
//! Constructor
SRI5() : m_a(-1.0), m_b(-1.0), m_c(-1.0), m_d(-1.0), m_e(-1.0) {}
//! Initialization of the object
/*!
* @param c Vector of five doubles: The doubles are the parameters,
* a, b, c, d, and e of the SRI parameterization
*/
virtual void init(const vector_fp& c) {
if (c[2] < 0.0) {
throw CanteraError("SRI5::init()",
"m_c parameter is less than zero: " + fp2str(c[2]));
}
if (c[3] < 0.0) {
throw CanteraError("SRI5::init()",
"m_d parameter is less than zero: " + fp2str(c[3]));
}
m_a = c[0];
m_b = c[1];
m_c = c[2];
m_d = c[3];
m_e = c[4];
}
//! Update the temperature parameters in the representation
/*!
* The workspace has a length of two
*
* @param T Temperature (Kelvin)
* @param work Vector of working space representing
* the temperature dependent part of the
* parameterization.
*/
virtual void updateTemp(doublereal T, doublereal* work) const {
*work = m_a * exp(- m_b / T);
if (m_c != 0.0) {
*work += exp(- T/m_c);
}
work[1] = m_d * pow(T,m_e);
}
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr = log10(std::max(pr,SmallNumber));
doublereal xx = 1.0/(1.0 + lpr*lpr);
return pow(*work, xx) * work[1];
}
virtual size_t workSize() {
return 2;
}
protected:
//! parameter a in the 5-parameter SRI falloff function. This is unitless.
doublereal m_a;
//! parameter b in the 5-parameter SRI falloff function. This has units of
//! Kelvin.
doublereal m_b;
//! parameter c in the 5-parameter SRI falloff function. This has units of
//! Kelvin.
doublereal m_c;
//! parameter d in the 5-parameter SRI falloff function. This is unitless.
doublereal m_d;
//! parameter d in the 5-parameter SRI falloff function. This is unitless.
doublereal m_e;
};
Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
{
Falloff* f;