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Updated Doxygen documentation for falloff-related classes

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This commit is contained in:
Ray Speth 2013-04-12 23:05:38 +00:00
parent 5a0ca5de61
commit 76d3a03921
3 changed files with 121 additions and 330 deletions
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48
include/cantera/kinetics/FalloffFactory.h
View file

@ -35,7 +35,6 @@ namespace Cantera
class Falloff
{
public:
//! Default constructor is empty
Falloff() {}
@ -43,12 +42,10 @@ public:
virtual ~Falloff() {}
/**
* Initialize. Must be called before any other method is
* invoked.
* 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.
* @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) =0;
@ -83,17 +80,10 @@ public:
*/
virtual doublereal F(doublereal pr, const doublereal* work) const =0;
/**
* The size of the work array required.
*/
//! The size of the work array required.
virtual size_t workSize() =0;
protected:
private:
};
/**
* Factory class to construct falloff function calculators.
* The falloff factory is accessed through static method factory:
@ -107,12 +97,10 @@ private:
class FalloffFactory : public FactoryBase
{
public:
/**
* Return a pointer to the factory. On the first call, a new
* instance is created. Since there is no need to instantiate
* more than one factory, on all subsequent calls, a pointer
* to the existing factory is returned.
* Return a pointer to the factory. On the first call, a new instance is
* created. Since there is no need to instantiate more than one factory,
* on all subsequent calls, a pointer to the existing factory is returned.
*/
static FalloffFactory* factory() {
ScopedLock lock(falloff_mutex) ;
@ -131,26 +119,22 @@ public:
}
/**
* Destructor doesn't do anything. We do not delete statically
* created single instance of this class here, because it would
* create an infinite loop if destructor is called for that
* single instance. Instead, to delete single instance, we
* call delete[] from FalloffMng's destructor.
* Destructor doesn't do anything. We do not delete statically created
* single instance of this class here, because it would create an infinite
* loop if destructor is called for that single instance. Instead, to
* delete single instance, we call delete[] from FalloffMng's destructor.
*/
virtual ~FalloffFactory() {
}
//! Return a pointer to a new falloff function calculator.
/*!
*
* @param type Integer flag specifying the type of falloff function.
* The standard types are defined in file reaction_defs.h. A factory
* class derived from FalloffFactory may define other types as well.
*
* @param type Integer flag specifying the type of falloff function. The
* standard types are defined in file reaction_defs.h. A
* factory class derived from FalloffFactory may define other
* types as well.
* @param c input vector of doubles which populates the falloff
* parameterization.
*
* @return Returns a pointer to a new Falloff class.
*/
virtual Falloff* newFalloff(int type, const vector_fp& c);
@ -168,5 +152,3 @@ private:
}
#endif

20
include/cantera/kinetics/FalloffMgr.h
View file

@ -20,7 +20,6 @@ namespace Cantera
class FalloffMgr
{
public:
//! Constructor.
FalloffMgr(/*FalloffFactory* f = 0*/) :
m_n(0), m_n0(0), m_worksize(0) {
@ -30,10 +29,7 @@ public:
//else m_factory = f;
}
/**
* Destructor. Deletes all installed falloff function
* calculators.
*/
//! Destructor. Deletes all installed falloff function calculators.
virtual ~FalloffMgr() {
int i;
for (i = 0; i < m_n; i++) {
@ -45,11 +41,10 @@ public:
//}
}
/**
* Install a new falloff function calculator. @param rxn
* Index of the falloff reaction. This will be used to determine
* which array entry is modified in method pr_to_falloff.
*
//! Install a new falloff function calculator.
/*
* @param rxn Index of the falloff reaction. This will be used to
* determine which array entry is modified in method pr_to_falloff.
* @param type of falloff function to install.
* @param c vector of coefficients for the falloff function.
*/
@ -68,9 +63,7 @@ public:
}
}
/**
* Size of the work array required to store intermediate results.
*/
//! Size of the work array required to store intermediate results.
size_t workSize() {
return m_worksize;
}
@ -118,4 +111,3 @@ protected:
}
#endif

383
src/kinetics/FalloffFactory.cpp
View file

@ -20,54 +20,38 @@ mutex_t FalloffFactory::falloff_mutex;
* 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]
* \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[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* This parameterization is defined by
* \f[
* F = F_{cent}^{1/(1 + f_1^2)}
* \f]
* \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_{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[ 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[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
*
* \f[
* N = 0.75 - 1.27 \log_{10} F_{cent}
* \f]
* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
*
* There are a few requirements for the parameters
* There are a few requirements for the parameters:
*
* T_3 is required to greater than or equal to zero. If it is zero,
* then the term is set to zero.
*
* T_1 is required to greater than or equal to zero. If it is zero,
* then the term is set to zero.
* - T_3 is required to greater than or equal to zero. If it is zero, then
* the term is set to zero.
* - T_1 is required to greater than or equal to zero. If it is zero, then
* the 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) {}
//! Destructor. Does nothing.
//! Destructor.
virtual ~Troe3() {}
/**
@ -113,11 +97,6 @@ public:
*work = log10(std::max(Fcent, SmallNumber));
}
//! Function that returns <I>F</I>
/*!
* @param pr Value of the reduced pressure for this reaction
* @param work Pointer to the previously saved work space
*/
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr,f1,lgf, cc, nn;
lpr = log10(std::max(pr,SmallNumber));
@ -128,31 +107,22 @@ public:
return pow(10.0, lgf);
}
//! Utility function that returns the size of the workspace
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 4-parameter Troe falloff function
/*!
* This is unitless
*/
//! 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
*/
//! 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
*/
//! 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.
@ -160,45 +130,29 @@ protected:
* 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]
* \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[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* This parameterization is defined by
*
* \f[
* F = F_{cent}^{1/(1 + f_1^2)}
* \f]
* \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_{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[ 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]
* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
*
* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
*
* There are a few requirements for the parameters
*
* T_3 is required to greater than or equal to zero. If it is zero,
* then the term is set to zero.
*
* T_1 is required to greater than or equal to zero. If it is zero,
* then the term is set to zero.
* - T_3 is required to greater than or equal to zero. If it is zero,
* then the term is set to zero.
* - T_1 is required to greater than or equal to zero. If it is zero,
* then the term is set to zero.
*
* @ingroup falloffGroup
*/
@ -212,11 +166,10 @@ public:
//! Destructor
virtual ~Troe4() {}
//! 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 SRI parameterization
* a,, T_3, T_1, and T_2 of the Troe parameterization
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
@ -257,11 +210,6 @@ public:
*work = log10(std::max(Fcent, SmallNumber));
}
//! Function that returns <I>F</I>
/*!
* @param pr Value of the reduced pressure for this reaction
* @param work Pointer to the previously saved work space
*/
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr,f1,lgf, cc, nn;
lpr = log10(std::max(pr,SmallNumber));
@ -272,70 +220,49 @@ public:
return pow(10.0, lgf);
}
//! Utility function that returns the size of the workspace
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 4-parameter Troe falloff function
/*!
* This is unitless
*/
//! 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
*/
//! 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
*/
//! 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
*/
//! 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]
* \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[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* \f[
* F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n
* \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[ 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.
* \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() {}
@ -373,81 +300,57 @@ public:
}
}
//! Function that returns <I>F</I>
/*!
* @param pr Value of the reduced pressure for this reaction
* @param work Pointer to the previously saved work space
*/
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);
}
//! Utility function that returns the size of the workspace
virtual size_t workSize() {
return 1;
}
protected:
//! parameter a in the 3-parameter SRI falloff function
/*!
* This is unitless
*/
//! 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
*/
//! 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
*/
//! 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]
* \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[ 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]
* \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[ 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.
* \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_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.
* m_d is required to be greater than zero.
*
* @ingroup falloffGroup
*/
class SRI5 : public Falloff
{
public:
//! Constructor
SRI5() {}
@ -492,104 +395,61 @@ public:
work[1] = m_d * pow(T,m_e);
}
//! Function that returns <I>F</I>
/*!
* @param pr Value of the reduced pressure for this reaction
* @param work Pointer to the previously saved work space
*/
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];
}
//! Utility function that returns the size of the workspace
virtual size_t workSize() {
return 2;
}
protected:
//! parameter a in the 5-parameter SRI falloff function
/*!
* This is unitless
*/
//! 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
*/
//! 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
*/
//! 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
*/
//! 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
*/
//! parameter d in the 5-parameter SRI falloff function. This is unitless.
doublereal m_e;
};
//! Wang-Frenklach 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]
* \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[ P_r = \frac{k_0 [M]}{k_{\infty}} \f]
*
* \f[
* F = 10.0^{Flog}
* \f]
* \f[ F = 10.0^{Flog} \f]
* where
* \f[
* Flog = \frac{\log_{10} F_{cent}}{\exp{(\frac{\log_{10} P_r - \alpha}{\sigma})^2}}
* \f]
* \f[ Flog = \frac{\log_{10} F_{cent}}{\exp{(\frac{\log_{10} P_r - \alpha}{\sigma})^2}} \f]
* where
* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T/T_2) \f]
*
* \f[
* F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T/T_2)
* \f]
* \f[ \alpha = \alpha_0 + \alpha_1 T + \alpha_2 T^2 \f]
*
* \f[
* \alpha = \alpha_0 + \alpha_1 T + \alpha_2 T^2
* \f]
*
* \f[
* \sigma = \sigma_0 + \sigma_1 T + \sigma_2 T^2
* \f]
*
*
* Reference: Wang, H., and
* Frenklach, M., Chem. Phys. Lett. vol. 205, 271 (1993).
* \f[ \sigma = \sigma_0 + \sigma_1 T + \sigma_2 T^2 \f]
*
* Reference: Wang, H., and Frenklach, M., Chem. Phys. Lett. vol. 205, 271 (1993).
*
* @ingroup falloffGroup
*/
class WF93 : public Falloff
{
public:
//! Default constructor
WF93() {}
@ -598,10 +458,8 @@ public:
//! Initialization routine
/*!
* @param c Vector of 10 doubles
* with the following ordering:
* a, T_1, T_2, T_3, alpha0, alpha1, alpha2
* sigma0, sigma1, sigma2
* @param c Vector of 10 doubles with the following ordering: a, T_1,
* T_2, T_3, alpha0, alpha1, alpha2 sigma0, sigma1, sigma2
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
@ -633,11 +491,6 @@ public:
work[2] = log10(Fcent);
}
//! Function that returns <I>F</I>
/*!
* @param pr Value of the reduced pressure for this reaction
* @param work Pointer to the previously saved work space
*/
virtual doublereal F(doublereal pr, const doublereal* work) const {
doublereal lpr = log10(std::max(pr, SmallNumber));
doublereal x = (lpr - work[0])/work[1];
@ -645,87 +498,52 @@ public:
return pow(10.0, flog);
}
//! Utility function that returns the size of the workspace
virtual size_t workSize() {
return 3;
}
protected:
//! Value of the \f$ \alpha_0 \f$ coefficient
/*!
* This is the fifth coefficient in the xml list
*/
//! Value of the \f$ \alpha_0 \f$ coefficient. This is the fifth
//! coefficient in the xml list.
doublereal m_alpha0;
//! Value of the \f$ \alpha_1 \f$ coefficient
/*!
* This is the 6th coefficient in the xml list
*/
//! Value of the \f$ \alpha_1 \f$ coefficient. This is the 6th coefficient
//! in the xml list.
doublereal m_alpha1;
//! Value of the \f$ \alpha_2 \f$ coefficient
/*!
* This is the 7th coefficient in the xml list
*/
//! Value of the \f$ \alpha_2 \f$ coefficient. This is the 7th coefficient
//! in the xml list.
doublereal m_alpha2;
//! Value of the \f$ \sigma_0 \f$ coefficient
/*!
* This is the 8th coefficient in the xml list
*/
//! Value of the \f$ \sigma_0 \f$ coefficient. This is the 8th coefficient
//! in the xml list.
doublereal m_sigma0;
//! Value of the \f$ \sigma_1 \f$ coefficient
/*!
* This is the 9th coefficient in the xml list
*/
//! Value of the \f$ \sigma_1 \f$ coefficient. This is the 9th coefficient
//! in the xml list.
doublereal m_sigma1;
//! Value of the \f$ \sigma_2 \f$ coefficient
/*!
* This is the 10th coefficient in the xml list
*/
//! Value of the \f$ \sigma_2 \f$ coefficient. This is the 10th
//! coefficient in the xml list.
doublereal m_sigma2;
//! Value of the \f$ a \f$ coefficient
/*!
* This is the first coefficient in the xml list
*/
//! Value of the \f$ a \f$ coefficient. This is the first coefficient in
//! the xml list.
doublereal m_a;
//! Value of inverse of the \f$ t1 \f$ coefficient
/*!
* This is the second coefficient in the xml list
*/
//! Value of inverse of the \f$ t1 \f$ coefficient. This is the second
//! coefficient in the xml list.
doublereal m_rt1;
//! Value of the \f$ t2 \f$ coefficient
/*!
* This is the third coefficient in the xml list
*/
//! Value of the \f$ t2 \f$ coefficient. This is the third coefficient in
//! the xml list.
doublereal m_t2;
//! Value of the inverse of the \f$ t3 \f$ coefficient
/*!
* This is the 4th coefficient in the xml list
*/
//! Value of the inverse of the \f$ t3 \f$ coefficient. This is the 4th
//! coefficient in the xml list.
doublereal m_rt3;
private:
};
// Factory routine that returns a new Falloff parameterization object
/*
* @param type Integer type of the falloff parameterization. These
* integers are listed in reaction_defs.h
*
* @param c Vector of input parameterizations for the Falloff
* object. The function is initialized with this vector.
*
* @return Returns a pointer to a newly malloced Falloff object
*/
Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
{
Falloff* f;
@ -753,4 +571,3 @@ Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
}
}