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[Kinetics] Merge Troe3 and Troe4 implementations

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This commit is contained in:
Ray Speth 2014-10-30 21:10:09 +00:00
parent 79d9accaa9
commit 9c008a753b
4 changed files with 18 additions and 110 deletions
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112
include/cantera/kinetics/Falloff.h
View file

@ -74,96 +74,7 @@ public:
};
//! 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
/*!
* @param T Temperature (Kelvin)
* @param work Vector of working space, length 1, 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 3-parameter Troe falloff function. Dimensionless.
doublereal m_a;
//! parameter 1/T_3 in the 3-parameter Troe falloff function. [K^-1]
doublereal m_rt3;
//! parameter 1/T_1 in the 3-parameter Troe falloff function. [K^-1]
doublereal m_rt1;
};
//! The 4-parameter Troe falloff parameterization.
//! The 3- or 4-parameter Troe falloff parameterization.
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
@ -187,20 +98,20 @@ protected:
*
* - 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.
* - If \f$ T_2 \f$ is zero, then the corresponding term is set to zero.
*
* @ingroup falloffGroup
*/
class Troe4 : public Falloff
class Troe : public Falloff
{
public:
//! Constructor
Troe4() : m_a(0.0), m_rt3(0.0), m_rt1(0.0),
m_t2(0.0) {}
Troe() : 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
* @param c Vector of three or four doubles: The doubles are the parameters,
* a, T_3, T_1, and (optionally) T_2 of the Troe parameterization
*/
virtual void init(const vector_fp& c) {
m_a = c[0];
@ -214,7 +125,9 @@ public:
} else {
m_rt1 = 1.0/c[2];
}
m_t2 = c[3];
if (c.size() == 4) {
m_t2 = c[3];
}
}
//! Update the temperature parameters in the representation
@ -224,9 +137,10 @@ public:
* 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);
doublereal Fcent = (1.0 - m_a) * exp(-T*m_rt3) + m_a * exp(-T*m_rt1);
if (m_t2) {
Fcent += exp(- m_t2 / T);
}
*work = log10(std::max(Fcent, SmallNumber));
}

3
include/cantera/kinetics/reaction_defs.h
View file

@ -132,8 +132,7 @@ const int CHEBYSHEV_REACTION_RATECOEFF_TYPE = 8;
*/
//@{
const int SIMPLE_FALLOFF = 100;
const int TROE3_FALLOFF = 110;
const int TROE4_FALLOFF = 111;
const int TROE_FALLOFF = 110;
const int SRI3_FALLOFF = 112;
const int SRI5_FALLOFF = 113;
//@}

7
src/kinetics/FalloffFactory.cpp
View file

@ -19,11 +19,8 @@ Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
case SIMPLE_FALLOFF:
f = new Falloff();
break;
case TROE3_FALLOFF:
f = new Troe3();
break;
case TROE4_FALLOFF:
f = new Troe4();
case TROE_FALLOFF:
f = new Troe();
break;
case SRI3_FALLOFF:
f = new SRI3();

6
src/kinetics/importKinetics.cpp
View file

@ -663,10 +663,8 @@ static void getFalloff(const XML_Node& f, ReactionData& rdata)
c.push_back(fpValue(p[n]));
}
if (type == "Troe") {
if (np == 4) {
rdata.falloffType = TROE4_FALLOFF;
} else if (np == 3) {
rdata.falloffType = TROE3_FALLOFF;
if (np == 3 || np == 4) {
rdata.falloffType = TROE_FALLOFF;
} else {
throw CanteraError("getFalloff()", "Troe parameterization is specified by number of parameters, "
+ int2str(np) + ", is not equal to 3 or 4");