research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Kinetics] Merge SRI5 and SRI3 implementations

Browse source
This commit is contained in:
Ray Speth 2014-10-30 21:10:12 +00:00
parent 9c008a753b
commit 06732a6581
4 changed files with 24 additions and 105 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

104
include/cantera/kinetics/Falloff.h
View file

@ -172,80 +172,7 @@ protected:
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
/*!
* @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 {
*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. Dimensionless.
doublereal m_a;
//! parameter b in the 3-parameter SRI falloff function. [K]
doublereal m_b;
//! parameter c in the 3-parameter SRI falloff function. [K]
doublereal m_c;
};
//! The 5-parameter SRI falloff function.
//! The SRI falloff function
/*!
* The falloff function defines the value of \f$ F \f$ in the following
* rate expression
@ -266,31 +193,38 @@ protected:
*
* @ingroup falloffGroup
*/
class SRI5 : public Falloff
class SRI : 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) {}
SRI() : 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
* @param c Vector of three or five doubles: The doubles are the parameters,
* a, b, c, d (optional; default 1.0), and e (optional; default
* 0.0) of the SRI parameterization
*/
virtual void init(const vector_fp& c) {
if (c[2] < 0.0) {
throw CanteraError("SRI5::init()",
throw CanteraError("SRI::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];
if (c.size() == 5) {
if (c[3] < 0.0) {
throw CanteraError("SRI::init()",
"m_d parameter is less than zero: " + fp2str(c[3]));
}
m_d = c[3];
m_e = c[4];
} else {
m_d = 1.0;
m_e = 0.0;
}
}
//! Update the temperature parameters in the representation

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

@ -133,8 +133,7 @@ const int CHEBYSHEV_REACTION_RATECOEFF_TYPE = 8;
//@{
const int SIMPLE_FALLOFF = 100;
const int TROE_FALLOFF = 110;
const int SRI3_FALLOFF = 112;
const int SRI5_FALLOFF = 113;
const int SRI_FALLOFF = 112;
//@}
}

7
src/kinetics/FalloffFactory.cpp
View file

@ -22,11 +22,8 @@ Falloff* FalloffFactory::newFalloff(int type, const vector_fp& c)
case TROE_FALLOFF:
f = new Troe();
break;
case SRI3_FALLOFF:
f = new SRI3();
break;
case SRI5_FALLOFF:
f = new SRI5();
case SRI_FALLOFF:
f = new SRI();
break;
default:
return 0;

15
src/kinetics/importKinetics.cpp
View file

@ -670,19 +670,8 @@ static void getFalloff(const XML_Node& f, ReactionData& rdata)
+ int2str(np) + ", is not equal to 3 or 4");
}
} else if (type == "SRI") {
if (np == 5) {
rdata.falloffType = SRI5_FALLOFF;
if (c[2] < 0.0) {
throw CanteraError("getFalloff()", "SRI5 m_c parameter is less than zero: " + fp2str(c[2]));
}
if (c[3] < 0.0) {
throw CanteraError("getFalloff()", "SRI5 m_d parameter is less than zero: " + fp2str(c[3]));
}
} else if (np == 3) {
rdata.falloffType = SRI3_FALLOFF;
if (c[2] < 0.0) {
throw CanteraError("getFalloff()", "SRI3 m_c parameter is less than zero: " + fp2str(c[2]));
}
if (np == 3 || np == 5) {
rdata.falloffType = SRI_FALLOFF;
} else {
throw CanteraError("getFalloff()", "SRI parameterization is specified by number of parameters, "
+ int2str(np) + ", is not equal to 3 or 5");