doxygen update
This commit is contained in:
Harry Moffat
parent
1d4480db10
commit
cf40d8b861
1 changed files with 340 additions and 40 deletions
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@ -30,15 +30,38 @@ namespace Cantera {
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//! The 3-parameter Troe falloff parameterization.
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/*!
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* This parameterization is
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* defined by
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* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[
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* k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F
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* \f]
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* where
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* \f[
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* P_r = \frac{k_0 [M]}{k_{\infty}}
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* \f]
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*
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* This parameterization is defined by
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* \f[
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* F = F_{cent}^{1/(1 + f_1^2)}
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* \f]
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* where
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* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) \f]
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* \f[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14
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* (\log_{10} P_r + C)\right) \f]
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* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
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* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
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* \f[
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* F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1)
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* \f]
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*
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* \f[
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* f_1 = (\log_{10} P_r + C) / \left(N - 0.14
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* (\log_{10} P_r + C)\right)
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* \f]
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*
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* \f[
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* C = -0.4 - 0.67 \log_{10} F_{cent}
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* \f]
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*
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* \f[
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* N = 0.75 - 1.27 \log_{10} F_{cent}
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* \f]
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*
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* There are a few requirements for the parameters
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*
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@ -53,10 +76,10 @@ namespace Cantera {
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class Troe3 : public Falloff {
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public:
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/// Default constructor.
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//! Default constructor.
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Troe3() : m_a (0.0), m_rt3 (0.0), m_rt1 (0.0) {}
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// Destructor. Does nothing.
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//! Destructor. Does nothing.
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virtual ~Troe3() {}
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/**
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@ -87,12 +110,26 @@ namespace Cantera {
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}
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of one
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, workPtr work) const {
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doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3 )
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+ m_a * exp(- T * m_rt1 );
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*work = log10( fmaxx( Fcent, SmallNumber ) );
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}
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//! Function that returns <I>F</I>
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/*!
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* @param pr Value of the reduced pressure for this reaction
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* @param work Pointer to the previously saved work space
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*/
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virtual doublereal F(doublereal pr, const_workPtr work) const {
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doublereal lpr,f1,lgf, cc, nn;
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lpr = log10( fmaxx(pr,SmallNumber) );
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@ -103,28 +140,66 @@ namespace Cantera {
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return pow(10.0, lgf );
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}
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//! Utility function that returns the size of the workspace
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virtual size_t workSize() { return 1; }
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protected:
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doublereal m_a, m_rt3, m_rt1;
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//! parameter a in the 4-parameter Troe falloff function
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/*!
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* This is unitless
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*/
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doublereal m_a;
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private:
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//! parameter 1/T_3 in the 4-parameter Troe falloff function
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/*!
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* This has units of Kelvin-1
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*/
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doublereal m_rt3;
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//! parameter 1/T_1 in the 4-parameter Troe falloff function
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/*!
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* This has units of Kelvin-1
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*/
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doublereal m_rt1;
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};
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//! The 4-parameter Troe falloff parameterization.
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[
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* k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F
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* \f]
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* where
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* \f[
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* P_r = \frac{k_0 [M]}{k_{\infty}}
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* \f]
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*
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* This parameterization is defined by
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*
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* \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
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* where
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* \f[ F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T) \f]
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* \f[ f_1 = (\log_{10} P_r + C) / \left(N - 0.14
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* (\log_{10} P_r + C)\right) \f]
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* \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
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* \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
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* \f[
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* F = F_{cent}^{1/(1 + f_1^2)}
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* \f]
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* where
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* \f[
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* F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T_2/T)
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* \f]
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*
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* \f[
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* f_1 = (\log_{10} P_r + C) /
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* \left(N - 0.14 (\log_{10} P_r + C)\right)
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* \f]
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*
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* \f[
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* C = -0.4 - 0.67 \log_{10} F_{cent}
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* \f]
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*
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* \f[
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* N = 0.75 - 1.27 \log_{10} F_{cent}
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* \f]
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*
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*
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* There are a few requirements for the parameters
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@ -141,11 +216,19 @@ namespace Cantera {
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*/
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class Troe4 : public Falloff {
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public:
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//! Constructor
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Troe4() : m_a (0.0), m_rt3 (0.0), m_rt1 (0.0),
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m_t2 (0.0) {}
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//! Destructor
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virtual ~Troe4() {}
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//! Initialization of the object
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/*!
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* @param c Vector of four doubles: The doubles are the parameters,
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* a,, T_3, T_1, and T_2 of the SRI parameterization
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*/
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virtual void init(const vector_fp& c) {
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m_a = c[0];
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if (c[1] <= 0.0) {
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@ -172,8 +255,15 @@ namespace Cantera {
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m_t2 = c[3];
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of one
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, workPtr work) const {
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doublereal Fcent = (1.0 - m_a) * exp(- T * m_rt3 )
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+ m_a * exp(- T * m_rt1 )
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@ -181,6 +271,11 @@ namespace Cantera {
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*work = log10( fmaxx( Fcent, SmallNumber ) );
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}
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//! Function that returns <I>F</I>
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/*!
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* @param pr Value of the reduced pressure for this reaction
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* @param work Pointer to the previously saved work space
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*/
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virtual doublereal F(doublereal pr, const_workPtr work) const {
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doublereal lpr,f1,lgf, cc, nn;
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lpr = log10( fmaxx(pr,SmallNumber) );
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@ -191,21 +286,59 @@ namespace Cantera {
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return pow(10.0, lgf );
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}
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//! Utility function that returns the size of the workspace
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virtual size_t workSize() { return 1; }
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protected:
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doublereal m_a, m_rt3, m_rt1;
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doublereal m_t2;
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//! parameter a in the 4-parameter Troe falloff function
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/*!
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* This is unitless
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*/
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doublereal m_a;
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private:
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//! parameter 1/T_3 in the 4-parameter Troe falloff function
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/*!
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* This has units of Kelvin-1
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*/
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doublereal m_rt3;
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//! parameter 1/T_1 in the 4-parameter Troe falloff function
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/*!
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* This has units of Kelvin-1
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*/
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doublereal m_rt1;
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//! parameter T_2 in the 4-parameter Troe falloff function
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/*!
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* This has units of Kelvin
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*/
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doublereal m_t2;
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};
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/**
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* The 3-parameter SRI falloff function.
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//! The 3-parameter SRI falloff function for <I>F</I>
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[
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* k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F
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* \f]
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* where
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* \f[
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* P_r = \frac{k_0 [M]}{k_{\infty}}
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* \f]
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*
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* m_c is required to greater than or equal to zero. If it is zero,
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* \f[
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* F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n
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* \f]
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* where
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* \f[
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* n = \frac{1.0}{1.0 + {\log_{10} P_r}^2}
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* \f]
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*
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* \f$ c \f$ s required to greater than or equal to zero. If it is zero,
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* then the corresponding term is set to zero.
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*
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* @ingroup falloffGroup
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@ -214,21 +347,42 @@ namespace Cantera {
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public:
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//! Constructor
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SRI3() {}
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//! Destructor
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virtual ~SRI3() {}
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//! Initialization of the object
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/*!
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* @param c Vector of three doubles: The doubles are the parameters,
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* a, b, and c of the SRI parameterization
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*/
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virtual void init(const vector_fp& c) {
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m_a = c[0];
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m_b = c[1];
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m_c = c[2];
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of one
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, workPtr work) const {
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*work = m_a * exp( - m_b / T);
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if (m_c != 0.0) *work += exp( - T/m_c );
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}
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//! Function that returns <I>F</I>
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/*!
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* @param pr Value of the reduced pressure for this reaction
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* @param work Pointer to the previously saved work space
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*/
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virtual doublereal F(doublereal pr, const_workPtr work) const {
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doublereal lpr = log10( fmaxx(pr,SmallNumber) );
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doublereal xx = 1.0/(1.0 + lpr*lpr);
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@ -236,19 +390,55 @@ namespace Cantera {
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return ff;
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}
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//! Utility function that returns the size of the workspace
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virtual size_t workSize() { return 1; }
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protected:
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doublereal m_a, m_b, m_c;
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private:
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//! parameter a in the 3-parameter SRI falloff function
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/*!
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* This is unitless
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*/
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doublereal m_a;
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//! parameter b in the 3-parameter SRI falloff function
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/*!
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* This has units of Kelvin
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*/
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doublereal m_b;
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//! parameter c in the 3-parameter SRI falloff function
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/*!
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* This has units of Kelvin
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*/
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doublereal m_c;
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};
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/**
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* The 5-parameter SRI falloff function.
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//! The 5-parameter SRI falloff function.
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/*!
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[
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* k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F
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* \f]
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* where
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* \f[
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* P_r = \frac{k_0 [M]}{k_{\infty}}
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* \f]
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*
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* \f[
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* F = {\left( a \; exp(\frac{-b}{T}) + exp(\frac{-T}{c})\right)}^n
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* \; d \; exp(\frac{-e}{T})
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* \f]
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* where
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* \f[
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* n = \frac{1.0}{1.0 + {\log_{10} P_r}^2}
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* \f]
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*
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* \f$ c \f$ s required to greater than or equal to zero. If it is zero,
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* then the corresponding term is set to zero.
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*
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* m_c is required to greater than or equal to zero. If it is zero,
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* then the corresponding term is set to zero.
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@ -260,8 +450,18 @@ namespace Cantera {
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class SRI5 : public Falloff {
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public:
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//! Constructor
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SRI5() {}
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//! Destructor
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virtual ~SRI5() {}
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//! Initialization of the object
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/*!
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* @param c Vector of five doubles: The doubles are the parameters,
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* a, b, c, d, and e of the SRI parameterization
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*/
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virtual void init(const vector_fp& c) {
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m_a = c[0];
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m_b = c[1];
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@ -270,32 +470,105 @@ namespace Cantera {
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m_e = c[4];
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}
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//! Update the temperature parameters in the representation
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/*!
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* The workspace has a length of two
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*
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* @param T Temperature (Kelvin)
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* @param work Vector of working space representing
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* the temperature dependent part of the
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* parameterization.
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*/
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virtual void updateTemp(doublereal T, workPtr work) const {
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*work = m_a * exp( - m_b / T);
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if (m_c != 0.0) *work += exp( - T/m_c );
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work[1] = m_d * pow(T,m_e);
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}
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//! Function that returns <I>F</I>
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/*!
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* @param pr Value of the reduced pressure for this reaction
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* @param work Pointer to the previously saved work space
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*/
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virtual doublereal F(doublereal pr, const_workPtr work) const {
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doublereal lpr = log10( fmaxx(pr,SmallNumber) );
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doublereal xx = 1.0/(1.0 + lpr*lpr);
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return pow( *work, xx) * work[1];
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}
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//! Utility function that returns the size of the workspace
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virtual size_t workSize() { return 2; }
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protected:
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doublereal m_a, m_b, m_c;
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doublereal m_d, m_e;
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//! parameter a in the 5-parameter SRI falloff function
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/*!
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* This is unitless
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*/
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doublereal m_a;
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private:
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//! parameter b in the 5-parameter SRI falloff function
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/*!
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* This has units of Kelvin
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*/
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doublereal m_b;
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//! parameter c in the 5-parameter SRI falloff function
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/*!
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* This has units of Kelvin
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*/
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doublereal m_c;
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//! parameter d in the 5-parameter SRI falloff function
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/*!
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* This is unitless
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*/
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doublereal m_d;
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//! parameter d in the 5-parameter SRI falloff function
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/*!
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* This is unitless
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*/
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doublereal m_e;
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};
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//! Wang-Frenklach falloff function.
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/*!
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*
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* The falloff function defines the value of \f$ F \f$ in the following
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* rate expression
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*
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* \f[
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* k = k_{\infty} \left( \frac{P_r}{1 + P_r} \right) F
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* \f]
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* where
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* \f[
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* P_r = \frac{k_0 [M]}{k_{\infty}}
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* \f]
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*
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* \f[
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* F = 10.0^{Flog}
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* \f]
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* where
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* \f[
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* Flog = \frac{\log_{10} F_{cent}}{\exp{(\frac{\log_{10} P_r - \alpha}{\sigma})^2}}
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* \f]
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* where
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*
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* \f[
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* F_{cent} = (1 - A)\exp(-T/T_3) + A \exp(-T/T_1) + \exp(-T/T_2)
|
||||
* \f]
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||||
*
|
||||
* \f[
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||||
* \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).
|
||||
|
|
@ -316,6 +589,9 @@ namespace Cantera {
|
|||
//! Initialization routine
|
||||
/*!
|
||||
* @param c Vector of 10 doubles
|
||||
* with the following ordering:
|
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* a, T_1, T_2, T_3, alpha0, alpha1, alpha2
|
||||
* sigma0, sigma1, sigma2
|
||||
*/
|
||||
virtual void init(const vector_fp& c) {
|
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m_a = c[0];
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|
|
@ -329,7 +605,16 @@ namespace Cantera {
|
|||
m_sigma1 = c[8];
|
||||
m_sigma2 = c[9];
|
||||
}
|
||||
|
||||
|
||||
//! Update the temperature parameters in the representation
|
||||
/*!
|
||||
* The workspace has a length of three
|
||||
*
|
||||
* @param T Temperature (Kelvin)
|
||||
* @param work Vector of working space representing
|
||||
* the temperature dependent part of the
|
||||
* parameterization.
|
||||
*/
|
||||
virtual void updateTemp(doublereal T, workPtr work) const {
|
||||
work[0] = m_alpha0 + (m_alpha1 + m_alpha2*T)*T; // alpha
|
||||
work[1] = m_sigma0 + (m_sigma1 + m_sigma2*T)*T; // sigma
|
||||
|
|
@ -338,6 +623,11 @@ namespace Cantera {
|
|||
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_workPtr work) const {
|
||||
doublereal lpr = log10( fmaxx(pr, SmallNumber) );
|
||||
doublereal x = (lpr - work[0])/work[1];
|
||||
|
|
@ -345,6 +635,7 @@ namespace Cantera {
|
|||
return pow( 10.0, flog);
|
||||
}
|
||||
|
||||
//! Utility function that returns the size of the workspace
|
||||
virtual size_t workSize() { return 3; }
|
||||
|
||||
protected:
|
||||
|
|
@ -413,7 +704,16 @@ namespace Cantera {
|
|||
|
||||
};
|
||||
|
||||
|
||||
// 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;
|
||||
switch(type) {
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue