Kooij rate equation. More...

#include <kinetics_type.h>

Inheritance diagram for Antioch::KooijRate< CoeffType >:

Public Member Functions
	KooijRate (const CoeffType Cf=0., const CoeffType eta=0., const CoeffType Ea=0., const CoeffType Tref=1., const CoeffType rscale=Constants::R_universal< CoeffType >())

	~KooijRate ()

void	set_Cf (const CoeffType Cf)

void	set_eta (const CoeffType eta)

void	set_Ea (const CoeffType Ea)
	set _raw_Ea, unit is known (cal.mol-1, J.mol-1, whatever), _Ea is computed More...

void	reset_Ea (const CoeffType Ea)
	set _Ea, unit is K, _raw_Ea is computed More...

void	set_Tref (const CoeffType Tref)

void	set_rscale (const CoeffType scale)

void	set_parameter (KineticsModel::Parameters parameter, CoeffType new_value)
	set one parameter, characterized by enum More...

CoeffType	get_parameter (KineticsModel::Parameters parameter) const
	get one parameter, characterized by enum More...

template<typename VectorCoeffType >
void	set_parameter (KineticsModel::Parameters parameter, VectorCoeffType new_value)
	for compatibility purpose with photochemistry (particle flux reactions) More...

template<typename VectorCoeffType >
void	reset_coefs (const VectorCoeffType &coefficients)
	reset the coeffs More...

CoeffType	Cf () const

CoeffType	eta () const

CoeffType	Ea () const

CoeffType	Ea_K () const

CoeffType	Tref () const

CoeffType	rscale () const

template<typename StateType >
	rate (const StateType &T) const ANTIOCH_AUTOFUNC(StateType

_Cf *	ant_exp (_eta *ant_log(T)-_Ea/T))) template< typename StateType > operator()(const StateType &T) const template< typename StateType > derivative(const StateType &T) const ANTIOCH_AUTOFUNC(StateType

template<typename StateType , typename VectorStateType >
	rate (const KineticsConditions< StateType, VectorStateType > &T) const ANTIOCH_AUTOFUNC(StateType

_Cf *	ant_exp (_eta *T.temp_cache().lnT-_Ea/T.T())) template< typename StateType

_Cf VectorStateType	operator() (const KineticsConditions< StateType, VectorStateType > &T) const template< typename StateType

_Cf VectorStateType VectorStateType	derivative (const KineticsConditions< StateType, VectorStateType > &T) const ANTIOCH_AUTOFUNC(StateType

const std::string	numeric () const
	print equation More...

KineticsModel::KineticsModel	type () const

StateType	operator() (const StateType &temp) const

StateType	derivative (const StateType &conditions) const

CoeffType	get_parameter (KineticsModel::Parameters parameter, int l) const
	get one parameter, characterized by enum, for vectorized parameter More...

void	compute_rate_and_derivative (const KineticsConditions< StateType, VectorStateType > &conditions, StateType &rate, StateType &drate_dT) const

void	compute_rate_and_derivative (const StateType &temp, StateType &rate, StateType &drate_dT) const

void	set_index (unsigned int nr)

void	print (std::ostream &os=std::cout) const
	Formatted print, by default to `std::cout`. More...

Public Attributes
_Cf(*	this )(T)/T *(_eta+_Ea/T)) template< typename StateType > void rate_and_derivative(const StateType &T
	Simultaneously evaluate the rate and its derivative at `T`. More...

_Cf(*) StateType	rate )

_Cf(*) StateType StateType &drate_d	const )

_Cf VectorStateType VectorStateType(*	this )(T)/T.T()*(_eta+_Ea/T.T())) template< typename StateType
	Simultaneously evaluate the rate and its derivative at `T`. More...

_Cf VectorStateType VectorStateType(*) VectorStateType voi	rate_and_derivative )(const KineticsConditions< StateType, VectorStateType > &T, StateType &rate, StateType &drate_dT) const

Private Member Functions
void	compute_cf ()

Private Attributes
CoeffType	_raw_Cf

CoeffType	_Cf

CoeffType	_eta

CoeffType	_raw_Ea

CoeffType	_Ea

CoeffType	_Tref

CoeffType	_rscale

Detailed Description

template<typename CoeffType = double>
class Antioch::KooijRate< CoeffType >

Kooij rate equation.

The Kooij kinetics model is of the form:

$\alpha(T) = A \left(\frac{T}{\mathrm{T_\text{ref}}}\right)^\beta \exp\left(-\frac{E_a}{\mathrm{R}T}\right)$

thus

$\frac{\partial\alpha(T)}{\partial T} = \alpha(T) \left(\frac{\beta}{T} + \frac{E_a}{\mathrm{R}T^2}\right)$

Internally, we use the reduced pre-exponential parameter $a = \frac{A}{\mathrm{T_\text{ref}}^\beta}$ and the reduced activation energy $e = \frac{E_a}{\mathrm{R}}$

Definition at line 59 of file kinetics_type.h.

Constructor & Destructor Documentation

template<typename CoeffType >

Antioch::KooijRate< CoeffType >::KooijRate	(	const CoeffType	Cf = `0.`,
		const CoeffType	eta = `0.`,
		const CoeffType	Ea = `0.`,
		const CoeffType	Tref = `1.`,
		const CoeffType	rscale = `Constants::R_universal<CoeffType>()`
	)

Definition at line 175 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_rscale, and Antioch::KooijRate< CoeffType >::compute_cf().

     : KineticsType<CoeffType>(KineticsModel::KOOIJ),
       _raw_Cf(Cf),
       _eta(eta),
       _raw_Ea(Ea),
       _Tref(Tref),
       _rscale(rscale)
   {
 
     _Ea = _raw_Ea / _rscale;
     this->compute_cf();
 
     return;
   }

template<typename CoeffType >

Antioch::KooijRate< CoeffType >::~KooijRate ( )

Definition at line 191 of file kooij_rate.h.

   {
     return;
   }

Member Function Documentation

template<typename CoeffType = double>

_Cf* Antioch::KooijRate< CoeffType >::ant_exp ( _eta *ant_log(T)-_Ea/ T ) const

Returns: the rate evaluated at T.; the derivative with respect to temperature evaluated at T.

template<typename CoeffType = double>

_Cf* Antioch::KooijRate< CoeffType >::ant_exp ( _eta *T. temp_cache).lnT-_Ea/T.T( )

Returns: the rate evaluated at T.

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::Cf ( ) const

inline

Definition at line 366 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_Cf.

Referenced by Antioch::KooijRate< CoeffType >::get_parameter(), and Antioch::KooijRate< CoeffType >::set_Cf().

367 { return _Cf; }

Antioch::KooijRate::_Cf

CoeffType _Cf

Definition: kooij_rate.h:65

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::compute_cf ( )

inlineprivate

Definition at line 422 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::KooijRate(), Antioch::KooijRate< CoeffType >::set_Cf(), Antioch::KooijRate< CoeffType >::set_eta(), and Antioch::KooijRate< CoeffType >::set_Tref().

   {
     _Cf = _raw_Cf * ant_pow(KineticsModel::Tref<CoeffType>()/_Tref,_eta);
     return;
   }

void Antioch::KineticsType< CoeffType, VectorCoeffType >::compute_rate_and_derivative	(	const KineticsConditions< StateType, VectorStateType > &	conditions,
		StateType &	rate,
		StateType &	drate_dT
	)		const

inherited

void Antioch::KineticsType< CoeffType, VectorCoeffType >::compute_rate_and_derivative	(	const StateType &	temp,
		StateType &	rate,
		StateType &	drate_dT
	)		const

inherited

StateType Antioch::KineticsType< CoeffType, VectorCoeffType >::derivative ( const StateType & conditions ) const

inherited

template<typename CoeffType = double>

_Cf VectorStateType VectorStateType Antioch::KooijRate< CoeffType >::derivative ( const KineticsConditions< StateType, VectorStateType > & T ) const

Referenced by test_values(), and vectester().

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::Ea ( ) const

inline

Definition at line 376 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_raw_Ea.

Referenced by Antioch::KooijRate< CoeffType >::get_parameter(), Antioch::KooijRate< CoeffType >::reset_Ea(), and Antioch::KooijRate< CoeffType >::set_Ea().

377 { return _raw_Ea; }

Antioch::KooijRate::_raw_Ea

CoeffType _raw_Ea

Definition: kooij_rate.h:67

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::Ea_K ( ) const

inline

Definition at line 381 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_Ea.

382 { return _Ea; }

Antioch::KooijRate::_Ea

CoeffType _Ea

Definition: kooij_rate.h:68

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::eta ( ) const

inline

Definition at line 371 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_eta.

Referenced by Antioch::KooijRate< CoeffType >::get_parameter(), and Antioch::KooijRate< CoeffType >::set_eta().

372 { return _eta; }

Antioch::KooijRate::_eta

CoeffType _eta

Definition: kooij_rate.h:66

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::get_parameter ( KineticsModel::Parameters parameter ) const

inline

get one parameter, characterized by enum

Definition at line 325 of file kooij_rate.h.

References Antioch::KineticsModel::A, antioch_error, Antioch::KineticsModel::B, Antioch::KooijRate< CoeffType >::Cf(), Antioch::KineticsModel::E, Antioch::KooijRate< CoeffType >::Ea(), Antioch::KooijRate< CoeffType >::eta(), Antioch::KineticsModel::R_SCALE, Antioch::KooijRate< CoeffType >::rscale(), Antioch::KineticsModel::T_REF, and Antioch::KooijRate< CoeffType >::Tref().

   {
     switch(parameter)
     {
        case KineticsModel::Parameters::R_SCALE:
        {
           return this->rscale();
        }
         break;
        case KineticsModel::Parameters::T_REF:
        {
          return this->Tref();
        }
         break;
        case KineticsModel::Parameters::A:
        {
          return this->Cf();
        }
         break;
        case KineticsModel::Parameters::B:
        {
          return this->eta();
        }
         break;
        case KineticsModel::Parameters::E:
        {
          return this->Ea();
        }
         break;
        default:
        {
          antioch_error();
        }
         break;
     }
 
     return 0;
   }

CoeffType Antioch::KineticsType< CoeffType, VectorCoeffType >::get_parameter	(	KineticsModel::Parameters	parameter,
		int	l
	)		const

inherited

get one parameter, characterized by enum, for vectorized parameter

template<typename CoeffType >

const std::string Antioch::KooijRate< CoeffType >::numeric ( ) const

virtual

print equation

Implements Antioch::KineticsType< CoeffType >.

Definition at line 197 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_eta, and Antioch::KooijRate< CoeffType >::_raw_Cf.

   {
     std::stringstream os;
     os << _raw_Cf;
     if (_eta != 0.) os << "*(T/" << _Tref << ")^" << _eta;
     os << "*exp(-" << _raw_Ea << "/(R*T))";
 
     return os.str();
   }

StateType Antioch::KineticsType< CoeffType, VectorCoeffType >::operator() ( const StateType & temp ) const

inherited

template<typename CoeffType = double>

_Cf VectorStateType Antioch::KooijRate< CoeffType >::operator() ( const KineticsConditions< StateType, VectorStateType > & T ) const

Returns: the derivative with respect to temperature evaluated at T.

void Antioch::KineticsType< CoeffType, VectorCoeffType >::print ( std::ostream & os = std::cout ) const

inherited

Formatted print, by default to std::cout.

template<typename CoeffType = double>

template<typename StateType >

Antioch::KooijRate< CoeffType >::rate ( const StateType & T ) const

Returns: the rate evaluated at T.

template<typename CoeffType = double>

template<typename StateType , typename VectorStateType >

Antioch::KooijRate< CoeffType >::rate ( const KineticsConditions< StateType, VectorStateType > & T ) const

Returns: the rate evaluated at T.

template<typename CoeffType >

template<typename VectorCoeffType >

void Antioch::KooijRate< CoeffType >::reset_coefs ( const VectorCoeffType & coefficients )

inline

reset the coeffs

Two ways of modifying your rate:

you change totally the rate, thus you require exactly five parameters, the order assumed is Cf, eta, Ea, Tref, rscale
you just change the value, thus Tref and rscale are not modified. You require exactly three parameters, the order assumed is Cf, eta, Ea

Definition at line 267 of file kooij_rate.h.

References antioch_assert_greater, antioch_assert_less, antioch_assert_not_equal_to, Antioch::KooijRate< CoeffType >::set_Cf(), Antioch::KooijRate< CoeffType >::set_Ea(), Antioch::KooijRate< CoeffType >::set_eta(), Antioch::KooijRate< CoeffType >::set_rscale(), and Antioch::KooijRate< CoeffType >::set_Tref().

Referenced by tester().

   {
        // 3 or 5
      antioch_assert_greater(coefficients.size(),2);
      antioch_assert_less(coefficients.size(),6);
      antioch_assert_not_equal_to(coefficients.size(),4);
 
      if(coefficients.size() == 5)
      {
         this->set_rscale(coefficients[4]);
         this->set_Tref(coefficients[3]);
      }
      this->set_Cf(coefficients[0]);
      this->set_eta(coefficients[1]);
      this->set_Ea(coefficients[2]);
   }

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::reset_Ea ( const CoeffType Ea )

inline

set _Ea, unit is K, _raw_Ea is computed

Definition at line 248 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_rscale, and Antioch::KooijRate< CoeffType >::Ea().

Referenced by Antioch::KooijRate< CoeffType >::set_parameter().

   {
     _Ea = Ea;
     _raw_Ea = _Ea * _rscale;
     return;
   }

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::rscale ( ) const

inline

Definition at line 391 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_rscale.

Referenced by Antioch::KooijRate< CoeffType >::get_parameter(), and Antioch::KooijRate< CoeffType >::set_rscale().

392 { return _rscale; }

Antioch::KooijRate::_rscale

CoeffType _rscale

Definition: kooij_rate.h:70

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::set_Cf ( const CoeffType Cf )

inline

Definition at line 210 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::Cf(), and Antioch::KooijRate< CoeffType >::compute_cf().

Referenced by Antioch::KooijRate< CoeffType >::reset_coefs(), Antioch::KooijRate< CoeffType >::set_parameter(), and tester().

   {
     _raw_Cf = Cf;
     this->compute_cf();
 
     return;
   }

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::set_Ea ( const CoeffType Ea )

inline

set _raw_Ea, unit is known (cal.mol-1, J.mol-1, whatever), _Ea is computed

Definition at line 239 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_rscale, and Antioch::KooijRate< CoeffType >::Ea().

Referenced by Antioch::KooijRate< CoeffType >::reset_coefs(), and tester().

   {
     _raw_Ea = Ea;
     _Ea = _raw_Ea / _rscale;
     return;
   }

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::set_eta ( const CoeffType eta )

inline

Definition at line 230 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::compute_cf(), and Antioch::KooijRate< CoeffType >::eta().

Referenced by Antioch::KooijRate< CoeffType >::reset_coefs(), Antioch::KooijRate< CoeffType >::set_parameter(), and tester().

   {
     _eta = eta;
     this->compute_cf();
     return;
   }

void Antioch::KineticsType< CoeffType, VectorCoeffType >::set_index ( unsigned int nr )

inherited

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::set_parameter	(	KineticsModel::Parameters	parameter,
		CoeffType	new_value
	)

inline

set one parameter, characterized by enum

Definition at line 286 of file kooij_rate.h.

References Antioch::KineticsModel::A, antioch_error, Antioch::KineticsModel::B, Antioch::KineticsModel::E, Antioch::KineticsModel::R_SCALE, Antioch::KooijRate< CoeffType >::reset_Ea(), Antioch::KooijRate< CoeffType >::set_Cf(), Antioch::KooijRate< CoeffType >::set_eta(), Antioch::KooijRate< CoeffType >::set_rscale(), Antioch::KooijRate< CoeffType >::set_Tref(), and Antioch::KineticsModel::T_REF.

   {
     switch(parameter)
     {
        case KineticsModel::Parameters::R_SCALE:
        {
           this->set_rscale(new_value);
        }
         break;
        case KineticsModel::Parameters::T_REF:
        {
          this->set_Tref(new_value);
        }
         break;
        case KineticsModel::Parameters::A:
        {
         this->set_Cf(new_value);
        }
         break;
        case KineticsModel::Parameters::B:
        {
         this->set_eta(new_value);
        }
         break;
        case KineticsModel::Parameters::E:
        {
         this->reset_Ea(new_value);
        }
         break;
        default:
        {
          antioch_error();
        }
         break;
     }
   }

template<typename CoeffType = double>

template<typename VectorCoeffType >

void Antioch::KooijRate< CoeffType >::set_parameter	(	KineticsModel::Parameters	parameter,
		VectorCoeffType	new_value
	)

inline

for compatibility purpose with photochemistry (particle flux reactions)

Definition at line 97 of file kooij_rate.h.

References antioch_error.

97 {antioch_error();}

antioch_error

#define antioch_error()

Definition: antioch_asserts.h:104

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::set_rscale ( const CoeffType scale )

inline

Definition at line 257 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_rscale, and Antioch::KooijRate< CoeffType >::rscale().

Referenced by Antioch::KooijRate< CoeffType >::reset_coefs(), Antioch::KooijRate< CoeffType >::set_parameter(), and tester().

   {
     _rscale = rscale;
     _Ea = _raw_Ea / _rscale;
     return;
   }

template<typename CoeffType >

void Antioch::KooijRate< CoeffType >::set_Tref ( const CoeffType Tref )

inline

Definition at line 220 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::compute_cf(), and Antioch::KooijRate< CoeffType >::Tref().

Referenced by Antioch::KooijRate< CoeffType >::reset_coefs(), Antioch::KooijRate< CoeffType >::set_parameter(), and tester().

   {
     _Tref = Tref;
     this->compute_cf();
 
     return;
   }

template<typename CoeffType >

CoeffType Antioch::KooijRate< CoeffType >::Tref ( ) const

inline

Definition at line 386 of file kooij_rate.h.

References Antioch::KooijRate< CoeffType >::_Tref.

Referenced by Antioch::KooijRate< CoeffType >::get_parameter(), and Antioch::KooijRate< CoeffType >::set_Tref().

387 { return _Tref; }

Antioch::KooijRate::_Tref

CoeffType _Tref

Definition: kooij_rate.h:69

KineticsModel::KineticsModel Antioch::KineticsType< CoeffType, VectorCoeffType >::type ( ) const

inherited

Member Data Documentation

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_Cf

private

Definition at line 65 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::Cf().

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_Ea

private

Definition at line 68 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::Ea_K().

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_eta

private

Definition at line 66 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::eta(), and Antioch::KooijRate< CoeffType >::numeric().

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_raw_Cf

private

Definition at line 64 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::numeric().

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_raw_Ea

private

Definition at line 67 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::Ea().

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_rscale

private

Definition at line 70 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::KooijRate(), Antioch::KooijRate< CoeffType >::reset_Ea(), Antioch::KooijRate< CoeffType >::rscale(), Antioch::KooijRate< CoeffType >::set_Ea(), and Antioch::KooijRate< CoeffType >::set_rscale().

template<typename CoeffType = double>

CoeffType Antioch::KooijRate< CoeffType >::_Tref

private

Definition at line 69 of file kooij_rate.h.

Referenced by Antioch::KooijRate< CoeffType >::Tref().

template<typename CoeffType = double>

_Cf(*) StateType StateType& drate_d Antioch::KooijRate< CoeffType >::const)

Definition at line 139 of file kooij_rate.h.

template<typename CoeffType = double>

_Cf(*) StateType Antioch::KooijRate< CoeffType >::rate)

Definition at line 139 of file kooij_rate.h.

template<typename CoeffType = double>

void Antioch::KooijRate< CoeffType >::rate_and_derivative

inline

Definition at line 163 of file kooij_rate.h.

Referenced by test_values(), and vectester().

template<typename CoeffType = double>

_Cf(* Antioch::KooijRate< CoeffType >::this)(T)/T *(_eta+_Ea/T))template< typename StateType > void rate_and_derivative(const StateType &T

Simultaneously evaluate the rate and its derivative at T.

Definition at line 135 of file kooij_rate.h.

template<typename CoeffType = double>

_Cf VectorStateType VectorStateType(* Antioch::KooijRate< CoeffType >::this)(T)/T.T()*(_eta+_Ea/T.T()))template< typename StateType

Simultaneously evaluate the rate and its derivative at T.

Definition at line 159 of file kooij_rate.h.

The documentation for this class was generated from the following files:

src/kinetics/include/antioch/kinetics_type.h
src/kinetics/include/antioch/kooij_rate.h

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

template<typename CoeffType = double> class Antioch::KooijRate< CoeffType >

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation

template<typename CoeffType = double>
class Antioch::KooijRate< CoeffType >