Base class for falloff processes. More...

#include <falloff_reaction.h>

Inheritance diagram for Antioch::FalloffReaction< CoeffType, FalloffType >:

Public Member Functions
	FalloffReaction (const unsigned int n_species, const std::string &equation, const bool &reversible=true, const ReactionType::ReactionType &falloffType=ReactionType::LINDEMANN_FALLOFF, const KineticsModel::KineticsModel kin=KineticsModel::KOOIJ)
	Construct a single reaction mechanism. More...

virtual	~FalloffReaction ()

template<typename StateType , typename VectorStateType >
StateType	compute_forward_rate_coefficient (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions) const

template<typename StateType , typename VectorStateType >
void	compute_forward_rate_coefficient_and_derivatives (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions, StateType &kfwd, StateType &dkfwd_dT, VectorStateType &dkfkwd_dX) const

const FalloffType &	F () const
	Return const reference to the falloff object. More...

FalloffType &	F ()
	Return writeable reference to the falloff object. More...

unsigned int	n_species () const

const std::string &	equation () const

const std::string &	id () const

void	set_id (const std::string &id)
	set the reaction id. More...

ReactionType::ReactionType	type () const
	Type of reaction. More...

void	set_type (const ReactionType::ReactionType type)
	Set the type of reaction. More...

void	set_reversibility (const bool reversible)
	Set the reversibility of reaction. More...

KineticsModel::KineticsModel	kinetics_model () const
	Model of kinetics. More...

void	set_kinetics_model (const KineticsModel::KineticsModel kin)
	Set the model of kinetics. More...

bool	initialized () const

void	set_parameter_of_rate (KineticsModel::Parameters parameter, CoeffType new_value, unsigned int n_reaction=0, const std::string &unit="SI")
	reset a parameter from the rate constant More...

void	set_parameter_of_rate (KineticsModel::Parameters parameter, CoeffType new_value, unsigned int n_reaction, int l, const std::string &unit="SI")
	reset a parameter from the rate constant, vector parameters More...

CoeffType	get_parameter_of_rate (KineticsModel::Parameters parameter, unsigned int n_reaction=0, const std::string &unit="SI") const
	get a parameter from the rate constant More...

CoeffType	get_parameter_of_rate (KineticsModel::Parameters parameter, unsigned int n_reaction, const std::string &unit, int l) const
	get a parameter from the rate constant, vectorized version More...

void	set_parameter_of_chemical_process (ReactionType::Parameters parameter, CoeffType new_value, unsigned int species=std::numeric_limits< unsigned int >::max())
	reset a parameter from the chemical process More...

CoeffType	get_parameter_of_chemical_process (ReactionType::Parameters parameter, unsigned int species=std::numeric_limits< unsigned int >::max()) const
	get a parameter from the chemical process More...

bool	reversible () const

unsigned int	n_reactants () const

unsigned int	n_products () const

const std::string &	reactant_name (const unsigned int r) const

const std::string &	product_name (const unsigned int p) const

unsigned int	reactant_id (const unsigned int r) const

unsigned int	product_id (const unsigned int p) const

unsigned int	reactant_stoichiometric_coefficient (const unsigned int r) const

unsigned int	product_stoichiometric_coefficient (const unsigned int p) const

CoeffType	reactant_partial_order (const unsigned int r) const

CoeffType	product_partial_order (const unsigned int p) const

void	add_reactant (const std::string &name, const unsigned int r_id, const unsigned int stoichiometric_coeff, const CoeffType partial_order=std::numeric_limits< CoeffType >::infinity())

void	add_product (const std::string &name, const unsigned int p_id, const unsigned int stoichiometric_coeff, const CoeffType partial_order=std::numeric_limits< CoeffType >::infinity())

void	clear_reactant ()

void	clear_product ()

void	set_efficiency (const std::string &, const unsigned int s, const CoeffType efficiency)

CoeffType	get_efficiency (const unsigned int s) const

CoeffType	efficiency (const unsigned int s) const

void	initialize (unsigned int index=0)
	Computes derived quantities. More...

int	gamma () const

StateType	equilibrium_constant (const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const

void	equilibrium_constant_and_derivative (const StateType &T, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R, const VectorStateType &ddT_h_RT_minus_s_R, StateType &keq, StateType &dkeq_dT) const

StateType	compute_forward_rate_coefficient (const VectorStateType &molar_densities, const StateType &temp) const

void	compute_forward_rate_coefficient_and_derivatives (const VectorStateType &molar_densities, const StateType &temp, StateType &kfwd, StateType &dkfwd_dT, VectorStateType &dkfwd_dX) const

StateType	compute_rate_of_progress (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const

StateType	compute_rate_of_progress (const VectorStateType &molar_densities, const StateType &temp, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const

void	compute_rate_of_progress_and_derivatives (const VectorStateType &molar_densities, const ChemicalMixture< CoeffType > &, const KineticsConditions< StateType, VectorStateType > &conditions, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R, const VectorStateType &dh_RT_minus_s_R_dT, StateType &net_reaction_rate, StateType &dnet_rate_dT, VectorStateType &dnet_rate_dX_s) const

void	compute_rate_of_progress_and_derivatives (const VectorStateType &molar_densities, const ChemicalMixture< CoeffType > &chem_mixture, const StateType &temp, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R, const VectorStateType &dh_RT_minus_s_R_dT, StateType &net_reaction_rate, StateType &dnet_rate_dT, VectorStateType &dnet_rate_dX_s) const

const KineticsType< CoeffType, VectorCoeffType > &	forward_rate (unsigned int ir=0) const
	Return const reference to the forward rate object. More...

KineticsType< CoeffType, VectorCoeffType > &	forward_rate (unsigned int ir=0)
	Return writeable reference to the forward rate object. More...

FalloffType &	falloff ()
	Return writeable reference to the falloff object, test type. More...

void	add_forward_rate (KineticsType< CoeffType, VectorCoeffType > *rate)
	Add a forward rate object. More...

void	swap_forward_rates (unsigned int irate, unsigned int jrate)
	Swap two forward rates object. More...

unsigned int	n_rate_constants () const
	Return the number of rate constant objects. More...

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

Protected Attributes
FalloffType	_F

unsigned int	_n_species

std::string	_id

std::string	_equation

std::vector< std::string >	_reactant_names

std::vector< std::string >	_product_names

std::vector< unsigned int >	_reactant_ids

std::vector< unsigned int >	_product_ids

std::vector< unsigned int >	_reactant_stoichiometry

std::vector< unsigned int >	_product_stoichiometry

std::vector< unsigned int >	_species_reactant_stoichiometry

std::vector< unsigned int >	_species_product_stoichiometry

std::vector< CoeffType >	_species_reactant_partial_order

std::vector< CoeffType >	_species_product_partial_order

std::vector< int >	_species_delta_stoichiometry

int	_gamma

bool	_initialized

bool	_reversible

ReactionType::ReactionType	_type

KineticsModel::KineticsModel	_kintype

std::vector< KineticsType < CoeffType, VectorCoeffType > * >	_forward_rate
	The forward reaction rate modified Arrhenius form. More...

std::vector< CoeffType >	_efficiencies
	efficiencies for three body reactions More...

Detailed Description

template<typename CoeffType = double, typename FalloffType = LindemannFalloff<CoeffType>>
class Antioch::FalloffReaction< CoeffType, FalloffType >

Base class for falloff processes.

This class encapsulates a falloff reaction. It performs the common operations. A falloff rate constant is defined by the equation

$k(T,[M]) = \frac{[M] k_0(T)}{1+[M]\frac{k_0(T)}{k_\infty(T)}}\times F$

with

$\begin{split} k_0(T) & = \lim_{[M] \rightarrow 0} k(T,[M])\\ k_\infty(T) & = \lim_{[M] \rightarrow \infty} k(T,[M]) \end{split}$

$k_0$ and $k_\infty$ being respectively the low and high pressure rate constant limits, considered elementary (as pressure in these conditions is constant). Thus

$\begin{split} k_0(T) & = \alpha_0(T) \\ k_\infty(T) & = \alpha_\infty(T) \end{split}$

with $\alpha_{i,\,i=0,\infty}(T)$ any kinetics model (see base class KineticsType), and $[M]$ the mixture concentration (or pressure, it's equivalent, $[M] = \frac{P}{\mathrm{R}T}$ in the ideal gas model). All reactions are assumed to be reversible, the kinetics models are assumed to be the same.

We have:

$\begin{split} \frac{\partial k(T,[M])}{\partial T} & = k(T,[M]) F \left( \frac{\partial k_0(T)}{\partial T}\frac{1}{k_0(T)} - \frac{\partial k_0(T)}{\partial T}\frac{1}{k_0(T) + \frac{k_\infty(T)}{[M]}} + \frac{\partial k_\infty(T)}{\partial T} \frac{k_0(T)}{k_\infty \left(k_0(T) + \frac{k_\infty(T)}{[M]}\right)} \right) + k(T,[M]) \frac{\partial F}{\partial T} \\[10pt] \frac{\partial k(T,[M])}{\partial c_i} & = F \frac{k(T,[M])}{[M] + [M]^2\frac{k_0(T)}{k_\infty(T)}} + k(T,[M]) \frac{\partial F}{\partial c_i} \end{split}$

By default, the falloff is LindemannFalloff and the kinetics model KooijRate.

Todo:: Document the limiting accuracy of the denominator part at the float precision. See the tests for the values, I (Sylvain) propose to make a paragraph in the model doc explaining throughfully this issue.

Definition at line 98 of file falloff_reaction.h.

Constructor & Destructor Documentation

template<typename CoeffType , typename FalloffType >

Antioch::FalloffReaction< CoeffType, FalloffType >::FalloffReaction	(	const unsigned int	n_species,
		const std::string &	equation,
		const bool &	reversible = `true`,
		const ReactionType::ReactionType &	falloffType = `ReactionType::LINDEMANN_FALLOFF`,
		const KineticsModel::KineticsModel	kin = `KineticsModel::KOOIJ`
	)

inline

Construct a single reaction mechanism.

Definition at line 139 of file falloff_reaction.h.

     :Reaction<CoeffType>(n_species,equation,reversible,falloffType,kin),
      _F(n_species)
      
   {}

template<typename CoeffType , typename FalloffType >

Antioch::FalloffReaction< CoeffType, FalloffType >::~FalloffReaction ( )

inlinevirtual

Definition at line 152 of file falloff_reaction.h.

   {
     return;
   }

Member Function Documentation

void Antioch::Reaction< CoeffType, VectorCoeffType >::add_forward_rate ( KineticsType< CoeffType, VectorCoeffType > * rate )

inherited

Add a forward rate object.

Referenced by tester().

void Antioch::Reaction< CoeffType, VectorCoeffType >::add_product	(	const std::string &	name,
		const unsigned int	p_id,
		const unsigned int	stoichiometric_coeff,
		const CoeffType	partial_order = `std::numeric_limits<CoeffType>::infinity()`
	)

inherited

void Antioch::Reaction< CoeffType, VectorCoeffType >::add_reactant	(	const std::string &	name,
		const unsigned int	r_id,
		const unsigned int	stoichiometric_coeff,
		const CoeffType	partial_order = `std::numeric_limits<CoeffType>::infinity()`
	)

inherited

void Antioch::Reaction< CoeffType, VectorCoeffType >::clear_product ( )

inherited

void Antioch::Reaction< CoeffType, VectorCoeffType >::clear_reactant ( )

inherited

template<typename CoeffType , typename FalloffType >

template<typename StateType , typename VectorStateType >

StateType Antioch::FalloffReaction< CoeffType, FalloffType >::compute_forward_rate_coefficient	(	const VectorStateType &	molar_densities,
		const KineticsConditions< StateType, VectorStateType > &	conditions
	)		const

inline

Definition at line 174 of file falloff_reaction.h.

References Antioch::KineticsConditions< StateType, VectorStateType >::T(), and Antioch::zero_clone().

Referenced by tester().

   {
 //falloff is k(T,[M]) = k0*[M]/(1 + [M]*k0/kinf) * F = k0 * ([M]^-1 + k0 * kinf^-1)^-1 * F    
     StateType M = Antioch::zero_clone(conditions.T());
     for(unsigned int i = 0; i < molar_densities.size(); i++)
     {
         M += molar_densities[i];
     }
 
     const StateType k0   = (*this->_forward_rate[0])(conditions);
     const StateType kinf = (*this->_forward_rate[1])(conditions);
 
     return k0 / (ant_pow(M,-1) + k0 / kinf) * _F(conditions.T(),M,k0,kinf);
   }

StateType Antioch::Reaction< CoeffType, VectorCoeffType >::compute_forward_rate_coefficient	(	const VectorStateType &	molar_densities,
		const StateType &	temp
	)		const

inherited

template<typename CoeffType , typename FalloffType >

template<typename StateType , typename VectorStateType >

void Antioch::FalloffReaction< CoeffType, FalloffType >::compute_forward_rate_coefficient_and_derivatives	(	const VectorStateType &	molar_densities,
		const KineticsConditions< StateType, VectorStateType > &	conditions,
		StateType &	kfwd,
		StateType &	dkfwd_dT,
		VectorStateType &	dkfkwd_dX
	)		const

inline

Definition at line 193 of file falloff_reaction.h.

References Antioch::KineticsConditions< StateType, VectorStateType >::T(), and Antioch::zero_clone().

Referenced by tester().

   {
     //variables, k0,kinf and derivatives
     StateType k0 = Antioch::zero_clone(conditions.T());
     StateType dk0_dT = Antioch::zero_clone(conditions.T());
     StateType kinf = Antioch::zero_clone(conditions.T());
     StateType dkinf_dT = Antioch::zero_clone(conditions.T());
 
     this->_forward_rate[0]->compute_rate_and_derivative(conditions,k0,dk0_dT);
     this->_forward_rate[1]->compute_rate_and_derivative(conditions,kinf,dkinf_dT);
 
     StateType M = Antioch::zero_clone(conditions.T());
     for(unsigned int i = 0; i < molar_densities.size(); i++)
     {
         M += molar_densities[i];
     }
 
     //F
     StateType f = Antioch::zero_clone(M);
     StateType df_dT = Antioch::zero_clone(M);
     VectorStateType df_dX = Antioch::zero_clone(molar_densities);
     _F.F_and_derivatives(conditions.T(),M,k0,dk0_dT,kinf,dkinf_dT,f,df_dT,df_dX);
 
 // k(T,[M]) = k0*[M]/(1 + [M]*k0/kinf) * F = k0 * ([M]^-1 + k0 * kinf^-1)^-1 * F    
     kfwd = k0 / (ant_pow(M,-1) + k0/kinf); //temp variable here for calculations dk_d{T,X}
 
     StateType temp = (kinf/M + k0);
 //dk_dT = F * dkfwd_dT + kfwd * dF_dT
 //      = F * kfwd * (dk0_dT/k0 - dk0_dT/(kinf/[M] + k0) + k0 * dkinf_dT/(kinf * (kinf/[M] + k0) ) )
 //      + dF_dT * kfwd
     dkfwd_dT = f * kfwd * (dk0_dT/k0 - dk0_dT/temp + dkinf_dT * k0/(kinf * temp))
              + df_dT * kfwd;
 
     dkfwd_dX.resize(this->n_species(), kfwd);
 //dkfwd_dX = F * dkfwd_dX + kfwd * dF_dX
 //         = F * kfwd / ([M] +  [M]^2 k0/kinf) + kfwd * dF_dX
     StateType tmp = f * kfwd / (M + ant_pow(M,2) * k0/kinf);
     for(unsigned int ic = 0; ic < this->n_species(); ic++)
       {
         dkfwd_dX[ic] = tmp + df_dX[ic] * kfwd;
       }
 
     kfwd *= f; //finalize
 
     return;
   }

void Antioch::Reaction< CoeffType, VectorCoeffType >::compute_forward_rate_coefficient_and_derivatives	(	const VectorStateType &	molar_densities,
		const StateType &	temp,
		StateType &	kfwd,
		StateType &	dkfwd_dT,
		VectorStateType &	dkfwd_dX
	)		const

inherited

StateType Antioch::Reaction< CoeffType, VectorCoeffType >::compute_rate_of_progress	(	const VectorStateType &	molar_densities,
		const KineticsConditions< StateType, VectorStateType > &	conditions,
		const StateType &	P0_RT,
		const VectorStateType &	h_RT_minus_s_R
	)		const

inherited

StateType Antioch::Reaction< CoeffType, VectorCoeffType >::compute_rate_of_progress	(	const VectorStateType &	molar_densities,
		const StateType &	temp,
		const StateType &	P0_RT,
		const VectorStateType &	h_RT_minus_s_R
	)		const

inherited

void Antioch::Reaction< CoeffType, VectorCoeffType >::compute_rate_of_progress_and_derivatives	(	const VectorStateType &	molar_densities,
		const ChemicalMixture< CoeffType > &	,
		const KineticsConditions< StateType, VectorStateType > &	conditions,
		const StateType &	P0_RT,
		const VectorStateType &	h_RT_minus_s_R,
		const VectorStateType &	dh_RT_minus_s_R_dT,
		StateType &	net_reaction_rate,
		StateType &	dnet_rate_dT,
		VectorStateType &	dnet_rate_dX_s
	)		const

inherited

void Antioch::Reaction< CoeffType, VectorCoeffType >::compute_rate_of_progress_and_derivatives	(	const VectorStateType &	molar_densities,
		const ChemicalMixture< CoeffType > &	chem_mixture,
		const StateType &	temp,
		const StateType &	P0_RT,
		const VectorStateType &	h_RT_minus_s_R,
		const VectorStateType &	dh_RT_minus_s_R_dT,
		StateType &	net_reaction_rate,
		StateType &	dnet_rate_dT,
		VectorStateType &	dnet_rate_dX_s
	)		const

inherited

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::efficiency ( const unsigned int s ) const

inherited

const std::string& Antioch::Reaction< CoeffType, VectorCoeffType >::equation ( ) const

inherited

Returns: the equation for this reaction.

Referenced by Antioch::read_reaction_set_data().

StateType Antioch::Reaction< CoeffType, VectorCoeffType >::equilibrium_constant	(	const StateType &	P0_RT,
		const VectorStateType &	h_RT_minus_s_R
	)		const

inherited

void Antioch::Reaction< CoeffType, VectorCoeffType >::equilibrium_constant_and_derivative	(	const StateType &	T,
		const StateType &	P0_RT,
		const VectorStateType &	h_RT_minus_s_R,
		const VectorStateType &	ddT_h_RT_minus_s_R,
		StateType &	keq,
		StateType &	dkeq_dT
	)		const

inherited

template<typename CoeffType , typename FalloffType >

const FalloffType & Antioch::FalloffReaction< CoeffType, FalloffType >::F ( ) const

inline

Return const reference to the falloff object.

Definition at line 166 of file falloff_reaction.h.

Referenced by tester().

   {
     return _F;
   }

template<typename CoeffType , typename FalloffType >

FalloffType & Antioch::FalloffReaction< CoeffType, FalloffType >::F ( )

inline

Return writeable reference to the falloff object.

Definition at line 159 of file falloff_reaction.h.

   {
     return _F;
   }

FalloffType& Antioch::Reaction< CoeffType, VectorCoeffType >::falloff ( )

inherited

Return writeable reference to the falloff object, test type.

const KineticsType<CoeffType,VectorCoeffType>& Antioch::Reaction< CoeffType, VectorCoeffType >::forward_rate ( unsigned int ir = 0 ) const

inherited

Return const reference to the forward rate object.

KineticsType<CoeffType,VectorCoeffType>& Antioch::Reaction< CoeffType, VectorCoeffType >::forward_rate ( unsigned int ir = 0 )

inherited

Return writeable reference to the forward rate object.

int Antioch::Reaction< CoeffType, VectorCoeffType >::gamma ( ) const

inherited

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::get_efficiency ( const unsigned int s ) const

inherited

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::get_parameter_of_chemical_process	(	ReactionType::Parameters	parameter,
		unsigned int	species = `std::numeric_limits<unsigned int>::max()`
	)		const

inherited

get a parameter from the chemical process

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::get_parameter_of_rate	(	KineticsModel::Parameters	parameter,
		unsigned int	n_reaction = `0`,
		const std::string &	unit = `"SI"`
	)		const

inherited

get a parameter from the rate constant

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::get_parameter_of_rate	(	KineticsModel::Parameters	parameter,
		unsigned int	n_reaction,
		const std::string &	unit,
		int	l
	)		const

inherited

get a parameter from the rate constant, vectorized version

const std::string& Antioch::Reaction< CoeffType, VectorCoeffType >::id ( ) const

inherited

Returns: the reaction id.

void Antioch::Reaction< CoeffType, VectorCoeffType >::initialize ( unsigned int index = 0 )

inherited

Computes derived quantities.

bool Antioch::Reaction< CoeffType, VectorCoeffType >::initialized ( ) const

inherited

KineticsModel::KineticsModel Antioch::Reaction< CoeffType, VectorCoeffType >::kinetics_model ( ) const

inherited

Model of kinetics.

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::n_products ( ) const

inherited

Returns: the number of products.

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::n_rate_constants ( ) const

inherited

Return the number of rate constant objects.

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::n_reactants ( ) const

inherited

Returns: the number of reactants.

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::n_species ( ) const

inherited

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

inherited

Formatted print, by default to std::cout.

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::product_id ( const unsigned int p ) const

inherited

const std::string& Antioch::Reaction< CoeffType, VectorCoeffType >::product_name ( const unsigned int p ) const

inherited

Returns: the name of the p th product.

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::product_partial_order ( const unsigned int p ) const

inherited

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::product_stoichiometric_coefficient ( const unsigned int p ) const

inherited

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::reactant_id ( const unsigned int r ) const

inherited

const std::string& Antioch::Reaction< CoeffType, VectorCoeffType >::reactant_name ( const unsigned int r ) const

inherited

Returns: the name of the r th reactant.

CoeffType Antioch::Reaction< CoeffType, VectorCoeffType >::reactant_partial_order ( const unsigned int r ) const

inherited

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::reactant_stoichiometric_coefficient ( const unsigned int r ) const

inherited

bool Antioch::Reaction< CoeffType, VectorCoeffType >::reversible ( ) const

inherited

Returns: the reversibility state of reaction.

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_efficiency	(	const std::string &	,
		const unsigned int	s,
		const CoeffType	efficiency
	)

inherited

Referenced by tester().

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_id ( const std::string & id )

inherited

set the reaction id.

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_kinetics_model ( const KineticsModel::KineticsModel kin )

inherited

Set the model of kinetics.

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_parameter_of_chemical_process	(	ReactionType::Parameters	parameter,
		CoeffType	new_value,
		unsigned int	species = `std::numeric_limits<unsigned int>::max()`
	)

inherited

reset a parameter from the chemical process

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_parameter_of_rate	(	KineticsModel::Parameters	parameter,
		CoeffType	new_value,
		unsigned int	n_reaction = `0`,
		const std::string &	unit = `"SI"`
	)

inherited

reset a parameter from the rate constant

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_parameter_of_rate	(	KineticsModel::Parameters	parameter,
		CoeffType	new_value,
		unsigned int	n_reaction,
		int	l,
		const std::string &	unit = `"SI"`
	)

inherited

reset a parameter from the rate constant, vector parameters

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_reversibility ( const bool reversible )

inherited

Set the reversibility of reaction.

void Antioch::Reaction< CoeffType, VectorCoeffType >::set_type ( const ReactionType::ReactionType type )

inherited

Set the type of reaction.

reversible reactions are considered.

void Antioch::Reaction< CoeffType, VectorCoeffType >::swap_forward_rates	(	unsigned int	irate,
		unsigned int	jrate
	)

inherited

Swap two forward rates object.

ReactionType::ReactionType Antioch::Reaction< CoeffType, VectorCoeffType >::type ( ) const

inherited

Type of reaction.

reversible reactions are considered.

Member Data Documentation

std::vector<CoeffType> Antioch::Reaction< CoeffType, VectorCoeffType >::_efficiencies

protectedinherited

efficiencies for three body reactions

Definition at line 379 of file reaction.h.

std::string Antioch::Reaction< CoeffType, VectorCoeffType >::_equation

protectedinherited

Definition at line 357 of file reaction.h.

template<typename CoeffType = double, typename FalloffType = LindemannFalloff<CoeffType>>

FalloffType Antioch::FalloffReaction< CoeffType, FalloffType >::_F

protected

Definition at line 132 of file falloff_reaction.h.

std::vector<KineticsType<CoeffType,VectorCoeffType>* > Antioch::Reaction< CoeffType, VectorCoeffType >::_forward_rate

protectedinherited

The forward reaction rate modified Arrhenius form.

Definition at line 376 of file reaction.h.

int Antioch::Reaction< CoeffType, VectorCoeffType >::_gamma

protectedinherited

Definition at line 369 of file reaction.h.

std::string Antioch::Reaction< CoeffType, VectorCoeffType >::_id

protectedinherited

Definition at line 356 of file reaction.h.

bool Antioch::Reaction< CoeffType, VectorCoeffType >::_initialized

protectedinherited

Definition at line 370 of file reaction.h.

KineticsModel::KineticsModel Antioch::Reaction< CoeffType, VectorCoeffType >::_kintype

protectedinherited

Definition at line 373 of file reaction.h.

unsigned int Antioch::Reaction< CoeffType, VectorCoeffType >::_n_species

protectedinherited

Definition at line 355 of file reaction.h.

std::vector<unsigned int> Antioch::Reaction< CoeffType, VectorCoeffType >::_product_ids

protectedinherited

Definition at line 361 of file reaction.h.

std::vector<std::string> Antioch::Reaction< CoeffType, VectorCoeffType >::_product_names

protectedinherited

Definition at line 359 of file reaction.h.

std::vector<unsigned int> Antioch::Reaction< CoeffType, VectorCoeffType >::_product_stoichiometry

protectedinherited

Definition at line 363 of file reaction.h.

std::vector<unsigned int> Antioch::Reaction< CoeffType, VectorCoeffType >::_reactant_ids

protectedinherited

Definition at line 360 of file reaction.h.

std::vector<std::string> Antioch::Reaction< CoeffType, VectorCoeffType >::_reactant_names

protectedinherited

Definition at line 358 of file reaction.h.

std::vector<unsigned int> Antioch::Reaction< CoeffType, VectorCoeffType >::_reactant_stoichiometry

protectedinherited

Definition at line 362 of file reaction.h.

bool Antioch::Reaction< CoeffType, VectorCoeffType >::_reversible

protectedinherited

Definition at line 371 of file reaction.h.

std::vector<int> Antioch::Reaction< CoeffType, VectorCoeffType >::_species_delta_stoichiometry

protectedinherited

Definition at line 368 of file reaction.h.

std::vector<CoeffType> Antioch::Reaction< CoeffType, VectorCoeffType >::_species_product_partial_order

protectedinherited

Definition at line 367 of file reaction.h.

std::vector<unsigned int> Antioch::Reaction< CoeffType, VectorCoeffType >::_species_product_stoichiometry

protectedinherited

Definition at line 365 of file reaction.h.

std::vector<CoeffType> Antioch::Reaction< CoeffType, VectorCoeffType >::_species_reactant_partial_order

protectedinherited

Definition at line 366 of file reaction.h.

std::vector<unsigned int> Antioch::Reaction< CoeffType, VectorCoeffType >::_species_reactant_stoichiometry

protectedinherited

Definition at line 364 of file reaction.h.

ReactionType::ReactionType Antioch::Reaction< CoeffType, VectorCoeffType >::_type

protectedinherited

Definition at line 372 of file reaction.h.

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

src/kinetics/include/antioch/falloff_reaction.h

Public Member Functions

Protected Attributes

Detailed Description

template<typename CoeffType = double, typename FalloffType = LindemannFalloff<CoeffType>> class Antioch::FalloffReaction< CoeffType, FalloffType >

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation

template<typename CoeffType = double, typename FalloffType = LindemannFalloff<CoeffType>>
class Antioch::FalloffReaction< CoeffType, FalloffType >