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| ThreeBodyReaction (const unsigned int n_species, const std::string &equation, const bool &reversible=true, const KineticsModel::KineticsModel kin=KineticsModel::KOOIJ) |
| Construct a single reaction mechanism. More...
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| ~ThreeBodyReaction () |
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template<typename StateType , typename VectorStateType > |
StateType | compute_forward_rate_coefficient (const VectorStateType &molar_densities, const KineticsConditions< StateType, VectorStateType > &conditions) const |
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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 &dkfwd_dX) const |
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unsigned int | n_species () const |
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const std::string & | equation () const |
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const std::string & | id () const |
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void | set_id (const std::string &id) |
| set the reaction id. More...
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ReactionType::ReactionType | type () const |
| Type of reaction. More...
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void | set_type (const ReactionType::ReactionType type) |
| Set the type of reaction. More...
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void | set_reversibility (const bool reversible) |
| Set the reversibility of reaction. More...
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KineticsModel::KineticsModel | kinetics_model () const |
| Model of kinetics. More...
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void | set_kinetics_model (const KineticsModel::KineticsModel kin) |
| Set the model of kinetics. More...
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bool | initialized () const |
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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...
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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...
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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...
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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...
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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...
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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...
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bool | reversible () const |
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unsigned int | n_reactants () const |
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unsigned int | n_products () const |
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const std::string & | reactant_name (const unsigned int r) const |
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const std::string & | product_name (const unsigned int p) const |
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unsigned int | reactant_id (const unsigned int r) const |
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unsigned int | product_id (const unsigned int p) const |
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unsigned int | reactant_stoichiometric_coefficient (const unsigned int r) const |
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unsigned int | product_stoichiometric_coefficient (const unsigned int p) const |
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CoeffType | reactant_partial_order (const unsigned int r) const |
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CoeffType | product_partial_order (const unsigned int p) const |
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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()) |
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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()) |
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void | clear_reactant () |
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void | clear_product () |
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void | set_efficiency (const std::string &, const unsigned int s, const CoeffType efficiency) |
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CoeffType | get_efficiency (const unsigned int s) const |
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CoeffType | efficiency (const unsigned int s) const |
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void | initialize (unsigned int index=0) |
| Computes derived quantities. More...
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int | gamma () const |
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StateType | equilibrium_constant (const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const |
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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 |
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StateType | compute_forward_rate_coefficient (const VectorStateType &molar_densities, const StateType &temp) const |
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void | compute_forward_rate_coefficient_and_derivatives (const VectorStateType &molar_densities, const StateType &temp, StateType &kfwd, StateType &dkfwd_dT, VectorStateType &dkfwd_dX) const |
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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 |
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StateType | compute_rate_of_progress (const VectorStateType &molar_densities, const StateType &temp, const StateType &P0_RT, const VectorStateType &h_RT_minus_s_R) const |
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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 |
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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 |
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const KineticsType< CoeffType,
VectorCoeffType > & | forward_rate (unsigned int ir=0) const |
| Return const reference to the forward rate object. More...
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KineticsType< CoeffType,
VectorCoeffType > & | forward_rate (unsigned int ir=0) |
| Return writeable reference to the forward rate object. More...
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FalloffType & | falloff () |
| Return writeable reference to the falloff object, test type. More...
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void | add_forward_rate (KineticsType< CoeffType, VectorCoeffType > *rate) |
| Add a forward rate object. More...
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void | swap_forward_rates (unsigned int irate, unsigned int jrate) |
| Swap two forward rates object. More...
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unsigned int | n_rate_constants () const |
| Return the number of rate constant objects. More...
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void | print (std::ostream &os=std::cout) const |
| Formatted print, by default to std::cout . More...
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template<typename CoeffType = double>
class Antioch::ThreeBodyReaction< CoeffType >
A single reaction mechanism.
This class encapsulates a three-body reaction process. A three-body process rate constant is defined by the equation
with being a kinetics model (see base classes Reaction and KineticsType), the mixture concentration (or pressure, it's equivalent, in an ideal gas model) and the concentration of species . All reactions are assumed to be reversible. By default, the KooijRate kinetics model is used.
We have:
with the concentration of species .
Definition at line 64 of file reaction.h.