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| ElementaryReaction (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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| ~ElementaryReaction () |
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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::ElementaryReaction< CoeffType >
A single reaction mechanism.
This class encapsulates an elementary reaction process. An elementary process rate constant is defined by the equation
with being a kinetics model (see base classes Reaction and KineticsType), and the mixture concentration (or pressure, it's equivalent, in an ideal gas model). All reactions are assumed to be reversible. By default, the kinetics model is a KooijRate.
We have:
with the concentration of species .
Definition at line 64 of file elementary_reaction.h.