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gridfire::reaction::Reaction Class Referenceabstract

Represents a single nuclear reaction from a specific data source. More...

`#include <reaction.h>`

Inheritance diagram for gridfire::reaction::Reaction:
[legend]

## Public Member Functions

virtual | ~Reaction ()=default
| Virtual destructor for correct polymorphic cleanup.
virtual double | calculate_rate (double T9, double rho, double Ye, double mue, const std::vector< double > &Y, const std::unordered_map< size_t, fourdst::atomic::Species > &index_to_species_map) const =0
| Compute the temperature- and composition-dependent reaction rate.
virtual CppAD::AD< double > | calculate_rate (CppAD::AD< double > T9, CppAD::AD< double > rho, CppAD::AD< double > Ye, CppAD::AD< double > mue, const std::vector< CppAD::AD< double > > &Y, const std::unordered_map< size_t, fourdst::atomic::Species > &index_to_species_map) const =0
| AD-enabled reaction rate for algorithmic differentiation.
virtual std::string_view | id () const =0
| A stable, unique identifier for this reaction instance.
virtual const std::vector< fourdst::atomic::Species > & | reactants () const =0
| Ordered list of reactant species.
virtual const std::vector< fourdst::atomic::Species > & | products () const =0
| Ordered list of product species.
virtual bool | contains (const fourdst::atomic::Species &species) const =0
| True if the species appears as a reactant or a product.
virtual bool | contains_reactant (const fourdst::atomic::Species &species) const =0
| True if the species appears among the reactants.
virtual bool | contains_product (const fourdst::atomic::Species &species) const =0
| True if the species appears among the products.
virtual bool | is_reverse () const =0
| Whether this object represents a reverse (backward) rate.
virtual std::unordered_set< fourdst::atomic::Species > | all_species () const =0
| Set of all unique species appearing in the reaction.
virtual std::unordered_set< fourdst::atomic::Species > | reactant_species () const =0
| Set of unique reactant species.
virtual std::unordered_set< fourdst::atomic::Species > | product_species () const =0
| Set of unique product species.
virtual size_t | countReactantOccurrences (const fourdst::atomic::Species &species) const =0
virtual size_t | countProductOccurrences (const fourdst::atomic::Species &species) const =0
virtual size_t | num_species () const =0
| Number of unique species involved in the reaction.
virtual std::unordered_map< fourdst::atomic::Species, int > | stoichiometry () const =0
| Full stoichiometry map for this reaction.
virtual int | stoichiometry (const fourdst::atomic::Species &species) const =0
| Stoichiometric coefficient for a particular species.
virtual uint64_t | hash (uint64_t seed) const =0
| Stable content-based hash for this reaction.
virtual double | qValue () const =0
| Q-value of the reaction (typically MeV), positive if exothermic.
virtual double | calculate_energy_generation_rate (const double T9, const double rho, const double Ye, double mue, const std::vector< double > &Y, const std::unordered_map< size_t, fourdst::atomic::Species > &index_to_species_map) const
| Convenience: energy generation rate from this reaction (double version).
virtual CppAD::AD< double > | calculate_energy_generation_rate (const CppAD::AD< double > &T9, const CppAD::AD< double > &rho, const CppAD::AD< double > &Ye, const CppAD::AD< double > &mue, const std::vector< CppAD::AD< double > > &Y, const std::unordered_map< size_t, fourdst::atomic::Species > &index_to_species_map) const
| Convenience: AD-enabled energy generation rate (AD version).
virtual double | calculate_log_rate_partial_deriv_wrt_T9 (double T9, double rho, double Ye, double mue, const fourdst::composition::Composition &comp) const =0
| Logarithmic partial derivative of the rate with respect to temperature.
virtual ReactionType | type () const =0
| Category of this reaction (e.g., REACLIB, WEAK, LOGICAL_REACLIB).
virtual std::unique_ptr< Reaction > | clone () const =0
| Polymorphic deep copy.
virtual std::optional< std::vector< RateCoefficientSet > > | getRateCoefficients () const =0

## Friends

std::ostream & | operator<< (std::ostream &os, const Reaction &r)

## Detailed Description

Represents a single nuclear reaction from a specific data source.

This class encapsulates all properties of a single nuclear reaction as defined in formats like REACLIB, including reactants, products, Q-value, and rate coefficients from a particular evaluation (source).

Example:

// Assuming species and rate coefficients are defined
Reaction p_gamma_d(
"H_1_H_1_to_H_2", "p(p,g)d", 1, {H_1, H_1}, {H_2}, 5.493, "st08", rate_coeffs
);
double rate = p_gamma_d.calculate_rate(0.1); // T9 = 0.1
gridfire::reaction::Reaction
Represents a single nuclear reaction from a specific data source.
Definition reaction.h:98
gridfire::reaction::Reaction::calculate_rate
virtual double calculate_rate(double T9, double rho, double Ye, double mue, const std::vector< double > &Y, const std::unordered_map< size_t, fourdst::atomic::Species > &index_to_species_map) const =0
Compute the temperature- and composition-dependent reaction rate.

## Constructor & Destructor Documentation

## ~Reaction()

virtual gridfire::reaction::Reaction::~Reaction | ( |  | ) |

virtualdefault

Virtual destructor for correct polymorphic cleanup.

## Member Function Documentation

## all_species()

virtual std::unordered_set< fourdst::atomic::Species > gridfire::reaction::Reaction::all_species | ( |  | ) | const

nodiscardpure virtual

Set of all unique species appearing in the reaction.

Returns
  Unordered set of all reactants and products (no duplicates).

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## calculate_energy_generation_rate() [1/2]

virtual CppAD::AD< double > gridfire::reaction::Reaction::calculate_energy_generation_rate | ( | const CppAD::AD< double > & | T9,
|  | const CppAD::AD< double > & | rho,
|  | const CppAD::AD< double > & | Ye,
|  | const CppAD::AD< double > & | mue,
|  | const std::vector< CppAD::AD< double > > & | Y,
|  | const std::unordered_map< size_t, fourdst::atomic::Species > & | index_to_species_map ) const

inlinenodiscardvirtual

Convenience: AD-enabled energy generation rate (AD version).

Default implementation multiplies the AD rate by the reaction Q-value. Electron quantities (Ye, mue) are ignored in this default, so override if they contribute.

Parameters

  T9 | Temperature in GK as CppAD::AD<double>.
  rho | Mass density as CppAD::AD<double>.
  Ye | Electron fraction as CppAD::AD<double> (ignored by default).
  mue | Electron chemical potential as CppAD::AD<double> (ignored by default).
  Y | Composition vector as CppAD::AD<double> values.
  index_to_species_map | Mapping from state-vector index to Species.

Returns
  Energy generation rate as CppAD::AD<double>.

Reimplemented in gridfire::rates::weak::WeakReaction.

## calculate_energy_generation_rate() [2/2]

virtual double gridfire::reaction::Reaction::calculate_energy_generation_rate | ( | const double | T9,
|  | const double | rho,
|  | const double | Ye,
|  | double | mue,
|  | const std::vector< double > & | Y,
|  | const std::unordered_map< size_t, fourdst::atomic::Species > & | index_to_species_map ) const

inlinenodiscardvirtual

Convenience: energy generation rate from this reaction (double version).

Default implementation multiplies the scalar rate by the reaction Q-value. Electron quantities (Ye, mue) are ignored in this default, so override in derived classes if needed. Sign convention follows qValue().

Parameters

  T9 | Temperature in GK (10^9 K).
  rho | Mass density (g cm^-3).
  Ye | Electron fraction (ignored by default implementation).
  mue | Electron chemical potential (ignored by default implementation).
  Y | Composition vector.
  index_to_species_map | Mapping from state-vector index to Species.

Returns
  Energy generation rate, typically rate * qValue().

Reimplemented in gridfire::rates::weak::WeakReaction.

## calculate_log_rate_partial_deriv_wrt_T9()

virtual double gridfire::reaction::Reaction::calculate_log_rate_partial_deriv_wrt_T9 | ( | double | T9,
|  | double | rho,
|  | double | Ye,
|  | double | mue,
|  | const fourdst::composition::Composition & | comp ) const

nodiscardpure virtual

Logarithmic partial derivative of the rate with respect to temperature.

Implementations return d(ln rate)/d(ln T9) or an equivalent measure (as documented by the concrete class), evaluated at the provided state.

Parameters

  T9 | Temperature in GK (10^9 K).
  rho | Mass density (g cm^-3).
  Ye | Electron fraction.
  mue | Electron chemical potential.
  comp | Composition object providing composition in a convenient form.

Returns
  The logarithmic temperature derivative of the rate.

Implemented in gridfire::rates::weak::WeakReaction, gridfire::reaction::LogicalReaclibReaction, and gridfire::reaction::ReaclibReaction.

## calculate_rate() [1/2]

virtual CppAD::AD< double > gridfire::reaction::Reaction::calculate_rate | ( | CppAD::AD< double > | T9,
|  | CppAD::AD< double > | rho,
|  | CppAD::AD< double > | Ye,
|  | CppAD::AD< double > | mue,
|  | const std::vector< CppAD::AD< double > > & | Y,
|  | const std::unordered_map< size_t, fourdst::atomic::Species > & | index_to_species_map ) const

nodiscardpure virtual

AD-enabled reaction rate for algorithmic differentiation.

This overload mirrors calculate_rate(double, ...) but operates on CppAD types to enable derivative calculations w.r.t. its inputs.

Parameters

  T9 | Temperature in GK as CppAD::AD<double>.
  rho | Mass density as CppAD::AD<double>.
  Ye | Electron fraction as CppAD::AD<double>.
  mue | Electron chemical potential as CppAD::AD<double>.
  Y | Composition vector as CppAD::AD<double> values.
  index_to_species_map | Mapping from state-vector index to Species, used to interpret Y.

Returns
  The reaction rate as a CppAD::AD<double> value.

Implemented in gridfire::rates::weak::WeakReaction, gridfire::reaction::LogicalReaclibReaction, and gridfire::reaction::ReaclibReaction.

## calculate_rate() [2/2]

virtual double gridfire::reaction::Reaction::calculate_rate | ( | double | T9,
|  | double | rho,
|  | double | Ye,
|  | double | mue,
|  | const std::vector< double > & | Y,
|  | const std::unordered_map< size_t, fourdst::atomic::Species > & | index_to_species_map ) const

nodiscardpure virtual

Compute the temperature- and composition-dependent reaction rate.

This is the primary interface used by the network to obtain the rate of a single reaction at the given thermodynamic state and composition. The exact units and normalization are defined by the concrete implementation (e.g., REACLIB typically provides NA<sigma v> with units depending on the reaction order). Implementations may use density/electron properties for weak processes or screening, and the composition vector for multi-body reactions.

Parameters

  T9 | Temperature in GK (10^9 K).
  rho | Mass density (g cm^-3). May be unused for some reaction types.
  Ye | Electron fraction. May be unused depending on the reaction type.
  mue | Electron chemical potential. May be unused depending on the reaction type.
  Y | Composition vector (molar abundances or number fractions) indexed consistently with index_to_species_map.
  index_to_species_map | Mapping from state-vector index to Species, used to interpret Y.

Returns
  The reaction rate for the forward direction, with units/normalization defined by the specific model (implementation must document its convention).

Implemented in gridfire::rates::weak::WeakReaction, gridfire::reaction::LogicalReaclibReaction, and gridfire::reaction::ReaclibReaction.

## clone()

virtual std::unique_ptr< Reaction > gridfire::reaction::Reaction::clone | ( |  | ) | const

nodiscardpure virtual

Polymorphic deep copy.

Returns
  A std::unique_ptr owning a new Reaction equal to this one.

Implemented in gridfire::rates::weak::WeakReaction, gridfire::reaction::LogicalReaclibReaction, gridfire::reaction::ReaclibReaction, and gridfire::reaction::WeakReaclibReaction.

## contains()

virtual bool gridfire::reaction::Reaction::contains | ( | const fourdst::atomic::Species & | species | ) | const

nodiscardpure virtual

True if the species appears as a reactant or a product.

Parameters

  species | Species to test.

Returns
  Whether the species participates in the reaction (either side).

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## contains_product()

virtual bool gridfire::reaction::Reaction::contains_product | ( | const fourdst::atomic::Species & | species | ) | const

nodiscardpure virtual

True if the species appears among the products.

Parameters

  species | Species to test.

Returns
  Whether the species is a product.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## contains_reactant()

virtual bool gridfire::reaction::Reaction::contains_reactant | ( | const fourdst::atomic::Species & | species | ) | const

nodiscardpure virtual

True if the species appears among the reactants.

Parameters

  species | Species to test.

Returns
  Whether the species is a reactant.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## countProductOccurrences()

virtual size_t gridfire::reaction::Reaction::countProductOccurrences | ( | const fourdst::atomic::Species & | species | ) | const

nodiscardpure virtual

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## countReactantOccurrences()

virtual size_t gridfire::reaction::Reaction::countReactantOccurrences | ( | const fourdst::atomic::Species & | species | ) | const

nodiscardpure virtual

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## getRateCoefficients()

virtual std::optional< std::vector< RateCoefficientSet > > gridfire::reaction::Reaction::getRateCoefficients | ( |  | ) | const

nodiscardpure virtual

Implemented in gridfire::rates::weak::WeakReaction, gridfire::reaction::LogicalReaclibReaction, and gridfire::reaction::ReaclibReaction.

## hash()

virtual uint64_t gridfire::reaction::Reaction::hash | ( | uint64_t | seed | ) | const

nodiscardpure virtual

Stable content-based hash for this reaction.

Intended for use in caches, sets, and order-independent hashing of Reaction collections. Implementations should produce the same value across processes for the same content and seed.

Parameters

  seed | Seed value to initialize/mix into the hash.

Returns
  64-bit hash value.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## id()

virtual std::string_view gridfire::reaction::Reaction::id | ( |  | ) | const

nodiscardpure virtual

A stable, unique identifier for this reaction instance.

Returns
  String view of the reaction ID (stable across runs and suitable for lookups).

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## is_reverse()

virtual bool gridfire::reaction::Reaction::is_reverse | ( |  | ) | const

nodiscardpure virtual

Whether this object represents a reverse (backward) rate.

Implementations may pair forward/reverse rates for detailed balance. This flag indicates that the parameterization corresponds to the reverse direction.

Returns
  True for a reverse rate, false for a forward rate.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## num_species()

virtual size_t gridfire::reaction::Reaction::num_species | ( |  | ) | const

nodiscardpure virtual

Number of unique species involved in the reaction.

Returns
  Count of distinct species across reactants and products.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## product_species()

virtual std::unordered_set< fourdst::atomic::Species > gridfire::reaction::Reaction::product_species | ( |  | ) | const

nodiscardpure virtual

Set of unique product species.

Returns
  Unordered set of product species (no duplicates).

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## products()

virtual const std::vector< fourdst::atomic::Species > & gridfire::reaction::Reaction::products | ( |  | ) | const

nodiscardpure virtual

Ordered list of product species.

Multiplicity is represented by duplicates if applicable.

Returns
  Const reference to the vector of products.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## qValue()

virtual double gridfire::reaction::Reaction::qValue | ( |  | ) | const

nodiscardpure virtual

Q-value of the reaction (typically MeV), positive if exothermic.

Returns
  Reaction Q-value used for energy accounting.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## reactant_species()

virtual std::unordered_set< fourdst::atomic::Species > gridfire::reaction::Reaction::reactant_species | ( |  | ) | const

nodiscardpure virtual

Set of unique reactant species.

Returns
  Unordered set of reactant species (no duplicates).

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## reactants()

virtual const std::vector< fourdst::atomic::Species > & gridfire::reaction::Reaction::reactants | ( |  | ) | const

nodiscardpure virtual

Ordered list of reactant species.

Multiplicity is represented by duplicates, e.g., (p, p) would list H1 twice.

Returns
  Const reference to the vector of reactants.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## stoichiometry() [1/2]

virtual std::unordered_map< fourdst::atomic::Species, int > gridfire::reaction::Reaction::stoichiometry | ( |  | ) | const

nodiscardpure virtual

Full stoichiometry map for this reaction.

Coefficients are negative for reactants and positive for products; multiplicity is reflected in the magnitude (e.g., 2H -> He gives H: -2, He: +1).

Returns
  Map from Species to integer stoichiometric coefficient.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## stoichiometry() [2/2]

virtual int gridfire::reaction::Reaction::stoichiometry | ( | const fourdst::atomic::Species & | species | ) | const

nodiscardpure virtual

Stoichiometric coefficient for a particular species.

Parameters

  species | Species for which to query the coefficient.

Returns
  Negative for reactants, positive for products, zero if absent.

Implemented in gridfire::rates::weak::WeakReaction, and gridfire::reaction::ReaclibReaction.

## type()

virtual ReactionType gridfire::reaction::Reaction::type | ( |  | ) | const

nodiscardpure virtual

Category of this reaction (e.g., REACLIB, WEAK, LOGICAL_REACLIB).

Returns
  Enumerated reaction type for runtime dispatch and filtering.

Implemented in gridfire::rates::weak::WeakReaction, gridfire::reaction::LogicalReaclibReaction, gridfire::reaction::ReaclibReaction, and gridfire::reaction::WeakReaclibReaction.

## Friends And Related Symbol Documentation

## operator<<

std::ostream & operator<< | ( | std::ostream & | os,
|  | const Reaction & | r )

friend

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

- src/include/gridfire/reaction/reaction.h