#include <reaction.h>

Inheritance diagram for gridfire::reaction::ReaclibReaction:

Collaboration diagram for gridfire::reaction::ReaclibReaction:

Public Member Functions
	~ReaclibReaction () override=default

	ReaclibReaction (std::string_view id, std::string_view peName, int chapter, const std::vector< fourdst::atomic::Species > &reactants, const std::vector< fourdst::atomic::Species > &products, double qValue, std::string_view label, const RateCoefficientSet &sets, bool reverse=false)
	Constructs a Reaction object.

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 override
	Calculates the reaction rate for a given temperature.

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 override
	Calculates the reaction rate for a given temperature using CppAD types.

double	calculate_log_rate_partial_deriv_wrt_T9 (double T9, double rho, double Ye, double mue, const fourdst::composition::Composition &comp) const override
	Logarithmic partial derivative of the rate with respect to temperature.

virtual std::string_view	peName () const
	Gets the reaction name in (projectile, ejectile) notation.

int	chapter () const
	Gets the REACLIB chapter number.

std::string_view	sourceLabel () const
	Gets the source label for the rate data.

ReactionType	type () const override
	Category of this reaction (e.g., REACLIB, WEAK, LOGICAL_REACLIB).

const RateCoefficientSet &	rateCoefficients () const
	Gets the set of rate coefficients.

std::optional< std::vector< RateCoefficientSet > >	getRateCoefficients () const override

bool	contains (const fourdst::atomic::Species &species) const override
	Checks if the reaction involves a given species as a reactant or product.

bool	contains_reactant (const fourdst::atomic::Species &species) const override
	Checks if the reaction involves a given species as a reactant.

bool	contains_product (const fourdst::atomic::Species &species) const override
	Checks if the reaction involves a given species as a product.

std::unordered_set< fourdst::atomic::Species >	all_species () const override
	Gets a set of all unique species involved in the reaction.

std::unordered_set< fourdst::atomic::Species >	reactant_species () const override
	Gets a set of all unique reactant species.

std::unordered_set< fourdst::atomic::Species >	product_species () const override
	Gets a set of all unique product species.

size_t	num_species () const override
	Gets the number of unique species involved in the reaction.

int	stoichiometry (const fourdst::atomic::Species &species) const override
	Calculates the stoichiometric coefficient for a given species.

std::unordered_map< fourdst::atomic::Species, int >	stoichiometry () const override
	Gets a map of all species to their stoichiometric coefficients.

std::string_view	id () const override
	Gets the unique identifier of the reaction.

double	qValue () const override
	Gets the Q-value of the reaction.

const std::vector< fourdst::atomic::Species > &	reactants () const override
	Gets the vector of reactant species.

const std::vector< fourdst::atomic::Species > &	products () const override
	Gets the vector of product species.

bool	is_reverse () const override
	Checks if this is a reverse reaction rate.

double	excess_energy () const
	Calculates the excess energy from the mass difference of reactants and products.

bool	operator== (const ReaclibReaction &other) const
	Compares this reaction with another for equality based on their IDs.

bool	operator!= (const ReaclibReaction &other) const
	Compares this reaction with another for inequality.

uint64_t	hash (uint64_t seed) const override
	Computes a hash for the reaction based on its ID.

std::unique_ptr< Reaction >	clone () const override
	Polymorphic deep copy.

size_t	countReactantOccurrences (const fourdst::atomic::Species &species) const override

size_t	countProductOccurrences (const fourdst::atomic::Species &species) const override

Public Member Functions inherited from gridfire::reaction::Reaction
virtual	~Reaction ()=default
	Virtual destructor for correct polymorphic cleanup.

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).

Protected Attributes
quill::Logger *	m_logger = fourdst::logging::LogManager::getInstance().getLogger("log")

std::string	m_id
	Unique identifier for the reaction (e.g., "h1+h1=>h2+e+nu").

std::string	m_peName
	Name of the reaction in (projectile, ejectile) notation (e.g. "p(p,g)d").

int	m_chapter
	Chapter number from the REACLIB database, defining the reaction structure.

double	m_qValue = 0.0
	Q-value of the reaction in MeV.

std::unordered_map< fourdst::atomic::Species, size_t >	m_reactants
	Reactants of the reaction.

std::unordered_map< fourdst::atomic::Species, size_t >	m_products
	Products of the reaction.

std::optional< std::vector< fourdst::atomic::Species > >	m_reactantsVec

std::optional< std::vector< fourdst::atomic::Species > >	m_productsVec

std::string	m_sourceLabel
	Source label for the rate data (e.g., "wc12w", "st08").

RateCoefficientSet	m_rateCoefficients
	The seven rate coefficients.

bool	m_reverse = false
	Flag indicating if this is a reverse reaction rate.

Private Member Functions
template<typename T>
T	calculate_rate (const T T9) const
	Template implementation for calculating the reaction rate.

Friends
std::ostream &	operator<< (std::ostream &os, const ReaclibReaction &r)

Constructor & Destructor Documentation

◆ ~ReaclibReaction()

gridfire::reaction::ReaclibReaction::~ReaclibReaction ( )

overridedefault

◆ ReaclibReaction()

gridfire::reaction::ReaclibReaction::ReaclibReaction	(	std::string_view	id,
		std::string_view	peName,
		int	chapter,
		const std::vector< fourdst::atomic::Species > &	reactants,
		const std::vector< fourdst::atomic::Species > &	products,
		double	qValue,
		std::string_view	label,
		const RateCoefficientSet &	sets,
		bool	reverse = false )

Constructs a Reaction object.

Parameters

id	A unique identifier for the reaction.
peName	The name in (projectile, ejectile) notation (e.g., "p(p,g)d").
chapter	The REACLIB chapter number, defining reaction structure.
reactants	A vector of reactant species.
products	A vector of product species.
qValue	The Q-value of the reaction in MeV.
label	The sources label for the rate data (e.g., "wc12", "st08").
sets	The set of rate coefficients.
reverse	True if this is a reverse reaction rate.

Member Function Documentation

◆ all_species()

std::unordered_set< Species > gridfire::reaction::ReaclibReaction::all_species ( ) const

nodiscardoverridevirtual

Gets a set of all unique species involved in the reaction.

Returns: An unordered_set of all reactant and product species.

Implements gridfire::reaction::Reaction.

◆ calculate_log_rate_partial_deriv_wrt_T9()

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

nodiscardoverridevirtual

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.

Implements gridfire::reaction::Reaction.

◆ calculate_rate() [1/3]

template<typename T>

T gridfire::reaction::ReaclibReaction::calculate_rate ( const T T9 ) const

inlinenodiscardprivate

Template implementation for calculating the reaction rate.

Template Parameters

T	The numeric type (double or CppAD::AD<double>).

Parameters

T9	The temperature in units of 10^9 K.

Returns: The calculated reaction rate.

The rate is calculated using the standard REACLIB formula: rate = exp(a0 + a1/T9 + a2/T9^(1/3) + a3*T9^(1/3) + a4*T9 + a5*T9^(5/3) + a6*ln(T9))

◆ calculate_rate() [2/3]

CppAD::AD< double > gridfire::reaction::ReaclibReaction::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

nodiscardoverridevirtual

Calculates the reaction rate for a given temperature using CppAD types.

Parameters

T9	The temperature in units of 10^9 K, as a CppAD::AD<double>.
rho	Density, as a CppAD::AD<double> [Not used in this implementation].
Ye
mue
Y	Molar abundances of species, as a vector of CppAD::AD<double> [Not used in this implementation].
index_to_species_map

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

Implements gridfire::reaction::Reaction.

◆ calculate_rate() [3/3]

double gridfire::reaction::ReaclibReaction::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

nodiscardoverridevirtual

Calculates the reaction rate for a given temperature.

Parameters

T9	The temperature in units of 10^9 K.
rho	Density [Not used in this implementation].
Ye
mue
Y
index_to_species_map

Returns: The calculated reaction rate.

Implements gridfire::reaction::Reaction.

◆ chapter()

int gridfire::reaction::ReaclibReaction::chapter ( ) const

inlinenodiscard

Gets the REACLIB chapter number.

Returns: The chapter number.

◆ clone()

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

nodiscardoverridevirtual

Polymorphic deep copy.

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

Implements gridfire::reaction::Reaction.

Reimplemented in gridfire::reaction::WeakReaclibReaction.

◆ contains()

bool gridfire::reaction::ReaclibReaction::contains ( const fourdst::atomic::Species & species ) const

nodiscardoverridevirtual

Checks if the reaction involves a given species as a reactant or product.

Parameters

species The species to check for.

Returns: True if the species is involved, false otherwise.

Implements gridfire::reaction::Reaction.

◆ contains_product()

bool gridfire::reaction::ReaclibReaction::contains_product ( const fourdst::atomic::Species & species ) const

nodiscardoverridevirtual

Checks if the reaction involves a given species as a product.

Parameters

species The species to check for.

Returns: True if the species is a product, false otherwise.

Implements gridfire::reaction::Reaction.

◆ contains_reactant()

bool gridfire::reaction::ReaclibReaction::contains_reactant ( const fourdst::atomic::Species & species ) const

nodiscardoverridevirtual

Checks if the reaction involves a given species as a reactant.

Parameters

species The species to check for.

Returns: True if the species is a reactant, false otherwise.

Implements gridfire::reaction::Reaction.

◆ countProductOccurrences()

size_t gridfire::reaction::ReaclibReaction::countProductOccurrences ( const fourdst::atomic::Species & species ) const

inlineoverridevirtual

Implements gridfire::reaction::Reaction.

◆ countReactantOccurrences()

size_t gridfire::reaction::ReaclibReaction::countReactantOccurrences ( const fourdst::atomic::Species & species ) const

inlineoverridevirtual

Implements gridfire::reaction::Reaction.

◆ excess_energy()

double gridfire::reaction::ReaclibReaction::excess_energy ( ) const

nodiscard

Calculates the excess energy from the mass difference of reactants and products.

Returns: The excess energy in MeV.

◆ getRateCoefficients()

std::optional< std::vector< RateCoefficientSet > > gridfire::reaction::ReaclibReaction::getRateCoefficients ( ) const

nodiscardoverridevirtual

Implements gridfire::reaction::Reaction.

◆ hash()

uint64_t gridfire::reaction::ReaclibReaction::hash ( uint64_t seed ) const

nodiscardoverridevirtual

Computes a hash for the reaction based on its ID.

Parameters

seed	The seed for the hash function.

Returns: A 64-bit hash value.

Uses the XXHash64 algorithm on the reaction's ID string.

Implements gridfire::reaction::Reaction.

◆ id()

std::string_view gridfire::reaction::ReaclibReaction::id ( ) const

inlinenodiscardoverridevirtual

Gets the unique identifier of the reaction.

Returns: The reaction ID.

Implements gridfire::reaction::Reaction.

◆ is_reverse()

bool gridfire::reaction::ReaclibReaction::is_reverse ( ) const

inlinenodiscardoverridevirtual

Checks if this is a reverse reaction rate.

Returns: True if it is a reverse rate, false otherwise.

Implements gridfire::reaction::Reaction.

◆ num_species()

size_t gridfire::reaction::ReaclibReaction::num_species ( ) const

nodiscardoverridevirtual

Gets the number of unique species involved in the reaction.

Returns: The count of unique species.

Implements gridfire::reaction::Reaction.

◆ operator!=()

bool gridfire::reaction::ReaclibReaction::operator!= ( const ReaclibReaction & other ) const

inline

Compares this reaction with another for inequality.

Parameters

other The other Reaction to compare with.

Returns: True if the reactions are not equal.

◆ operator==()

bool gridfire::reaction::ReaclibReaction::operator== ( const ReaclibReaction & other ) const

inline

Compares this reaction with another for equality based on their IDs.

Parameters

other The other Reaction to compare with.

Returns: True if the reaction IDs are the same.

◆ peName()

virtual std::string_view gridfire::reaction::ReaclibReaction::peName ( ) const

inlinenodiscardvirtual

Gets the reaction name in (projectile, ejectile) notation.

Returns: The reaction name (e.g., "p(p,g)d").

◆ product_species()

std::unordered_set< Species > gridfire::reaction::ReaclibReaction::product_species ( ) const

nodiscardoverridevirtual

Gets a set of all unique product species.

Returns: An unordered_set of product species.

Implements gridfire::reaction::Reaction.

◆ products()

const std::vector< fourdst::atomic::Species > & gridfire::reaction::ReaclibReaction::products ( ) const

inlinenodiscardoverridevirtual

Gets the vector of product species.

Returns: A const reference to the vector of products.

Implements gridfire::reaction::Reaction.

◆ qValue()

double gridfire::reaction::ReaclibReaction::qValue ( ) const

inlinenodiscardoverridevirtual

Gets the Q-value of the reaction.

Returns: The Q-value in whatever units the reaction was defined in (usually MeV).

Implements gridfire::reaction::Reaction.

◆ rateCoefficients()

const RateCoefficientSet & gridfire::reaction::ReaclibReaction::rateCoefficients ( ) const

inlinenodiscard

Gets the set of rate coefficients.

Returns: A const reference to the RateCoefficientSet.

◆ reactant_species()

std::unordered_set< Species > gridfire::reaction::ReaclibReaction::reactant_species ( ) const

nodiscardoverridevirtual

Gets a set of all unique reactant species.

Returns: An unordered_set of reactant species.

Implements gridfire::reaction::Reaction.

◆ reactants()

const std::vector< fourdst::atomic::Species > & gridfire::reaction::ReaclibReaction::reactants ( ) const

inlinenodiscardoverridevirtual

Gets the vector of reactant species.

Returns: A const reference to the vector of reactants.

Implements gridfire::reaction::Reaction.

◆ sourceLabel()

std::string_view gridfire::reaction::ReaclibReaction::sourceLabel ( ) const

inlinenodiscard

Gets the source label for the rate data.

Returns: The source label (e.g., "wc12w", "st08").

◆ stoichiometry() [1/2]

std::unordered_map< Species, int > gridfire::reaction::ReaclibReaction::stoichiometry ( ) const

nodiscardoverridevirtual

Gets a map of all species to their stoichiometric coefficients.

Returns: An unordered_map from species to their integer coefficients.

Implements gridfire::reaction::Reaction.

◆ stoichiometry() [2/2]

int gridfire::reaction::ReaclibReaction::stoichiometry ( const fourdst::atomic::Species & species ) const

nodiscardoverridevirtual

Calculates the stoichiometric coefficient for a given species.

Parameters

species The species for which to find the coefficient.

Returns: The stoichiometric coefficient (negative for reactants, positive for products).

Implements gridfire::reaction::Reaction.

◆ type()

ReactionType gridfire::reaction::ReaclibReaction::type ( ) const

inlinenodiscardoverridevirtual

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

Returns: Enumerated reaction type for runtime dispatch and filtering.

Implements gridfire::reaction::Reaction.

Reimplemented in gridfire::reaction::WeakReaclibReaction.

Friends And Related Symbol Documentation

◆ operator<<

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

friend

Member Data Documentation

◆ m_chapter

int gridfire::reaction::ReaclibReaction::m_chapter

protected

Chapter number from the REACLIB database, defining the reaction structure.

◆ m_id

std::string gridfire::reaction::ReaclibReaction::m_id

protected

Unique identifier for the reaction (e.g., "h1+h1=>h2+e+nu").

◆ m_logger

quill::Logger* gridfire::reaction::ReaclibReaction::m_logger = fourdst::logging::LogManager::getInstance().getLogger("log")

protected

◆ m_peName

std::string gridfire::reaction::ReaclibReaction::m_peName

protected

Name of the reaction in (projectile, ejectile) notation (e.g. "p(p,g)d").

◆ m_products

std::unordered_map<fourdst::atomic::Species, size_t> gridfire::reaction::ReaclibReaction::m_products

protected

Products of the reaction.

◆ m_productsVec

std::optional<std::vector<fourdst::atomic::Species> > gridfire::reaction::ReaclibReaction::m_productsVec

mutableprotected

◆ m_qValue

double gridfire::reaction::ReaclibReaction::m_qValue = 0.0

protected

Q-value of the reaction in MeV.

◆ m_rateCoefficients

RateCoefficientSet gridfire::reaction::ReaclibReaction::m_rateCoefficients

protected

The seven rate coefficients.

◆ m_reactants

std::unordered_map<fourdst::atomic::Species, size_t> gridfire::reaction::ReaclibReaction::m_reactants

protected

Reactants of the reaction.

◆ m_reactantsVec

std::optional<std::vector<fourdst::atomic::Species> > gridfire::reaction::ReaclibReaction::m_reactantsVec

mutableprotected

◆ m_reverse

bool gridfire::reaction::ReaclibReaction::m_reverse = false

protected

Flag indicating if this is a reverse reaction rate.

◆ m_sourceLabel

std::string gridfire::reaction::ReaclibReaction::m_sourceLabel

protected

Source label for the rate data (e.g., "wc12w", "st08").

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

src/include/gridfire/reaction/reaction.h
src/lib/reaction/reaction.cpp

Public Member Functions

Protected Attributes

Private Member Functions

Friends

Constructor & Destructor Documentation

◆ ~ReaclibReaction()

◆ ReaclibReaction()

Member Function Documentation

◆ all_species()

◆ calculate_log_rate_partial_deriv_wrt_T9()

◆ calculate_rate() [1/3]

◆ calculate_rate() [2/3]

◆ calculate_rate() [3/3]

◆ chapter()

◆ clone()

◆ contains()

◆ contains_product()

◆ contains_reactant()

◆ countProductOccurrences()

◆ countReactantOccurrences()

◆ excess_energy()

◆ getRateCoefficients()

◆ hash()

◆ id()

◆ is_reverse()

◆ num_species()

◆ operator!=()

◆ operator==()

◆ peName()

◆ product_species()

◆ products()

◆ qValue()

◆ rateCoefficients()

◆ reactant_species()

◆ reactants()

◆ sourceLabel()

◆ stoichiometry() [1/2]

◆ stoichiometry() [2/2]

◆ type()

Friends And Related Symbol Documentation

◆ operator<<

Member Data Documentation

◆ m_chapter

◆ m_id

◆ m_logger

◆ m_peName

◆ m_products

◆ m_productsVec

◆ m_qValue

◆ m_rateCoefficients

◆ m_reactants

◆ m_reactantsVec

◆ m_reverse

◆ m_sourceLabel