Represents a "logical" reaction that aggregates rates from multiple sources. More...

#include <reaction.h>

Inheritance diagram for gridfire::reaction::LogicalReaclibReaction:

Collaboration diagram for gridfire::reaction::LogicalReaclibReaction:

Public Member Functions
	LogicalReaclibReaction (const std::vector< std::unique_ptr< ReaclibReaction > > &reactions)
	Constructs a LogicalReaction from a vector of `Reaction` objects. Implicitly assumes that the logical reaction is for a forward (i.e. not reverse) reaction.

	LogicalReaclibReaction (const std::vector< std::unique_ptr< ReaclibReaction > > &reactions, bool reverse)

void	add_reaction (const ReaclibReaction &reaction)
	Adds another `Reaction` source to this logical reaction.

size_t	size () const
	Gets the number of source rates contributing to this logical reaction.

std::vector< std::string >	sources () const
	Gets the list of source labels for the aggregated rates.

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 total reaction rate by summing all source rates.

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.

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

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

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 total reaction rate using CppAD types.

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

Iterators
Provides iterators to loop over the rate coefficient sets.
auto	begin ()

auto	begin () const

auto	end ()

auto	end () const

Public Member Functions inherited from gridfire::reaction::ReaclibReaction
	~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).

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

Private Attributes
std::vector< std::string >	m_sources
	List of source labels.

std::vector< RateCoefficientSet >	m_rates
	List of rate coefficient sets from each source.

bool	m_weak = false

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

Additional Inherited Members
Protected Attributes inherited from gridfire::reaction::ReaclibReaction
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.

Detailed Description

Represents a "logical" reaction that aggregates rates from multiple sources.

A LogicalReaclibReaction shares the same reactants and products but combines rates from different evaluations (e.g., "wc12" and "st08" for the same physical reaction). The total rate is the sum of the individual rates. It inherits from Reaction, using the properties of the first provided reaction as its base properties (reactants, products, Q-value, etc.).

Constructor & Destructor Documentation

◆ LogicalReaclibReaction() [1/2]

gridfire::reaction::LogicalReaclibReaction::LogicalReaclibReaction ( const std::vector< std::unique_ptr< ReaclibReaction > > & reactions )

explicit

Constructs a LogicalReaction from a vector of Reaction objects. Implicitly assumes that the logical reaction is for a forward (i.e. not reverse) reaction.

Parameters

reactions A vector of reactions that represent the same logical process.

Exceptions

std::runtime_error if the provided reactions have inconsistent Q-values.

◆ LogicalReaclibReaction() [2/2]

gridfire::reaction::LogicalReaclibReaction::LogicalReaclibReaction	(	const std::vector< std::unique_ptr< ReaclibReaction > > &	reactions,
		bool	reverse
	)

explicit

@breif Constructs a LogicalReaction from a vector of Reaction objects and allows the user to specify if the logical set is for a reverse reaction explicitly

Parameters

reactions	A vector of reactions that represent the same logical process
reverse	A flag to control if this logical reaction is reverse or not

Returns: std::runtime_error if the provided reactions have inconsistent Q-values.

Member Function Documentation

◆ add_reaction()

void gridfire::reaction::LogicalReaclibReaction::add_reaction ( const ReaclibReaction & reaction )

Adds another Reaction source to this logical reaction.

Parameters

reaction The reaction to add.

Exceptions

std::runtime_error if the reaction has a different peName, a duplicate source label, or an inconsistent Q-value.

◆ begin() [1/2]

auto gridfire::reaction::LogicalReaclibReaction::begin ( )

inline

◆ begin() [2/2]

auto gridfire::reaction::LogicalReaclibReaction::begin ( ) const

inline

◆ calculate_log_rate_partial_deriv_wrt_T9()

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

overridevirtual

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::LogicalReaclibReaction::calculate_rate ( const T T9 ) const

inlineprivate

Template implementation for calculating the total 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 total calculated reaction rate.

This method iterates through all stored RateCoefficientSets, calculates the rate for each, and returns their sum.

◆ calculate_rate() [2/3]

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

overridevirtual

Calculates the total reaction rate using CppAD types.

Parameters

T9	The temperature in units of 10^9 K, as a CppAD::AD<double>.
rho
Ye
mue
Y
index_to_species_map

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

Implements gridfire::reaction::Reaction.

◆ calculate_rate() [3/3]

double gridfire::reaction::LogicalReaclibReaction::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

overridevirtual

Calculates the total reaction rate by summing all source rates.

Parameters

T9	The temperature in units of 10^9 K.
rho
Ye
mue
Y
index_to_species_map

Returns: The total calculated reaction rate.

Implements gridfire::reaction::Reaction.

◆ clone()

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

overridevirtual

Polymorphic deep copy.

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

Implements gridfire::reaction::Reaction.

◆ end() [1/2]

auto gridfire::reaction::LogicalReaclibReaction::end ( )

inline

◆ end() [2/2]

auto gridfire::reaction::LogicalReaclibReaction::end ( ) const

inline

◆ getRateCoefficients()

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

overridevirtual

Implements gridfire::reaction::Reaction.

◆ size()

size_t gridfire::reaction::LogicalReaclibReaction::size ( ) const

inline

Gets the number of source rates contributing to this logical reaction.

Returns: The number of aggregated rates.

◆ sources()

std::vector< std::string > gridfire::reaction::LogicalReaclibReaction::sources ( ) const

inline

Gets the list of source labels for the aggregated rates.

Returns: A vector of source label strings.

◆ type()

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

inlineoverridevirtual

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

Returns: Enumerated reaction type for runtime dispatch and filtering.

Implements gridfire::reaction::Reaction.

Friends And Related Symbol Documentation

◆ operator<<

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

friend

Member Data Documentation

◆ m_rates

std::vector<RateCoefficientSet> gridfire::reaction::LogicalReaclibReaction::m_rates

private

List of rate coefficient sets from each source.

◆ m_sources

std::vector<std::string> gridfire::reaction::LogicalReaclibReaction::m_sources

private

List of source labels.

◆ m_weak

bool gridfire::reaction::LogicalReaclibReaction::m_weak = false

private

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

Private Member Functions

Private Attributes

Friends

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LogicalReaclibReaction() [1/2]

◆ LogicalReaclibReaction() [2/2]

Member Function Documentation

◆ add_reaction()

◆ begin() [1/2]

◆ begin() [2/2]

◆ calculate_log_rate_partial_deriv_wrt_T9()

◆ calculate_rate() [1/3]

◆ calculate_rate() [2/3]

◆ calculate_rate() [3/3]

◆ clone()

◆ end() [1/2]

◆ end() [2/2]

◆ getRateCoefficients()

◆ size()

◆ sources()

◆ type()

Friends And Related Symbol Documentation

◆ operator<<

Member Data Documentation

◆ m_rates

◆ m_sources

◆ m_weak