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bindings.cpp
Go to the documentation of this file.
#include <pybind11/pybind11.h>
#include <pybind11/stl.h> // Needed for vectors, maps, sets, strings
#include <pybind11/stl_bind.h> // Needed for binding std::vector, std::map etc if needed directly
#include <string_view>
#include <vector>
#include "bindings.h"
#include "gridfire/reaction/reaction.h"
#include "gridfire/reaction/reaclib.h"
namespace py = pybind11;
void register_reaction_bindings(py::module &m) {
py::class_<gridfire::reaction::RateCoefficientSet>(m, "RateCoefficientSet")
.def(py::init<double, double, double, double, double, double, double>(),
py::arg("a0"), py::arg("a1"), py::arg("a2"), py::arg("a3"),
py::arg("a4"), py::arg("a5"), py::arg("a6"),
"Construct a RateCoefficientSet with the given parameters."
);
using fourdst::atomic::Species;
py::class_<gridfire::reaction::Reaction>(m, "Reaction")
.def(py::init<const std::string_view, const std::string_view, int, const std::vector<Species>&, const std::vector<Species>&, double, std::string_view, gridfire::reaction::RateCoefficientSet, bool>(),
py::arg("id"), py::arg("peName"), py::arg("chapter"),
py::arg("reactants"), py::arg("products"), py::arg("qValue"),
py::arg("label"), py::arg("sets"), py::arg("reverse") = false,
"Construct a Reaction with the given parameters.")
.def("calculate_rate", static_cast<double (gridfire::reaction::Reaction::*)(double) const>(&gridfire::reaction::Reaction::calculate_rate),
py::arg("T9"), "Calculate the reaction rate at a given temperature T9 (in units of 10^9 K).")
.def("peName", &gridfire::reaction::Reaction::peName,
"Get the reaction name in (projectile, ejectile) notation (e.g., 'p(p,g)d').")
.def("chapter", &gridfire::reaction::Reaction::chapter,
"Get the REACLIB chapter number defining the reaction structure.")
.def("sourceLabel", &gridfire::reaction::Reaction::sourceLabel,
"Get the source label for the rate data (e.g., 'wc12w', 'st08').")
.def("rateCoefficients", &gridfire::reaction::Reaction::rateCoefficients,
"get the set of rate coefficients.")
.def("contains", &gridfire::reaction::Reaction::contains,
py::arg("species"), "Check if the reaction contains a specific species.")
.def("contains_reactant", &gridfire::reaction::Reaction::contains_reactant,
"Check if the reaction contains a specific reactant species.")
.def("contains_product", &gridfire::reaction::Reaction::contains_product,
"Check if the reaction contains a specific product species.")
.def("all_species", &gridfire::reaction::Reaction::all_species,
"Get all species involved in the reaction (both reactants and products) as a set.")
.def("reactant_species", &gridfire::reaction::Reaction::reactant_species,
"Get the reactant species of the reaction as a set.")
.def("product_species", &gridfire::reaction::Reaction::product_species,
"Get the product species of the reaction as a set.")
.def("num_species", &gridfire::reaction::Reaction::num_species,
"Count the number of species in the reaction.")
.def("stoichiometry", static_cast<int (gridfire::reaction::Reaction::*)(const Species&) const>(&gridfire::reaction::Reaction::stoichiometry),
py::arg("species"),
"Get the stoichiometry of the reaction as a map from species to their coefficients.")
.def("stoichiometry", static_cast<std::unordered_map<Species, int> (gridfire::reaction::Reaction::*)() const>(&gridfire::reaction::Reaction::stoichiometry),
"Get the stoichiometry of the reaction as a map from species to their coefficients.")
.def("id", &gridfire::reaction::Reaction::id,
"Get the unique identifier of the reaction.")
.def("qValue", &gridfire::reaction::Reaction::qValue,
"Get the Q-value of the reaction in MeV.")
.def("reactants", &gridfire::reaction::Reaction::reactants,
"Get a list of reactant species in the reaction.")
.def("products", &gridfire::reaction::Reaction::products,
"Get a list of product species in the reaction.")
.def("is_reverse", &gridfire::reaction::Reaction::is_reverse,
"Check if this is a reverse reaction rate.")
.def("excess_energy", &gridfire::reaction::Reaction::excess_energy,
"Calculate the excess energy from the mass difference of reactants and products.")
.def("__eq__", &gridfire::reaction::Reaction::operator==,
"Equality operator for reactions based on their IDs.")
.def("__neq__", &gridfire::reaction::Reaction::operator!=,
"Inequality operator for reactions based on their IDs.")
.def("hash", &gridfire::reaction::Reaction::hash,
py::arg("seed") = 0,
"Compute a hash for the reaction based on its ID.")
.def("__repr__", [](const gridfire::reaction::Reaction& self) {
std::stringstream ss;
ss << self; // Use the existing operator<< for Reaction
return ss.str();
});
py::class_<gridfire::reaction::LogicalReaction, gridfire::reaction::Reaction>(m, "LogicalReaction")
.def(py::init<const std::vector<gridfire::reaction::Reaction>>(),
py::arg("reactions"),
"Construct a LogicalReaction from a vector of Reaction objects.")
.def("add_reaction", &gridfire::reaction::LogicalReaction::add_reaction,
py::arg("reaction"),
"Add another Reaction source to this logical reaction.")
.def("size", &gridfire::reaction::LogicalReaction::size,
"Get the number of source rates contributing to this logical reaction.")
.def("__len__", &gridfire::reaction::LogicalReaction::size,
"Overload len() to return the number of source rates.")
.def("sources", &gridfire::reaction::LogicalReaction::sources,
"Get the list of source labels for the aggregated rates.")
.def("calculate_rate", static_cast<double (gridfire::reaction::LogicalReaction::*)(double) const>(&gridfire::reaction::LogicalReaction::calculate_rate),
py::arg("T9"), "Calculate the reaction rate at a given temperature T9 (in units of 10^9 K).")
.def("calculate_forward_rate_log_derivative", &gridfire::reaction::LogicalReaction::calculate_forward_rate_log_derivative,
py::arg("T9"), "Calculate the forward rate log derivative at a given temperature T9 (in units of 10^9 K).");
py::class_<gridfire::reaction::LogicalReactionSet>(m, "LogicalReactionSet")
.def(py::init<const std::vector<gridfire::reaction::LogicalReaction>>(),
py::arg("reactions"),
"Construct a LogicalReactionSet from a vector of LogicalReaction objects.")
.def(py::init<>(),
"Default constructor for an empty LogicalReactionSet.")
.def(py::init<const gridfire::reaction::LogicalReactionSet&>(),
py::arg("other"),
"Copy constructor for LogicalReactionSet.")
.def("add_reaction", &gridfire::reaction::LogicalReactionSet::add_reaction,
py::arg("reaction"),
"Add a LogicalReaction to the set.")
.def("remove_reaction", &gridfire::reaction::LogicalReactionSet::remove_reaction,
py::arg("reaction"),
"Remove a LogicalReaction from the set.")
.def("contains", py::overload_cast<const std::string_view&>(&gridfire::reaction::LogicalReactionSet::contains, py::const_),
py::arg("id"),
"Check if the set contains a specific LogicalReaction.")
.def("contains", py::overload_cast<const gridfire::reaction::Reaction&>(&gridfire::reaction::LogicalReactionSet::contains, py::const_),
py::arg("reaction"),
"Check if the set contains a specific Reaction.")
.def("size", &gridfire::reaction::LogicalReactionSet::size,
"Get the number of LogicalReactions in the set.")
.def("__len__", &gridfire::reaction::LogicalReactionSet::size,
"Overload len() to return the number of LogicalReactions.")
.def("clear", &gridfire::reaction::LogicalReactionSet::clear,
"Remove all LogicalReactions from the set.")
.def("containes_species", &gridfire::reaction::LogicalReactionSet::contains_species,
py::arg("species"),
"Check if any reaction in the set involves the given species.")
.def("contains_reactant", &gridfire::reaction::LogicalReactionSet::contains_reactant,
py::arg("species"),
"Check if any reaction in the set has the species as a reactant.")
.def("contains_product", &gridfire::reaction::LogicalReactionSet::contains_product,
py::arg("species"),
"Check if any reaction in the set has the species as a product.")
.def("__getitem__", py::overload_cast<size_t>(&gridfire::reaction::LogicalReactionSet::operator[], py::const_),
py::arg("index"),
"Get a LogicalReaction by index.")
.def("__getitem___", py::overload_cast<const std::string_view&>(&gridfire::reaction::LogicalReactionSet::operator[], py::const_),
py::arg("id"),
"Get a LogicalReaction by its ID.")
.def("__eq__", &gridfire::reaction::LogicalReactionSet::operator==,
py::arg("LogicalReactionSet"),
"Equality operator for LogicalReactionSets based on their contents.")
.def("__ne__", &gridfire::reaction::LogicalReactionSet::operator!=,
py::arg("LogicalReactionSet"),
"Inequality operator for LogicalReactionSets based on their contents.")
.def("hash", &gridfire::reaction::LogicalReactionSet::hash,
py::arg("seed") = 0,
"Compute a hash for the LogicalReactionSet based on its contents."
)
.def("__repr__", [](const gridfire::reaction::LogicalReactionSet& self) {
std::stringstream ss;
ss << self;
return ss.str();
})
.def("getReactionSetSpecies", &gridfire::reaction::LogicalReactionSet::getReactionSetSpecies,
"Get all species involved in the reactions of the set as a set of Species objects.");
m.def("packReactionSetToLogicalReactionSet",
&gridfire::reaction::packReactionSetToLogicalReactionSet,
py::arg("reactionSet"),
"Convert a ReactionSet to a LogicalReactionSet by aggregating reactions with the same peName."
);
m.def("get_all_reactions", &gridfire::reaclib::get_all_reactions,
"Get all reactions from the REACLIB database.");
}
gridfire::reaction::LogicalReaction
Represents a "logical" reaction that aggregates rates from multiple sources.
Definition reaction.h:310
gridfire::reaction::LogicalReaction::add_reaction
void add_reaction(const Reaction &reaction)
Adds another Reaction source to this logical reaction.
Definition reaction.cpp:192
gridfire::reaction::LogicalReaction::calculate_rate
double calculate_rate(const double T9) const override
Calculates the total reaction rate by summing all source rates.
Definition reaction.cpp:214
gridfire::reaction::LogicalReaction::calculate_forward_rate_log_derivative
virtual double calculate_forward_rate_log_derivative(const double T9) const override
Definition reaction.cpp:218
gridfire::reaction::LogicalReaction::sources
std::vector< std::string > sources() const
Gets the list of source labels for the aggregated rates.
Definition reaction.h:337
gridfire::reaction::LogicalReaction::size
size_t size() const
Gets the number of source rates contributing to this logical reaction.
Definition reaction.h:331
gridfire::reaction::Reaction
Represents a single nuclear reaction from a specific data source.
Definition reaction.h:72
gridfire::reaction::Reaction::product_species
std::unordered_set< fourdst::atomic::Species > product_species() const
Gets a set of all unique product species.
Definition reaction.cpp:106
gridfire::reaction::Reaction::contains_product
bool contains_product(const fourdst::atomic::Species &species) const
Checks if the reaction involves a given species as a product.
Definition reaction.cpp:82
gridfire::reaction::Reaction::id
std::string_view id() const
Gets the unique identifier of the reaction.
Definition reaction.h:204
gridfire::reaction::Reaction::reactants
const std::vector< fourdst::atomic::Species > & reactants() const
Gets the vector of reactant species.
Definition reaction.h:216
gridfire::reaction::Reaction::num_species
size_t num_species() const
Gets the number of unique species involved in the reaction.
Definition reaction.cpp:129
gridfire::reaction::Reaction::sourceLabel
std::string_view sourceLabel() const
Gets the source label for the rate data.
Definition reaction.h:134
gridfire::reaction::Reaction::chapter
int chapter() const
Gets the REACLIB chapter number.
Definition reaction.h:128
gridfire::reaction::Reaction::products
const std::vector< fourdst::atomic::Species > & products() const
Gets the vector of product species.
Definition reaction.h:222
gridfire::reaction::Reaction::peName
virtual std::string_view peName() const
Gets the reaction name in (projectile, ejectile) notation.
Definition reaction.h:122
gridfire::reaction::Reaction::all_species
std::unordered_set< fourdst::atomic::Species > all_species() const
Gets a set of all unique species involved in the reaction.
Definition reaction.cpp:91
gridfire::reaction::Reaction::reactant_species
std::unordered_set< fourdst::atomic::Species > reactant_species() const
Gets a set of all unique reactant species.
Definition reaction.cpp:98
gridfire::reaction::Reaction::rateCoefficients
const RateCoefficientSet & rateCoefficients() const
Gets the set of rate coefficients.
Definition reaction.h:140
gridfire::reaction::Reaction::excess_energy
double excess_energy() const
Calculates the excess energy from the mass difference of reactants and products.
Definition reaction.cpp:144
gridfire::reaction::Reaction::is_reverse
bool is_reverse() const
Checks if this is a reverse reaction rate.
Definition reaction.h:228
gridfire::reaction::Reaction::stoichiometry
int stoichiometry(const fourdst::atomic::Species &species) const
Calculates the stoichiometric coefficient for a given species.
gridfire::reaction::Reaction::contains
bool contains(const fourdst::atomic::Species &species) const
Checks if the reaction involves a given species as a reactant or product.
Definition reaction.cpp:68
gridfire::reaction::Reaction::contains_reactant
bool contains_reactant(const fourdst::atomic::Species &species) const
Checks if the reaction involves a given species as a reactant.
Definition reaction.cpp:73
gridfire::reaction::Reaction::qValue
double qValue() const
Gets the Q-value of the reaction.
Definition reaction.h:210
gridfire::reaction::Reaction::calculate_rate
virtual double calculate_rate(const double T9) const
Calculates the reaction rate for a given temperature.
Definition reaction.cpp:39
gridfire::reaction::Reaction::hash
uint64_t hash(uint64_t seed=0) const
Computes a hash for the reaction based on its ID.
Definition reaction.cpp:157
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::clear
void clear()
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::getReactionSetSpecies
std::unordered_set< fourdst::atomic::Species > getReactionSetSpecies() const
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::hash
uint64_t hash(uint64_t seed=0) const
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::add_reaction
void add_reaction(LogicalReaction reaction)
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::contains_product
bool contains_product(const fourdst::atomic::Species &species) const
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::size
size_t size() const
Definition reaction.h:459
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::contains
bool contains(const std::string_view &id) const
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::remove_reaction
void remove_reaction(const LogicalReaction &reaction)
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::contains_reactant
bool contains_reactant(const fourdst::atomic::Species &species) const
gridfire::reaction::TemplatedReactionSet< LogicalReaction >::contains_species
bool contains_species(const fourdst::atomic::Species &species) const
gridfire::reaclib::get_all_reactions
const reaction::LogicalReactionSet & get_all_reactions()
Provides global access to the fully initialized REACLIB reaction set.
Definition reaclib.cpp:138
gridfire::reaction::LogicalReactionSet
TemplatedReactionSet< LogicalReaction > LogicalReactionSet
A set of logical reactions.
Definition reaction.h:563
gridfire::reaction::packReactionSetToLogicalReactionSet
LogicalReactionSet packReactionSetToLogicalReactionSet(const ReactionSet &reactionSet)
Definition reaction.cpp:273
reaclib.h
register_reaction_bindings
void register_reaction_bindings(py::module &m)
Definition bindings.cpp:16
bindings.h
reaction.h
Defines classes for representing and managing nuclear reactions.
gridfire::reaction::RateCoefficientSet
Holds the seven coefficients for the REACLIB rate equation.
Definition reaction.h:33