feat(python): added robust python bindings covering the entire codebase
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171
src/python/reaction/bindings.cpp
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171
src/python/reaction/bindings.cpp
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#include <pybind11/pybind11.h>
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#include <pybind11/stl.h> // Needed for vectors, maps, sets, strings
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#include <pybind11/stl_bind.h> // Needed for binding std::vector, std::map etc if needed directly
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#include <string_view>
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#include <vector>
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#include "bindings.h"
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#include "gridfire/reaction/reaction.h"
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#include "gridfire/reaction/reaclib.h"
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namespace py = pybind11;
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void register_reaction_bindings(py::module &m) {
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py::class_<gridfire::reaction::RateCoefficientSet>(m, "RateCoefficientSet")
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.def(py::init<double, double, double, double, double, double, double>(),
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py::arg("a0"), py::arg("a1"), py::arg("a2"), py::arg("a3"),
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py::arg("a4"), py::arg("a5"), py::arg("a6"),
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"Construct a RateCoefficientSet with the given parameters."
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);
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using fourdst::atomic::Species;
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py::class_<gridfire::reaction::Reaction>(m, "Reaction")
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.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>(),
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py::arg("id"), py::arg("peName"), py::arg("chapter"),
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py::arg("reactants"), py::arg("products"), py::arg("qValue"),
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py::arg("label"), py::arg("sets"), py::arg("reverse") = false,
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"Construct a Reaction with the given parameters.")
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.def("calculate_rate", static_cast<double (gridfire::reaction::Reaction::*)(double) const>(&gridfire::reaction::Reaction::calculate_rate),
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py::arg("T9"), "Calculate the reaction rate at a given temperature T9 (in units of 10^9 K).")
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.def("peName", &gridfire::reaction::Reaction::peName,
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"Get the reaction name in (projectile, ejectile) notation (e.g., 'p(p,g)d').")
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.def("chapter", &gridfire::reaction::Reaction::chapter,
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"Get the REACLIB chapter number defining the reaction structure.")
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.def("sourceLabel", &gridfire::reaction::Reaction::sourceLabel,
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"Get the source label for the rate data (e.g., 'wc12w', 'st08').")
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.def("rateCoefficients", &gridfire::reaction::Reaction::rateCoefficients,
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"get the set of rate coefficients.")
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.def("contains", &gridfire::reaction::Reaction::contains,
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py::arg("species"), "Check if the reaction contains a specific species.")
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.def("contains_reactant", &gridfire::reaction::Reaction::contains_reactant,
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"Check if the reaction contains a specific reactant species.")
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.def("contains_product", &gridfire::reaction::Reaction::contains_product,
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"Check if the reaction contains a specific product species.")
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.def("all_species", &gridfire::reaction::Reaction::all_species,
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"Get all species involved in the reaction (both reactants and products) as a set.")
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.def("reactant_species", &gridfire::reaction::Reaction::reactant_species,
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"Get the reactant species of the reaction as a set.")
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.def("product_species", &gridfire::reaction::Reaction::product_species,
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"Get the product species of the reaction as a set.")
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.def("num_species", &gridfire::reaction::Reaction::num_species,
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"Count the number of species in the reaction.")
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.def("stoichiometry", static_cast<int (gridfire::reaction::Reaction::*)(const Species&) const>(&gridfire::reaction::Reaction::stoichiometry),
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py::arg("species"),
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"Get the stoichiometry of the reaction as a map from species to their coefficients.")
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.def("stoichiometry", static_cast<std::unordered_map<Species, int> (gridfire::reaction::Reaction::*)() const>(&gridfire::reaction::Reaction::stoichiometry),
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"Get the stoichiometry of the reaction as a map from species to their coefficients.")
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.def("id", &gridfire::reaction::Reaction::id,
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"Get the unique identifier of the reaction.")
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.def("qValue", &gridfire::reaction::Reaction::qValue,
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"Get the Q-value of the reaction in MeV.")
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.def("reactants", &gridfire::reaction::Reaction::reactants,
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"Get a list of reactant species in the reaction.")
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.def("products", &gridfire::reaction::Reaction::products,
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"Get a list of product species in the reaction.")
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.def("is_reverse", &gridfire::reaction::Reaction::is_reverse,
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"Check if this is a reverse reaction rate.")
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.def("excess_energy", &gridfire::reaction::Reaction::excess_energy,
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"Calculate the excess energy from the mass difference of reactants and products.")
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.def("__eq__", &gridfire::reaction::Reaction::operator==,
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"Equality operator for reactions based on their IDs.")
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.def("__neq__", &gridfire::reaction::Reaction::operator!=,
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"Inequality operator for reactions based on their IDs.")
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.def("hash", &gridfire::reaction::Reaction::hash,
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py::arg("seed") = 0,
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"Compute a hash for the reaction based on its ID.")
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.def("__repr__", [](const gridfire::reaction::Reaction& self) {
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std::stringstream ss;
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ss << self; // Use the existing operator<< for Reaction
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return ss.str();
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});
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py::class_<gridfire::reaction::LogicalReaction, gridfire::reaction::Reaction>(m, "LogicalReaction")
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.def(py::init<const std::vector<gridfire::reaction::Reaction>>(),
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py::arg("reactions"),
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"Construct a LogicalReaction from a vector of Reaction objects.")
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.def("add_reaction", &gridfire::reaction::LogicalReaction::add_reaction,
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py::arg("reaction"),
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"Add another Reaction source to this logical reaction.")
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.def("size", &gridfire::reaction::LogicalReaction::size,
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"Get the number of source rates contributing to this logical reaction.")
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.def("__len__", &gridfire::reaction::LogicalReaction::size,
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"Overload len() to return the number of source rates.")
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.def("sources", &gridfire::reaction::LogicalReaction::sources,
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"Get the list of source labels for the aggregated rates.")
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.def("calculate_rate", static_cast<double (gridfire::reaction::LogicalReaction::*)(double) const>(&gridfire::reaction::LogicalReaction::calculate_rate),
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py::arg("T9"), "Calculate the reaction rate at a given temperature T9 (in units of 10^9 K).")
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.def("calculate_forward_rate_log_derivative", &gridfire::reaction::LogicalReaction::calculate_forward_rate_log_derivative,
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py::arg("T9"), "Calculate the forward rate log derivative at a given temperature T9 (in units of 10^9 K).");
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py::class_<gridfire::reaction::LogicalReactionSet>(m, "LogicalReactionSet")
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.def(py::init<const std::vector<gridfire::reaction::LogicalReaction>>(),
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py::arg("reactions"),
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"Construct a LogicalReactionSet from a vector of LogicalReaction objects.")
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.def(py::init<>(),
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"Default constructor for an empty LogicalReactionSet.")
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.def(py::init<const gridfire::reaction::LogicalReactionSet&>(),
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py::arg("other"),
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"Copy constructor for LogicalReactionSet.")
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.def("add_reaction", &gridfire::reaction::LogicalReactionSet::add_reaction,
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py::arg("reaction"),
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"Add a LogicalReaction to the set.")
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.def("remove_reaction", &gridfire::reaction::LogicalReactionSet::remove_reaction,
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py::arg("reaction"),
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"Remove a LogicalReaction from the set.")
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.def("contains", py::overload_cast<const std::string_view&>(&gridfire::reaction::LogicalReactionSet::contains, py::const_),
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py::arg("id"),
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"Check if the set contains a specific LogicalReaction.")
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.def("contains", py::overload_cast<const gridfire::reaction::Reaction&>(&gridfire::reaction::LogicalReactionSet::contains, py::const_),
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py::arg("reaction"),
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"Check if the set contains a specific Reaction.")
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.def("size", &gridfire::reaction::LogicalReactionSet::size,
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"Get the number of LogicalReactions in the set.")
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.def("__len__", &gridfire::reaction::LogicalReactionSet::size,
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"Overload len() to return the number of LogicalReactions.")
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.def("clear", &gridfire::reaction::LogicalReactionSet::clear,
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"Remove all LogicalReactions from the set.")
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.def("containes_species", &gridfire::reaction::LogicalReactionSet::contains_species,
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py::arg("species"),
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"Check if any reaction in the set involves the given species.")
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.def("contains_reactant", &gridfire::reaction::LogicalReactionSet::contains_reactant,
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py::arg("species"),
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"Check if any reaction in the set has the species as a reactant.")
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.def("contains_product", &gridfire::reaction::LogicalReactionSet::contains_product,
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py::arg("species"),
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"Check if any reaction in the set has the species as a product.")
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.def("__getitem__", py::overload_cast<size_t>(&gridfire::reaction::LogicalReactionSet::operator[], py::const_),
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py::arg("index"),
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"Get a LogicalReaction by index.")
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.def("__getitem___", py::overload_cast<const std::string_view&>(&gridfire::reaction::LogicalReactionSet::operator[], py::const_),
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py::arg("id"),
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"Get a LogicalReaction by its ID.")
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.def("__eq__", &gridfire::reaction::LogicalReactionSet::operator==,
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py::arg("LogicalReactionSet"),
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"Equality operator for LogicalReactionSets based on their contents.")
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.def("__ne__", &gridfire::reaction::LogicalReactionSet::operator!=,
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py::arg("LogicalReactionSet"),
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"Inequality operator for LogicalReactionSets based on their contents.")
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.def("hash", &gridfire::reaction::LogicalReactionSet::hash,
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py::arg("seed") = 0,
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"Compute a hash for the LogicalReactionSet based on its contents."
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)
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.def("__repr__", [](const gridfire::reaction::LogicalReactionSet& self) {
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std::stringstream ss;
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ss << self;
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return ss.str();
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})
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.def("getReactionSetSpecies", &gridfire::reaction::LogicalReactionSet::getReactionSetSpecies,
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"Get all species involved in the reactions of the set as a set of Species objects.");
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m.def("packReactionSetToLogicalReactionSet",
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&gridfire::reaction::packReactionSetToLogicalReactionSet,
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py::arg("reactionSet"),
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"Convert a ReactionSet to a LogicalReactionSet by aggregating reactions with the same peName."
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);
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m.def("get_all_reactions", &gridfire::reaclib::get_all_reactions,
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"Get all reactions from the REACLIB database.");
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}
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