refactor(reaction): refactored to an abstract reaction class in prep for weak reactions
This commit is contained in:
@@ -1,6 +1,6 @@
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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 <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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@@ -22,150 +22,332 @@ void register_reaction_bindings(py::module &m) {
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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::class_<gridfire::reaction::ReaclibReaction>(m, "ReaclibReaction")
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.def(
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py::init<
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const std::string_view,
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const std::string_view,
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int,
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const std::vector<Species>&,
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const std::vector<Species>&,
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double, std::string_view,
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gridfire::reaction::RateCoefficientSet,
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bool
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>(),
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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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py::arg("peName"),
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py::arg("chapter"),
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py::arg("reactants"),
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py::arg("products"),
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py::arg("qValue"),
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py::arg("label"),
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py::arg("sets"),
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py::arg("reverse") = false,
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"Construct a Reaction with the given parameters."
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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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.def(
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"calculate_rate",
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[](const gridfire::reaction::ReaclibReaction& self, const double T9, const double rho, const std::vector<double>& Y) -> double {
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return self.calculate_rate(T9, rho, Y);
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},
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py::arg("T9"),
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py::arg("rho"),
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py::arg("Y"),
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"Calculate the reaction rate at a given temperature T9 (in units of 10^9 K)."
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)
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.def(
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"peName",
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&gridfire::reaction::ReaclibReaction::peName,
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"Get the reaction name in (projectile, ejectile) notation (e.g., 'p(p,g)d')."
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)
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.def(
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"chapter",
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&gridfire::reaction::ReaclibReaction::chapter,
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"Get the REACLIB chapter number defining the reaction structure."
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)
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.def(
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"sourceLabel",
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&gridfire::reaction::ReaclibReaction::sourceLabel,
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"Get the source label for the rate data (e.g., 'wc12w', 'st08')."
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)
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.def(
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"rateCoefficients",
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&gridfire::reaction::ReaclibReaction::rateCoefficients,
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"get the set of rate coefficients."
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)
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.def(
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"contains",
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&gridfire::reaction::ReaclibReaction::contains,
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py::arg("species"),
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"Check if the reaction contains a specific species."
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)
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.def(
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"contains_reactant",
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&gridfire::reaction::ReaclibReaction::contains_reactant,
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"Check if the reaction contains a specific reactant species."
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)
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.def(
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"contains_product",
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&gridfire::reaction::ReaclibReaction::contains_product,
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"Check if the reaction contains a specific product species."
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)
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.def(
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"all_species",
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&gridfire::reaction::ReaclibReaction::all_species,
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"Get all species involved in the reaction (both reactants and products) as a set."
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)
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.def(
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"reactant_species",
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&gridfire::reaction::ReaclibReaction::reactant_species,
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"Get the reactant species of the reaction as a set."
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)
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.def(
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"product_species",
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&gridfire::reaction::ReaclibReaction::product_species,
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"Get the product species of the reaction as a set."
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)
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.def(
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"num_species",
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&gridfire::reaction::ReaclibReaction::num_species,
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"Count the number of species in the reaction."
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)
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.def(
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"stoichiometry",
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[](const gridfire::reaction::ReaclibReaction& self, const Species& species) -> int {
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return self.stoichiometry(species);
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},
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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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)
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.def(
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"stoichiometry",
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[](const gridfire::reaction::ReaclibReaction& self) -> std::unordered_map<Species, int> {
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return self.stoichiometry();
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},
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"Get the stoichiometry of the reaction as a map from species to their coefficients."
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)
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.def(
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"id",
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&gridfire::reaction::ReaclibReaction::id,
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"Get the unique identifier of the reaction."
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)
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.def(
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"qValue",
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&gridfire::reaction::ReaclibReaction::qValue,
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"Get the Q-value of the reaction in MeV."
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)
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.def(
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"reactants",
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&gridfire::reaction::ReaclibReaction::reactants,
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"Get a list of reactant species in the reaction."
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)
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.def(
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"products",
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&gridfire::reaction::ReaclibReaction::products,
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"Get a list of product species in the reaction."
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)
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.def(
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"is_reverse",
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&gridfire::reaction::ReaclibReaction::is_reverse,
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"Check if this is a reverse reaction rate."
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)
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.def(
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"excess_energy",
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&gridfire::reaction::ReaclibReaction::excess_energy,
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"Calculate the excess energy from the mass difference of reactants and products."
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)
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.def(
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"__eq__",
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&gridfire::reaction::ReaclibReaction::operator==,
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"Equality operator for reactions based on their IDs."
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)
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.def(
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"__neq__",
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&gridfire::reaction::ReaclibReaction::operator!=,
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"Inequality operator for reactions based on their IDs."
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)
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.def(
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"hash",
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&gridfire::reaction::ReaclibReaction::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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)
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.def(
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"__repr__",
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[](const gridfire::reaction::ReaclibReaction& 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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);
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m.def("packReactionSetToLogicalReactionSet",
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&gridfire::reaction::packReactionSetToLogicalReactionSet,
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py::class_<gridfire::reaction::LogicalReaclibReaction, gridfire::reaction::ReaclibReaction>(m, "LogicalReaclibReaction")
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.def(
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py::init<const std::vector<gridfire::reaction::Reaction>>(),
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py::arg("reactions"),
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"Construct a LogicalReaclibReaction from a vector of Reaction objects."
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)
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.def(
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"add_reaction",
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&gridfire::reaction::LogicalReaclibReaction::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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)
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.def(
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"size",
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&gridfire::reaction::LogicalReaclibReaction::size,
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"Get the number of source rates contributing to this logical reaction."
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)
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.def(
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"__len__",
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&gridfire::reaction::LogicalReaclibReaction::size,
|
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"Overload len() to return the number of source rates."
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)
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.def(
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"sources",
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&gridfire::reaction::LogicalReaclibReaction::sources,
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"Get the list of source labels for the aggregated rates."
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)
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.def(
|
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"calculate_rate",
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[](const gridfire::reaction::LogicalReaclibReaction& self, const double T9, const double rho, const std::vector<double>& Y) -> double {
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return self.calculate_rate(T9, rho, Y);
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},
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py::arg("T9"),
|
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"Calculate the reaction rate at a given temperature T9 (in units of 10^9 K)."
|
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)
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.def(
|
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"calculate_forward_rate_log_derivative",
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&gridfire::reaction::LogicalReaclibReaction::calculate_forward_rate_log_derivative,
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py::arg("T9"),
|
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"Calculate the forward rate log derivative at a given temperature T9 (in units of 10^9 K)."
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);
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py::class_<gridfire::reaction::ReactionSet>(m, "ReactionSet")
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// TODO: Fix the constructor to accept a vector of unique ptrs to Reaclib Reactions
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.def(
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py::init<const std::vector<gridfire::reaction::Reaction>>(),
|
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py::arg("reactions"),
|
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"Construct a LogicalReactionSet from a vector of LogicalReaclibReaction objects."
|
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)
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.def(
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py::init<>(),
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"Default constructor for an empty LogicalReactionSet."
|
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)
|
||||
.def(
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py::init<const gridfire::reaction::ReactionSet&>(),
|
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py::arg("other"),
|
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"Copy constructor for LogicalReactionSet."
|
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)
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.def(
|
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"add_reaction",
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py::overload_cast<const gridfire::reaction::Reaction&>(&gridfire::reaction::ReactionSet::add_reaction),
|
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py::arg("reaction"),
|
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"Add a LogicalReaclibReaction to the set."
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)
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.def(
|
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"remove_reaction",
|
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&gridfire::reaction::ReactionSet::remove_reaction,
|
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py::arg("reaction"),
|
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"Remove a LogicalReaclibReaction from the set."
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||||
)
|
||||
.def(
|
||||
"contains",
|
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py::overload_cast<const std::string_view&>(&gridfire::reaction::ReactionSet::contains, py::const_),
|
||||
py::arg("id"),
|
||||
"Check if the set contains a specific LogicalReaclibReaction."
|
||||
)
|
||||
.def(
|
||||
"contains",
|
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py::overload_cast<const gridfire::reaction::Reaction&>(&gridfire::reaction::ReactionSet::contains, py::const_),
|
||||
py::arg("reaction"),
|
||||
"Check if the set contains a specific Reaction."
|
||||
)
|
||||
.def(
|
||||
"size",
|
||||
&gridfire::reaction::ReactionSet::size,
|
||||
"Get the number of LogicalReactions in the set."
|
||||
)
|
||||
.def(
|
||||
"__len__", &gridfire::reaction::ReactionSet::size,
|
||||
"Overload len() to return the number of LogicalReactions."
|
||||
)
|
||||
.def(
|
||||
"clear",
|
||||
&gridfire::reaction::ReactionSet::clear,
|
||||
"Remove all LogicalReactions from the set."
|
||||
)
|
||||
.def("contains_species",
|
||||
&gridfire::reaction::ReactionSet::contains_species,
|
||||
py::arg("species"),
|
||||
"Check if any reaction in the set involves the given species."
|
||||
)
|
||||
.def(
|
||||
"contains_reactant",
|
||||
&gridfire::reaction::ReactionSet::contains_reactant,
|
||||
py::arg("species"),
|
||||
"Check if any reaction in the set has the species as a reactant."
|
||||
)
|
||||
.def(
|
||||
"contains_product",
|
||||
&gridfire::reaction::ReactionSet::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::ReactionSet::operator[], py::const_),
|
||||
py::arg("index"),
|
||||
"Get a LogicalReaclibReaction by index."
|
||||
)
|
||||
.def(
|
||||
"__getitem___",
|
||||
py::overload_cast<const std::string_view&>(&gridfire::reaction::ReactionSet::operator[], py::const_),
|
||||
py::arg("id"),
|
||||
"Get a LogicalReaclibReaction by its ID."
|
||||
)
|
||||
.def(
|
||||
"__eq__",
|
||||
&gridfire::reaction::ReactionSet::operator==,
|
||||
py::arg("LogicalReactionSet"),
|
||||
"Equality operator for LogicalReactionSets based on their contents."
|
||||
)
|
||||
.def(
|
||||
"__ne__",
|
||||
&gridfire::reaction::ReactionSet::operator!=,
|
||||
py::arg("LogicalReactionSet"),
|
||||
"Inequality operator for LogicalReactionSets based on their contents."
|
||||
)
|
||||
.def(
|
||||
"hash",
|
||||
&gridfire::reaction::ReactionSet::hash,
|
||||
py::arg("seed") = 0,
|
||||
"Compute a hash for the LogicalReactionSet based on its contents."
|
||||
)
|
||||
.def(
|
||||
"__repr__",
|
||||
[](const gridfire::reaction::ReactionSet& self) {
|
||||
std::stringstream ss;
|
||||
ss << self;
|
||||
return ss.str();
|
||||
}
|
||||
)
|
||||
.def(
|
||||
"getReactionSetSpecies",
|
||||
&gridfire::reaction::ReactionSet::getReactionSetSpecies,
|
||||
"Get all species involved in the reactions of the set as a set of Species objects."
|
||||
);
|
||||
|
||||
m.def(
|
||||
"packReactionSet",
|
||||
&gridfire::reaction::packReactionSet,
|
||||
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.");
|
||||
m.def(
|
||||
"get_all_reactions",
|
||||
&gridfire::reaclib::get_all_reaclib_reactions,
|
||||
"Get all reactions from the REACLIB database."
|
||||
);
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user