Emily Boudreaux
8a0b5b2c36
Major weak rate progress which includes: A refactor of many of the public interfaces for GridFire Engines to use composition objects as opposed to raw abundance vectors. This helps prevent index mismatch errors. Further, the weak reaction class has been expanded with the majority of an implimentation, including an atomic_base derived class to allow for proper auto diff tracking of the interpolated table results. Some additional changes are that the version of fourdst and libcomposition have been bumped to versions with smarter caching of intermediate vectors and a few bug fixes.
354 lines
13 KiB
C++
354 lines
13 KiB
C++
#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::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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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(
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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, 0, TODO, Y, TODO);
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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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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, 0, TODO, Y, TODO);
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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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)
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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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)
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.def(
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"contains",
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py::overload_cast<const std::string_view&>(&gridfire::reaction::ReactionSet::contains, py::const_),
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py::arg("id"),
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"Check if the set contains a specific LogicalReaclibReaction."
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)
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.def(
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"contains",
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py::overload_cast<const gridfire::reaction::Reaction&>(&gridfire::reaction::ReactionSet::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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)
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.def(
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"size",
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&gridfire::reaction::ReactionSet::size,
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"Get the number of LogicalReactions in the set."
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)
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.def(
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"__len__", &gridfire::reaction::ReactionSet::size,
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"Overload len() to return the number of LogicalReactions."
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)
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.def(
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"clear",
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&gridfire::reaction::ReactionSet::clear,
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"Remove all LogicalReactions from the set."
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)
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.def("contains_species",
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&gridfire::reaction::ReactionSet::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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)
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.def(
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"contains_reactant",
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&gridfire::reaction::ReactionSet::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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)
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.def(
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"contains_product",
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&gridfire::reaction::ReactionSet::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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)
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.def(
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"__getitem__",
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py::overload_cast<size_t>(&gridfire::reaction::ReactionSet::operator[], py::const_),
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py::arg("index"),
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"Get a LogicalReaclibReaction by index."
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)
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.def(
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"__getitem___",
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py::overload_cast<const std::string_view&>(&gridfire::reaction::ReactionSet::operator[], py::const_),
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py::arg("id"),
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"Get a LogicalReaclibReaction by its ID."
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)
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.def(
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"__eq__",
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&gridfire::reaction::ReactionSet::operator==,
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py::arg("LogicalReactionSet"),
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"Equality operator for LogicalReactionSets based on their contents."
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)
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.def(
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"__ne__",
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&gridfire::reaction::ReactionSet::operator!=,
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py::arg("LogicalReactionSet"),
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"Inequality operator for LogicalReactionSets based on their contents."
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)
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.def(
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"hash",
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&gridfire::reaction::ReactionSet::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(
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"__repr__",
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[](const gridfire::reaction::ReactionSet& 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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)
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.def(
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"getReactionSetSpecies",
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&gridfire::reaction::ReactionSet::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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);
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m.def(
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"packReactionSet",
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&gridfire::reaction::packReactionSet,
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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(
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"get_all_reactions",
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&gridfire::reaclib::get_all_reaclib_reactions,
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"Get all reactions from the REACLIB database."
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);
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}
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