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feat(composition): added az_to_species binding and added bindings for fourdst exceptions

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This commit is contained in:
Emily Boudreaux
2025-11-26 12:31:46 -05:00
parent a55a661b39
commit 250e03f00a
8 changed files with 3621 additions and 5 deletions
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34
src-pybind/composition/bindings.cpp
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@@ -12,6 +12,7 @@
#include "fourdst/atomic/species.h"
#include "fourdst/composition/utils.h"
#include "fourdst/composition/utils/composition_hash.h"
#include "fourdst/composition/exceptions/exceptions_composition.h"
namespace py = pybind11;
@@ -335,7 +336,7 @@ void register_comp_bindings(pybind11::module &m) {
}
void register_species_bindings(const pybind11::module &chem_submodule) {
void register_species_bindings(pybind11::module &chem_submodule) {
// --- Bindings for species module ---
py::class_<fourdst::atomic::Species>(chem_submodule, "Species")
.def("mass", &fourdst::atomic::Species::mass, "Get atomic mass (amu)")
@@ -372,4 +373,35 @@ void register_species_bindings(const pybind11::module &chem_submodule) {
chem_submodule.attr("species") = py::cast(fourdst::atomic::species); // Expose the species map
auto replace_dash_with_underscore = [](const std::string& str) {
std::string result = str;
std::ranges::replace(result, '-', '_');
return result;
};
for (const auto& [name, species] : fourdst::atomic::species) {
chem_submodule.attr(replace_dash_with_underscore(name).c_str()) = py::cast(species);
}
chem_submodule.def("az_to_species",
[](const int a, const int z) {
const auto result = fourdst::atomic::az_to_species(a, z);
if (!result) {
throw fourdst::composition::exceptions::SpeciesError(std::format("Species with A={} and Z={} not found.", a, z));
}
return result.value();
},
py::arg("a"),
py::arg("z"),
"Get Species object from proton number (Z) and mass number (A)."
);
}
void register_comp_exceptions(pybind11::module &m) {
py::register_exception<fourdst::composition::exceptions::CompositionError>(m, "CompositionError");
py::register_exception<fourdst::composition::exceptions::InvalidCompositionError>(m, "InvalidCompositionError", m.attr("CompositionError"));
py::register_exception<fourdst::composition::exceptions::SpeciesError>(m, "SpeciesError");
py::register_exception<fourdst::composition::exceptions::UnknownSymbolError>(m, "UnknownSymbolError", m.attr("SpeciesError"));
py::register_exception<fourdst::composition::exceptions::UnregisteredSymbolError>(m, "UnregisteredSymbolError", m.attr("SpeciesError"));
}