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feat(libcomposition): version bump to 1.7.0 (canonical vector representation) and aadded py wrappers for those methods

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This commit is contained in:
Emily Boudreaux
2025-09-19 09:59:04 -04:00
parent 8025a1051d
commit 92829b2367
5 changed files with 68 additions and 11 deletions
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4
meson.build
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@@ -1,4 +1,4 @@
project('fourdst', 'cpp', version: 'v0.7.0', default_options: ['cpp_std=c++23'], meson_version: '>=1.5.0')
project('fourdst', 'cpp', version: 'v0.8.0', default_options: ['cpp_std=c++23'], meson_version: '>=1.5.0')
add_project_arguments('-fvisibility=default', language: 'cpp')
@@ -19,7 +19,7 @@ subdir('src-pybind')
# Bundle the Python backend for the Electron app
if get_option('build-py-backend')
if get_option('electron-build-py-backend')
pyinstaller_exe = find_program('pyinstaller', required : true)
electron_src_dir = meson.current_source_dir() / 'electron'

2
meson_options.txt
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@@ -1,3 +1,3 @@
option('pkg-config', type: 'boolean', value: false, description: 'generate pkg-config file for all libraries and fourdst (defaults to false to allow easy pip building)')
option('build-py-backend', type: 'boolean', value: false, description: 'use pyinstaller to build the python backend for the electron app')
option('electron-build-py-backend', type: 'boolean', value: false, description: 'use pyinstaller to build the python backend for the electron app')
option('tests', type: 'boolean', value: false, description: 'compile subproject tests')

69
src-pybind/composition/bindings.cpp
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@@ -24,7 +24,18 @@ std::string get_ostream_str(const fourdst::composition::Composition& comp) {
}
void register_comp_bindings(pybind11::module &comp_submodule) {
void register_comp_bindings(const pybind11::module &comp_submodule) {
py::class_<fourdst::composition::CanonicalComposition>(comp_submodule, "CanonicalComposition")
.def_readonly("X", &fourdst::composition::CanonicalComposition::X)
.def_readonly("Y", &fourdst::composition::CanonicalComposition::Y)
.def_readonly("Z", &fourdst::composition::CanonicalComposition::Z)
.def("__repr__", // Add a string representation for easy printing in Python)
[](const fourdst::composition::CanonicalComposition &cc) {
return "<CanonicalComposition(X=" + std::to_string(cc.X) +
", Y=" + std::to_string(cc.Y) +
", Z=" + std::to_string(cc.Z) + ")>";
});
// --- Bindings for composition and species module ---
py::class_<fourdst::composition::GlobalComposition>(comp_submodule, "GlobalComposition")
.def_readonly("specificNumberDensity", &fourdst::composition::GlobalComposition::specificNumberDensity)
@@ -85,48 +96,94 @@ void register_comp_bindings(pybind11::module &comp_submodule) {
.def("registerSymbol", py::overload_cast<const std::vector<std::string>&, bool>(&fourdst::composition::Composition::registerSymbol),
py::arg("symbols"), py::arg("massFracMode") = true, "Register multiple symbols.")
.def("registerSpecies", py::overload_cast<const fourdst::atomic::Species&, bool>(&fourdst::composition::Composition::registerSpecies),
py::arg("species"), py::arg("massFracMode") = true, "Register a single species.")
.def("registerSpecies", py::overload_cast<const std::vector<fourdst::atomic::Species>&, bool>(&fourdst::composition::Composition::registerSpecies),
py::arg("species"), py::arg("massFracMode") = true, "Register multiple species.")
.def("getRegisteredSymbols", &fourdst::composition::Composition::getRegisteredSymbols,
"Get the set of registered symbols.")
.def("getRegisteredSpecies", &fourdst::composition::Composition::getRegisteredSpecies,
"Get the set of registered species.")
.def("setMassFraction", py::overload_cast<const std::string&, const double&>(&fourdst::composition::Composition::setMassFraction),
py::arg("symbol"), py::arg("mass_fraction"), "Set mass fraction for a single symbol (requires massFracMode). Returns old value.")
.def("setMassFraction", py::overload_cast<const std::vector<std::string>&, const std::vector<double>&>(&fourdst::composition::Composition::setMassFraction),
py::arg("symbols"), py::arg("mass_fractions"), "Set mass fractions for multiple symbols (requires massFracMode). Returns list of old values.")
.def("setMassFraction", py::overload_cast<const fourdst::atomic::Species&, const double&>(&fourdst::composition::Composition::setMassFraction),
py::arg("species"), py::arg("mass_fraction"), "Set mass fraction for a single species (requires massFracMode). Returns old value.")
.def("setMassFraction", py::overload_cast<const std::vector<fourdst::atomic::Species>&, const std::vector<double>&>(&fourdst::composition::Composition::setMassFraction),
py::arg("species"), py::arg("mass_fractions"), "Set mass fractions for multiple species (requires massFracMode). Returns list of old values.")
.def("setNumberFraction", py::overload_cast<const std::string&, const double&>(&fourdst::composition::Composition::setNumberFraction),
py::arg("symbol"), py::arg("number_fraction"), "Set number fraction for a single symbol (requires !massFracMode). Returns old value.")
.def("setNumberFraction", py::overload_cast<const std::vector<std::string>&, const std::vector<double>&>(&fourdst::composition::Composition::setNumberFraction),
py::arg("symbols"), py::arg("number_fractions"), "Set number fractions for multiple symbols (requires !massFracMode). Returns list of old values.")
.def("setNumberFraction", py::overload_cast<const fourdst::atomic::Species&, const double&>(&fourdst::composition::Composition::setNumberFraction),
py::arg("species"), py::arg("number_fraction"), "Set number fraction for a single species (requires !massFracMode). Returns old value.")
.def("setNumberFraction", py::overload_cast<const std::vector<fourdst::atomic::Species>&, const std::vector<double>&>(&fourdst::composition::Composition::setNumberFraction),
py::arg("species"), py::arg("number_fractions"), "Set number fractions for multiple species (requires !massFracMode). Returns list of old values.")
.def("mix", &fourdst::composition::Composition::mix, py::arg("other"), py::arg("fraction"),
"Mix with another composition. Returns new Composition.")
.def("getMassFraction", py::overload_cast<const std::string&>(&fourdst::composition::Composition::getMassFraction, py::const_),
py::arg("symbol"), "Get mass fraction for a symbol (calculates if needed). Requires finalization.")
.def("getMassFraction", py::overload_cast<const fourdst::atomic::Species&>(&fourdst::composition::Composition::getMassFraction, py::const_),
py::arg("species"), "Get mass fraction for a species (calculates if needed). Requires finalization.")
.def("getMassFraction", py::overload_cast<>(&fourdst::composition::Composition::getMassFraction, py::const_),
"Get dictionary of all mass fractions. Requires finalization.")
.def("getNumberFraction", py::overload_cast<const std::string&>(&fourdst::composition::Composition::getNumberFraction, py::const_),
py::arg("symbol"), "Get number fraction for a symbol (calculates if needed). Requires finalization.")
.def("getNumberFraction", py::overload_cast<const fourdst::atomic::Species&>(&fourdst::composition::Composition::getNumberFraction, py::const_),
py::arg("species"), "Get number fraction for a species (calculates if needed). Requires finalization.")
.def("getNumberFraction", py::overload_cast<>(&fourdst::composition::Composition::getNumberFraction, py::const_),
"Get dictionary of all number fractions. Requires finalization.")
// Note: pybind11 automatically converts std::pair to a Python tuple
.def("getMolarAbundance", py::overload_cast<const std::string&>(&fourdst::composition::Composition::getMolarAbundance, py::const_),
py::arg("symbol"), "Get molar abundance for a symbol (calculates if needed). Requires finalization.")
.def("getMolarAbundance", py::overload_cast<const fourdst::atomic::Species&>(&fourdst::composition::Composition::getMolarAbundance, py::const_),
py::arg("species"), "Get molar abundance for a species (calculates if needed). Requires finalization.")
.def("getComposition", py::overload_cast<const std::string&>(&fourdst::composition::Composition::getComposition, py::const_),
py::arg("symbol"), "Returns a tuple (CompositionEntry, GlobalComposition) for the symbol. Requires finalization.")
// Binding the version returning map<string, Entry> requires a bit more care or helper function
// to convert the map to a Python dict if needed directly. Let's bind the pair version for now.
.def("getComposition", py::overload_cast<>(&fourdst::composition::Composition::getComposition, py::const_),
"Returns a tuple (dict[str, CompositionEntry], GlobalComposition) for all symbols. Requires finalization.")
.def("getComposition", py::overload_cast<const fourdst::atomic::Species&>(&fourdst::composition::Composition::getComposition, py::const_),
py::arg("species"), "Returns a tuple (CompositionEntry, GlobalComposition) for the species. Requires finalization.")
.def("getComposition", py::overload_cast<>(&fourdst::composition::Composition::getComposition, py::const_),
"Returns a tuple (dict[str, CompositionEntry], GlobalComposition) for all symbols. Requires finalization.")
.def("getMeanParticleMass", &fourdst::composition::Composition::getMeanParticleMass,
"Get the mean particle mass (amu). Requires finalization.")
.def("getMeanAtomicNumber", &fourdst::composition::Composition::getMeanAtomicNumber,
"Get the mean atomic number <Z>. Requires finalization.")
.def("subset", &fourdst::composition::Composition::subset, py::arg("symbols"), py::arg("method") = "norm",
"Create a new Composition containing only the specified symbols.")
.def("hasSymbol", &fourdst::composition::Composition::hasSymbol, py::arg("symbol"),
"Check if a symbol is registered.")
.def("contains", &fourdst::composition::Composition::contains, py::arg("species"),
"Check if a species is registered.")
.def("setCompositionMode", &fourdst::composition::Composition::setCompositionMode, py::arg("massFracMode"),
"Set the mode (True=Mass, False=Number). Requires finalization before switching.")
.def("getMassFractionVector", &fourdst::composition::Composition::getMassFractionVector,
"Get mass fractions as a vector (ordered by species mass). Requires finalization.")
.def("getNumberFractionVector", &fourdst::composition::Composition::getNumberFractionVector,
"Get number fractions as a vector (ordered by species mass). Requires finalization.")
.def("getMolarAbundanceVector", &fourdst::composition::Composition::getMolarAbundanceVector,
"Get molar abundances as a vector (ordered by species mass). Requires finalization.")
.def("getSpeciesIndex", py::overload_cast<const std::string&>(&fourdst::composition::Composition::getSpeciesIndex, py::const_), py::arg("symbol"),
"Get the index of a species in the internal ordering. Requires finalization.")
.def("getSpeciesIndex", py::overload_cast<const fourdst::atomic::Species&>(&fourdst::composition::Composition::getSpeciesIndex, py::const_), py::arg("species"),
"Get the index of a species in the internal ordering. Requires finalization.")
.def("getSpeciesAtIndex", py::overload_cast<size_t>(&fourdst::composition::Composition::getSpeciesAtIndex, py::const_), py::arg("index"),
"Get the species at a given index in the internal ordering. Requires finalization.")
.def("getCanonicalComposition", &fourdst::composition::Composition::getCanonicalComposition, py::arg("harsh") = true,
"Get a canonical composition (X, Y, Z). Requires finalization.")
// Operator overload
.def(py::self + py::self, "Mix equally with another composition.") // Binds operator+

2
src-pybind/composition/bindings.h
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@@ -2,5 +2,5 @@
#include <pybind11/pybind11.h>
void register_comp_bindings(pybind11::module &m);
void register_comp_bindings(const pybind11::module &m);
void register_species_bindings(pybind11::module &m);

2
subprojects/libcomposition.wrap
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@@ -1,4 +1,4 @@
[wrap-git]
url = https://github.com/4D-STAR/libcomposition.git
revision = v1.6.0
revision = v1.7.0
depth = 1