tboudreaux/libcomposition
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

feat(az_to_species): az_to_species now returns an expected and error type

Browse Source 
this will allow for much easier checking if a particular a,z pair actually exists
This commit is contained in:
Emily Boudreaux
2025-10-08 15:17:33 -04:00
parent 64b88e18cc
commit f539e498b8
4 changed files with 43 additions and 10692 deletions
Download Patch File Download Diff File Expand all files Collapse all files

22
utils/atomic/format.py
View File

@@ -224,17 +224,33 @@ def formatHeader(dataFrame):
#include "fourdst/composition/atomicSpecies.h"
#include "fourdst/composition/elements.h"
#include <expected> // For std::expected
namespace fourdst::atomic {{
// Instantiate all species as static const objects.
{'\n '.join([formatSpecies(row)[0] for index, row in dataFrame.iterrows()])}
// Create a map from species name (e.g., "H-1") to a pointer to the species object.
static const std::unordered_map<std::string, const Species*> species = {{
static const std::unordered_map<std::string, const Species&> species = {{
{'\n '.join([f'{{"{row["el"].strip()}-{row["a"]}", {mkInstanceName(row)}}},' for index, row in dataFrame.iterrows()])}
}};
Species az_to_species(const int a, const int z) {{
const std::string element_symbol = element_symbol_map.at(static_cast<uint8_t>(z));
// Create an enum to represent possible error types when looking up species.
enum class SpeciesErrorType {{
ELEMENT_SYMBOL_NOT_FOUND,
SPECIES_SYMBOL_NOT_FOUND
}};
// Function to look up a species by its atomic number (Z) and mass number (A).
inline std::expected<Species, SpeciesErrorType> az_to_species(const int a, const int z) {{
if (!element_symbol_map.contains(static_cast<uint8_t>(z))) {{
return std::unexpected(SpeciesErrorType::ELEMENT_SYMBOL_NOT_FOUND);
}}
const std::string element_symbol = element_symbol_map.at(static_cast<uint8_t>(z));
const std::string species_symbol = element_symbol + "-" + std::to_string(a);
if (!species.contains(species_symbol)) {{
return std::unexpected(SpeciesErrorType::SPECIES_SYMBOL_NOT_FOUND);
}}
return species.at(species_symbol);
}};