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

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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
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1
.gitignore vendored
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@@ -72,6 +72,7 @@ subprojects/cppad/
subprojects/libconfig/
subprojects/libconstants/
subprojects/liblogging/
subprojects/.wraplock
qhull.wrap
quill.wrap

10706
src/composition/include/fourdst/composition/species.h
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File diff suppressed because it is too large Load Diff

4
tests/composition/compositionTest.cpp
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@@ -89,7 +89,7 @@ TEST_F(compositionTest, isotopeSpin) {
* @par What this test proves:
* - The default constructor is accessible and does not fail on basic initialization.
* @par What this test does not prove:
* - The state of the constructed object or the correctness of any of its methods.
* - The state of the constructed object or the correctness of its methods.
*/
TEST_F(compositionTest, constructor) {
fourdst::config::Config::getInstance().loadConfig(EXAMPLE_FILENAME);
@@ -431,6 +431,8 @@ TEST_F(compositionTest, getRegisteredSpecies) {
TEST_F(compositionTest, getSpeciesFromAZ) {
EXPECT_EQ(fourdst::atomic::O_12, fourdst::atomic::az_to_species(12, 8));
EXPECT_EQ(fourdst::atomic::SpeciesErrorType::SPECIES_SYMBOL_NOT_FOUND, fourdst::atomic::az_to_species(120, 38).error());
EXPECT_EQ(fourdst::atomic::SpeciesErrorType::ELEMENT_SYMBOL_NOT_FOUND, fourdst::atomic::az_to_species(120, 500).error());
}
TEST_F(compositionTest, constructorWithSymbolsVectorAndSet) {

20
utils/atomic/format.py
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@@ -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) {{
// 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);
}};