58 lines
2.0 KiB
C++
58 lines
2.0 KiB
C++
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#include "fourdst/composition/composition.h"
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#include "fourdst/composition/exceptions/exceptions_composition.h"
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#include "fourdst/atomic/atomicSpecies.h"
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#include "fourdst/atomic/species.h"
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#include "fourdst/composition/utils.h"
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#include <ranges>
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#include <vector>
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#include <set>
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#include <string>
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namespace {
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std::optional<fourdst::atomic::Species> getSpecies(const std::string& symbol) {
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if (!fourdst::atomic::species.contains(symbol)) {
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return std::nullopt;
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}
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return fourdst::atomic::species.at(symbol);
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}
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void throw_unknown_symbol(quill::Logger* logger, const std::string& symbol) {
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throw fourdst::composition::exceptions::UnknownSymbolError("Symbol " + symbol + " is not a valid species symbol (not in the species database)");
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}
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}
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namespace fourdst::composition {
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Composition buildCompositionFromMassFractions(
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const std::set<atomic::Species> &species,
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const std::vector<double> &massFractions
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) {
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Composition composition;
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for (const auto& [sp, xi] : std::views::zip(species, massFractions)) {
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composition.registerSpecies(sp);
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composition.setMolarAbundance(sp, xi/sp.mass());
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}
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return composition;
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}
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Composition buildCompositionFromMassFractions(const std::vector<atomic::Species> &species, const std::vector<double> &massFractions) {
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return buildCompositionFromMassFractions(std::set<atomic::Species>(species.begin(), species.end()), massFractions);
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}
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Composition buildCompositionFromMassFractions(const std::vector<std::string> &symbols, const std::vector<double> &massFractions) {
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std::set<atomic::Species> species;
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for (const auto& symbol : symbols) {
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auto result = getSpecies(symbol);
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if (!result) {
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throw_unknown_symbol(nullptr, symbol);
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}
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species.insert(result.value());
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}
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return buildCompositionFromMassFractions(species, massFractions);
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}
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}
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