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feat(composition): added species queries and < > operators for species based on mass

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This commit is contained in:
Emily Boudreaux
2025-07-14 11:29:04 -04:00
parent 684e3e7b5a
commit 85e89692e1
5 changed files with 194 additions and 1 deletions
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63
src/composition/lib/composition.cpp
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@@ -234,10 +234,28 @@ namespace fourdst::composition {
}
}
void Composition::registerSpecies(const fourdst::atomic::Species &species, bool massFracMode) {
registerSymbol(std::string(species.name()));
}
void Composition::registerSpecies(const std::vector<fourdst::atomic::Species> &species, bool massFracMode) {
for (const auto& s : species) {
registerSpecies(s, massFracMode);
}
}
std::set<std::string> Composition::getRegisteredSymbols() const {
return m_registeredSymbols;
}
std::set<fourdst::atomic::Species> Composition::getRegisteredSpecies() const {
std::set<fourdst::atomic::Species> result;
for (const auto& entry : m_compositions | std::views::values) {
result.insert(entry.isotope());
}
return result;
}
void Composition::validateComposition(const std::vector<double>& fractions) const {
if (!isValidComposition(fractions)) {
LOG_ERROR(m_logger, "Invalid composition.");
@@ -299,6 +317,20 @@ namespace fourdst::composition {
return old_mass_fractions;
}
double Composition::setMassFraction(const fourdst::atomic::Species &species, const double &mass_fraction) {
return setMassFraction(std::string(species.name()), mass_fraction);
}
std::vector<double> Composition::setMassFraction(const std::vector<fourdst::atomic::Species> &species,
const std::vector<double> &mass_fractions) {
std::vector<double> old_mass_fractions;
old_mass_fractions.reserve(species.size());
for (const auto& spec : species) {
old_mass_fractions.push_back(setMassFraction(spec, mass_fractions[&spec - &species[0]]));
}
return old_mass_fractions;
}
double Composition::setNumberFraction(const std::string& symbol, const double& number_fraction) {
if (!m_registeredSymbols.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not registered.", symbol);
@@ -336,6 +368,20 @@ namespace fourdst::composition {
return old_number_fractions;
}
double Composition::setNumberFraction(const fourdst::atomic::Species &species, const double &number_fraction) {
return setNumberFraction(std::string(species.name()), number_fraction);
}
std::vector<double> Composition::setNumberFraction(const std::vector<fourdst::atomic::Species> &species,
const std::vector<double> &number_fractions) {
std::vector<double> old_number_fractions;
old_number_fractions.reserve(species.size());
for (const auto& spec : species) {
old_number_fractions.push_back(setNumberFraction(spec, number_fractions[&spec - &species[0]]));
}
return old_number_fractions;
}
bool Composition::finalize(const bool norm) {
bool finalized = false;
if (m_massFracMode) {
@@ -474,6 +520,10 @@ namespace fourdst::composition {
}
}
double Composition::getMassFraction(const fourdst::atomic::Species &species) const {
return getMassFraction(std::string(species.name()));
}
std::unordered_map<std::string, double> Composition::getMassFraction() const {
std::unordered_map<std::string, double> mass_fractions;
for (const auto &symbol: m_compositions | std::views::keys) {
@@ -499,6 +549,10 @@ namespace fourdst::composition {
}
}
double Composition::getNumberFraction(const fourdst::atomic::Species &species) const {
return getNumberFraction(std::string(species.name()));
}
std::unordered_map<std::string, double> Composition::getNumberFraction() const {
std::unordered_map<std::string, double> number_fractions;
for (const auto &symbol: m_compositions | std::views::keys) {
@@ -520,6 +574,10 @@ namespace fourdst::composition {
}
double Composition::getMolarAbundance(const fourdst::atomic::Species &species) const {
return getMolarAbundance(std::string(species.name()));
}
std::pair<CompositionEntry, GlobalComposition> Composition::getComposition(const std::string& symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
@@ -532,6 +590,11 @@ namespace fourdst::composition {
return {m_compositions.at(symbol), {m_specificNumberDensity, m_meanParticleMass}};
}
std::pair<CompositionEntry, GlobalComposition> Composition::getComposition(
const fourdst::atomic::Species &species) const {
return getComposition(std::string(species.name()));
}
std::pair<std::unordered_map<std::string, CompositionEntry>, GlobalComposition> Composition::getComposition() const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");