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feat(Composition): added getMolarAbundance method

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This commit is contained in:
Emily Boudreaux
2025-06-25 08:26:50 -04:00
parent d740fab76c
commit 5990fa62a7
4 changed files with 74 additions and 41 deletions
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51
src/composition/lib/composition.cpp
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@@ -56,7 +56,7 @@ namespace fourdst::composition {
if (m_initialized) {
throw std::runtime_error("Composition entry is already initialized.");
}
if (fourdst::atomic::species.count(symbol) == 0) {
if (!fourdst::atomic::species.contains(symbol)) {
throw std::runtime_error("Invalid symbol.");
}
m_symbol = symbol;
@@ -207,7 +207,7 @@ namespace fourdst::composition {
}
// If no symbols have been registered allow mode to be set
if (m_registeredSymbols.size() == 0) {
if (m_registeredSymbols.empty()) {
m_massFracMode = massFracMode;
} else {
if (m_massFracMode != massFracMode) {
@@ -216,13 +216,13 @@ namespace fourdst::composition {
}
}
if (m_registeredSymbols.find(symbol) != m_registeredSymbols.end()) {
if (m_registeredSymbols.contains(symbol)) {
LOG_WARNING(m_logger, "Symbol {} is already registered.", symbol);
return;
}
m_registeredSymbols.insert(symbol);
CompositionEntry entry(symbol, m_massFracMode);
const CompositionEntry entry(symbol, m_massFracMode);
m_compositions[symbol] = entry;
LOG_INFO(m_logger, "Registered symbol: {}", symbol);
}
@@ -299,7 +299,7 @@ namespace fourdst::composition {
}
double Composition::setNumberFraction(const std::string& symbol, const double& number_fraction) {
if (m_registeredSymbols.find(symbol) == m_registeredSymbols.end()) {
if (!m_registeredSymbols.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not registered.", symbol);
throw std::runtime_error("Symbol is not registered.");
}
@@ -351,7 +351,7 @@ namespace fourdst::composition {
bool Composition::finalizeMassFracMode(bool norm) {
std::vector<double> mass_fractions;
mass_fractions.reserve(m_compositions.size());
for (const auto& [_, entry] : m_compositions) {
for (const auto &entry: m_compositions | std::views::values) {
mass_fractions.push_back(entry.mass_fraction());
}
if (norm) {
@@ -359,8 +359,8 @@ namespace fourdst::composition {
for (const auto& mass_fraction : mass_fractions) {
sum += mass_fraction;
}
for (int i = 0; i < static_cast<int>(mass_fractions.size()); ++i) {
mass_fractions[i] /= sum;
for (double & mass_fraction : mass_fractions) {
mass_fraction /= sum;
}
for (auto& [symbol, entry] : m_compositions) {
setMassFraction(symbol, entry.mass_fraction() / sum);
@@ -368,16 +368,16 @@ namespace fourdst::composition {
}
try {
validateComposition(mass_fractions);
} catch (const std::runtime_error& e) {
} catch ([[maybe_unused]] const std::runtime_error& e) {
double massSum = 0.0;
for (const auto& [_, entry] : m_compositions) {
for (const auto &entry: m_compositions | std::views::values) {
massSum += entry.mass_fraction();
}
LOG_ERROR(m_logger, "Composition is invalid (Total mass {}).", massSum);
m_finalized = false;
return false;
}
for (const auto& [_, entry] : m_compositions) {
for (const auto &entry: m_compositions | std::views::values) {
m_specificNumberDensity += entry.rel_abundance();
}
m_meanParticleMass = 1.0/m_specificNumberDensity;
@@ -387,7 +387,7 @@ namespace fourdst::composition {
bool Composition::finalizeNumberFracMode(bool norm) {
std::vector<double> number_fractions;
number_fractions.reserve(m_compositions.size());
for (const auto& [_, entry] : m_compositions) {
for (const auto &entry: m_compositions | std::views::values) {
number_fractions.push_back(entry.number_fraction());
}
if (norm) {
@@ -401,16 +401,16 @@ namespace fourdst::composition {
}
try {
validateComposition(number_fractions);
} catch (const std::runtime_error& e) {
} catch ([[maybe_unused]] const std::runtime_error& e) {
double numberSum = 0.0;
for (const auto& [_, entry] : m_compositions) {
for (const auto &entry: m_compositions | std::views::values) {
numberSum += entry.number_fraction();
}
LOG_ERROR(m_logger, "Composition is invalid (Total number {}).", numberSum);
m_finalized = false;
return false;
}
for (const auto& [_, entry] : m_compositions) {
for (const auto &entry: m_compositions | std::views::values) {
m_meanParticleMass += entry.rel_abundance();
}
m_specificNumberDensity = 1.0/m_meanParticleMass;
@@ -453,7 +453,7 @@ namespace fourdst::composition {
}
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
std::string currentSymbols = "";
std::string currentSymbols;
int count = 0;
for (const auto& sym : m_compositions | std::views::keys) {
currentSymbols += sym;
@@ -506,6 +506,19 @@ namespace fourdst::composition {
return number_fractions;
}
double Composition::getMolarAbundance(const std::string &symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
throw std::runtime_error("Composition has not been finalized (Consider running .finalize()).");
}
if (!m_compositions.contains(symbol)) {
LOG_ERROR(m_logger, "Symbol {} is not in the composition.", symbol);
throw std::runtime_error("Symbol is not in the composition.");
}
return getMassFraction(symbol) / m_compositions.at(symbol).isotope().mass();
}
std::pair<CompositionEntry, GlobalComposition> Composition::getComposition(const std::string& symbol) const {
if (!m_finalized) {
LOG_ERROR(m_logger, "Composition has not been finalized.");
@@ -551,7 +564,7 @@ namespace fourdst::composition {
return mean_A;
}
Composition Composition::subset(const std::vector<std::string>& symbols, std::string method) const {
Composition Composition::subset(const std::vector<std::string>& symbols, const std::string& method) const {
const std::array<std::string, 2> methods = {"norm", "none"};
if (std::ranges::find(methods, method) == methods.end()) {
@@ -649,7 +662,7 @@ namespace fourdst::composition {
}
bool Composition::hasSymbol(const std::string& symbol) const {
return m_compositions.count(symbol) > 0;
return m_compositions.contains(symbol);
}
bool Composition::contains(const fourdst::atomic::Species &isotope) const {
@@ -686,7 +699,7 @@ namespace fourdst::composition {
std::ostream& operator<<(std::ostream& os, const Composition& composition) {
os << "Composition(finalized: " << (composition.m_finalized ? "true" : "false") << ", " ;
int count = 0;
for (const auto& [symbol, entry] : composition.m_compositions) {
for (const auto &entry: composition.m_compositions | std::views::values) {
os << entry;
if (count < composition.m_compositions.size() - 1) {
os << ", ";