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#include <unordered_map>
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#include <set>
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#include <utility>
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#include <optional>
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#include "fourdst/config/config.h"
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#include "fourdst/logging/logging.h"
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#include "fourdst/composition/composition_abstract.h"
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#include "fourdst/composition/atomicSpecies.h"
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#include "fourdst/atomic/atomicSpecies.h"
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namespace fourdst::composition {
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/**
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@@ -62,158 +61,6 @@ namespace fourdst::composition {
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}
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};
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/**
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* @brief Represents global properties of a finalized composition.
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* @details This struct holds derived quantities that describe the entire composition,
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* such as mean particle mass. It is typically returned by `Composition` methods
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* after the composition has been finalized and is intended for internal or advanced use.
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*/
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struct GlobalComposition {
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double specificNumberDensity; ///< The specific number density (moles per unit mass, sum of X_i/M_i), where X_i is mass fraction and M_i is molar mass. Units: mol/g.
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double meanParticleMass; ///< The mean mass per particle (inverse of specific number density). Units: g/mol.
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// Overload the output stream operator for GlobalComposition
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friend std::ostream& operator<<(std::ostream& os, const GlobalComposition& comp);
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};
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/**
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* @brief Represents a single entry (an isotope) within a composition.
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* @details This struct holds the properties of one component, including its symbol,
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* the corresponding `atomic::Species` object, and its abundance (either as a mass
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* fraction or number fraction). It manages the state and conversions for that single entry.
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*/
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struct CompositionEntry {
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std::optional<std::string> m_symbol = std::nullopt; ///< The chemical symbol of the species (e.g., "H-1", "Fe-56").
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std::optional<atomic::Species> m_isotope = std::nullopt; ///< The `atomic::Species` object containing detailed isotope data.
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bool m_massFracMode = true; ///< The mode of the composition entry. True if mass fraction, false if number fraction.
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double m_massFraction = 0.0; ///< The mass fraction of the species. Valid only if `m_massFracMode` is true.
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double m_numberFraction = 0.0; ///< The number fraction (mole fraction) of the species. Valid only if `m_massFracMode` is false.
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double m_relAbundance = 0.0; ///< The relative abundance, used internally for conversions. For mass fraction mode, this is X_i / A_i; for number fraction mode, it's n_i * A_i.
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double m_molesPerMass = 0.0;
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double m_cachedNumberFraction = 0.0; ///< Cached number fraction for conversions when in mass fraction mode.
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bool m_initialized = false; ///< True if the composition entry has been initialized with a valid species.
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/**
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* @brief Default constructor. Initializes a default entry (H-1), but in an uninitialized state.
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*/
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CompositionEntry();
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/**
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* @brief Constructs a CompositionEntry for a given symbol and abundance mode.
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* @param symbol The chemical symbol of the species (e.g., "He-4").
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* @param massFracMode True to operate in mass fraction mode, false for number fraction mode.
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* @throws exceptions::InvalidSpeciesSymbolError if the symbol does not exist in the atomic species database.
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* @throws exceptions::EntryAlreadyInitializedError if setSpecies is called on an already initialized entry.
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* @par Usage Example:
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* @code
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* CompositionEntry entry("H-1", true); // Entry for H-1 in mass fraction mode.
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* @endcode
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*/
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explicit CompositionEntry(const std::string& symbol, bool massFracMode=true);
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/**
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* @brief Copy constructor.
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* @param entry The CompositionEntry to copy.
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*/
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CompositionEntry(const CompositionEntry& entry);
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/**
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* @brief Sets the species for the composition entry. This can only be done once.
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* @param symbol The chemical symbol of the species.
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* @throws exceptions::EntryAlreadyInitializedError if the entry has already been initialized.
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* @throws exceptions::InvalidSpeciesSymbolError if the symbol is not found in the atomic species database.
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*/
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void setSpecies(const std::string& symbol);
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/**
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* @brief Gets the chemical symbol of the species.
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* @return The chemical symbol.
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*/
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[[nodiscard]] std::string symbol() const;
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/**
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* @brief Gets the mass fraction of the species.
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* @pre The entry must be in mass fraction mode.
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* @return The mass fraction of the species.
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* @throws exceptions::CompositionModeError if the entry is in number fraction mode.
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*/
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[[nodiscard]] double mass_fraction() const;
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/**
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* @brief Gets the number fraction of the species.
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* @pre The entry must be in number fraction mode.
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* @return The number fraction of the species.
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* @throws exceptions::CompositionModeError if the entry is in mass fraction mode.
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*/
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[[nodiscard]] double number_fraction() const;
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/**
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* @brief Gets the number fraction, converting from mass fraction if necessary.
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* @param totalMolesPerMass The total moles per unit mass (specific number density) of the entire composition.
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* @return The number fraction of the species.
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*/
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[[nodiscard]] double number_fraction(double totalMolesPerMass) const;
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/**
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* @brief Gets the relative abundance of the species.
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* @return The relative abundance.
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*/
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[[nodiscard]] double rel_abundance() const;
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/**
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* @brief Gets the isotope data for the species.
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* @return A const reference to the `atomic::Species` object.
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*/
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[[nodiscard]] atomic::Species isotope() const;
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/**
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* @brief Gets the mode of the composition entry.
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* @return True if in mass fraction mode, false if in number fraction mode.
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*/
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[[nodiscard]] bool getMassFracMode() const;
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/**
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* @brief Sets the mass fraction of the species.
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* @param mass_fraction The mass fraction to set. Must be in [0, 1].
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* @pre The entry must be in mass fraction mode.
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* @throws exceptions::CompositionModeError if the entry is in number fraction mode.
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*/
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void setMassFraction(double mass_fraction);
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/**
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* @brief Sets the number fraction of the species.
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* @param number_fraction The number fraction to set. Must be in [0, 1].
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* @pre The entry must be in number fraction mode.
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* @throws exceptions::CompositionModeError if the entry is in mass fraction mode.
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*/
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void setNumberFraction(double number_fraction);
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/**
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* @brief Switches the mode to mass fraction mode.
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* @param meanMolarMass The mean molar mass of the composition, required for conversion.
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* @return True if the mode was successfully set, false otherwise.
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*/
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bool setMassFracMode(double meanMolarMass);
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/**
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* @brief Switches the mode to number fraction mode.
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* @param totalMolesPerMass The total moles per unit mass (specific number density) of the composition.
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* @return True if the mode was successfully set, false otherwise.
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*/
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bool setNumberFracMode(double totalMolesPerMass);
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/**
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* @brief Overloaded output stream operator for CompositionEntry.
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* @param os The output stream.
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* @param entry The CompositionEntry to output.
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* @return The output stream.
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*/
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friend std::ostream& operator<<(std::ostream& os, const CompositionEntry& entry);
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};
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/**
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* @class Composition
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* @brief Manages a collection of chemical species and their abundances.
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@@ -256,7 +103,6 @@ namespace fourdst::composition {
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class Composition : public CompositionAbstract {
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private:
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struct CompositionCache {
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std::optional<GlobalComposition> globalComp; ///< Cached global composition data.
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std::optional<CanonicalComposition> canonicalComp; ///< Cached canonical composition data.
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std::optional<std::vector<double>> massFractions; ///< Cached vector of mass fractions.
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std::optional<std::vector<double>> numberFractions; ///< Cached vector of number fractions.
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@@ -266,7 +112,6 @@ namespace fourdst::composition {
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std::optional<double> Ye; ///< Cached electron abundance.
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void clear() {
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globalComp = std::nullopt;
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canonicalComp = std::nullopt;
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massFractions = std::nullopt;
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numberFractions = std::nullopt;
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@@ -277,7 +122,7 @@ namespace fourdst::composition {
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}
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[[nodiscard]] bool is_clear() const {
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return !globalComp.has_value() && !canonicalComp.has_value() && !massFractions.has_value() &&
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return !canonicalComp.has_value() && !massFractions.has_value() &&
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!numberFractions.has_value() && !molarAbundances.has_value() && !sortedSymbols.has_value() &&
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!Ye.has_value() && !sortedSpecies.has_value();
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}
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@@ -289,52 +134,11 @@ namespace fourdst::composition {
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return logger;
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}
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bool m_finalized = false; ///< True if the composition is finalized.
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double m_specificNumberDensity = 0.0; ///< The specific number density of the composition (\sum_{i} X_i m_i. Where X_i is the number fraction of the ith species and m_i is the mass of the ith species).
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double m_meanParticleMass = 0.0; ///< The mean particle mass of the composition (\sum_{i} \frac{n_i}{m_i}. where n_i is the number fraction of the ith species and m_i is the mass of the ith species).
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bool m_massFracMode = true; ///< True if mass fraction mode, false if number fraction mode.
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std::set<std::string> m_registeredSymbols; ///< The registered symbols.
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std::unordered_map<std::string, CompositionEntry> m_compositions; ///< The compositions.
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std::set<atomic::Species> m_registeredSpecies;
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std::map<atomic::Species, double> m_molarAbundances;
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mutable CompositionCache m_cache; ///< Cache for computed properties to avoid redundant calculations.
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/**
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* @brief Checks if the given symbol is valid by checking against the global species database.
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* @param symbol The symbol to check.
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* @return True if the symbol is valid, false otherwise.
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*/
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static bool isValidSymbol(const std::string& symbol);
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/**
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* @brief Checks if the given fractions are valid (sum to ~1.0).
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* @param fractions The fractions to check.
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* @return True if the fractions are valid, false otherwise.
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*/
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[[nodiscard]] static bool isValidComposition(const std::vector<double>& fractions) ;
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/**
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* @brief Validates the given fractions, throwing an exception on failure.
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* @param fractions The fractions to validate.
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* @throws exceptions::InvalidCompositionError if the fractions are invalid.
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*/
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static void validateComposition(const std::vector<double>& fractions) ;
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/**
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* @brief Finalizes the composition in mass fraction mode.
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* @param norm If true, the composition will be normalized to sum to 1.
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* @return True if the composition is successfully finalized, false otherwise.
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*/
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bool finalizeMassFracMode(bool norm);
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/**
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* @brief Finalizes the composition in number fraction mode.
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* @param norm If true, the composition will be normalized to sum to 1.
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* @return True if the composition is successfully finalized, false otherwise.
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*/
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bool finalizeNumberFracMode(bool norm);
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public:
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/**
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* @brief Default constructor.
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@@ -346,17 +150,6 @@ namespace fourdst::composition {
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*/
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~Composition() override = default;
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/**
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* @brief Finalizes the composition, making it ready for querying.
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* @details This method checks if the sum of all fractions (mass or number) is approximately 1.0.
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* It also computes global properties like mean particle mass. This **must** be called before
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* any `get...` method can be used.
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* @param norm If true, the composition will be normalized to sum to 1 before validation. [Default: false]
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* @return True if the composition is valid and successfully finalized, false otherwise.
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* @post If successful, `m_finalized` is true and global properties are computed.
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*/
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[[nodiscard]] bool finalize(bool norm=false);
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/**
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* @brief Constructs a Composition and registers the given symbols.
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* @param symbols The symbols to register. The composition will be in mass fraction mode by default.
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@@ -372,6 +165,8 @@ namespace fourdst::composition {
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*/
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explicit Composition(const std::vector<std::string>& symbols);
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explicit Composition(const std::vector<atomic::Species>& species);
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/**
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* @brief Constructs a Composition and registers the given symbols from a set.
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* @param symbols The symbols to register. The composition will be in mass fraction mode by default.
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@@ -384,13 +179,14 @@ namespace fourdst::composition {
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*/
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explicit Composition(const std::set<std::string>& symbols);
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explicit Composition(const std::set<atomic::Species>& species);
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/**
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* @brief Constructs and finalizes a Composition with the given symbols and fractions.
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* @details This constructor provides a convenient way to create a fully-formed, finalized composition in one step.
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* The provided fractions must be valid and sum to 1.0.
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* @param symbols The symbols to initialize the composition with.
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* @param fractions The fractions (mass or number) corresponding to the symbols.
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* @param massFracMode True if `fractions` are mass fractions, false if they are number fractions. [Default: true]
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* @param molarAbundances The corresponding molar abundances for each symbol.
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* @throws exceptions::InvalidCompositionError if the number of symbols and fractions do not match, or if the fractions do not sum to ~1.0.
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* @throws exceptions::InvalidSymbolError if any symbol is invalid.
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* @post The composition is immediately finalized.
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@@ -401,7 +197,11 @@ namespace fourdst::composition {
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* Composition comp(symbols, mass_fractions); // Finalized on construction
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* @endcode
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*/
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Composition(const std::vector<std::string>& symbols, const std::vector<double>& fractions, bool massFracMode=true);
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Composition(const std::vector<std::string>& symbols, const std::vector<double>& molarAbundances);
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Composition(const std::vector<atomic::Species>& species, const std::vector<double>& molarAbundances);
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Composition(const std::set<std::string>& symbols, const std::vector<double>& molarAbundances);
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/**
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* @brief Constructs a Composition from another Composition.
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@@ -420,7 +220,6 @@ namespace fourdst::composition {
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* @brief Registers a new symbol for inclusion in the composition.
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* @details A symbol must be registered before its abundance can be set. The first registration sets the mode (mass/number fraction) for the entire composition.
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* @param symbol The symbol to register (e.g., "Fe-56").
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* @param massFracMode True for mass fraction mode, false for number fraction mode. This is only effective for the first symbol registered.
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* @throws exceptions::InvalidSymbolError if the symbol is not in the atomic species database.
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* @throws exceptions::CompositionModeError if attempting to register with a mode that conflicts with the existing mode.
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* @par Usage Example:
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@@ -430,12 +229,11 @@ namespace fourdst::composition {
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* comp.registerSymbol("He-4"); // Must also be mass fraction mode
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* @endcode
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*/
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void registerSymbol(const std::string& symbol, bool massFracMode=true);
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void registerSymbol(const std::string& symbol);
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/**
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* @brief Registers multiple new symbols.
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* @param symbols The symbols to register.
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* @param massFracMode True for mass fraction mode, false for number fraction mode.
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* @throws exceptions::InvalidSymbolError if any symbol is invalid.
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* @throws exceptions::CompositionModeError if the mode conflicts with an already set mode.
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* @par Usage Example:
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@@ -445,12 +243,11 @@ namespace fourdst::composition {
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* comp.registerSymbol(symbols);
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* @endcode
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*/
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void registerSymbol(const std::vector<std::string>& symbols, bool massFracMode=true);
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void registerSymbol(const std::vector<std::string>& symbols);
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/**
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* @brief Registers a new species by extracting its symbol.
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* @param species The species to register.
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* @param massFracMode True for mass fraction mode, false for number fraction mode.
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* @throws exceptions::InvalidSymbolError if the species' symbol is invalid.
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* @throws exceptions::CompositionModeError if the mode conflicts.
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* @par Usage Example:
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@@ -460,13 +257,12 @@ namespace fourdst::composition {
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* comp.registerSpecies(fourdst::atomic::species.at("H-1"));
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* @endcode
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*/
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void registerSpecies(const fourdst::atomic::Species& species, bool massFracMode=true);
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void registerSpecies(const atomic::Species& species);
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/**
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* @brief Registers a vector of new species.
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* @param species The vector of species to register.
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* @param massFracMode True for mass fraction mode, false for number fraction mode.
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* @throws exceptions::InvalidSymbolError if any species' symbol is invalid.
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* @throws exceptions::CompositionModeError if the mode conflicts.
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* @par Usage Example:
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@@ -477,8 +273,50 @@ namespace fourdst::composition {
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* comp.registerSpecies(my_species, false); // Number fraction mode
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* @endcode
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*/
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void registerSpecies(const std::vector<fourdst::atomic::Species>& species, bool massFracMode=true);
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void registerSpecies(const std::vector<atomic::Species>& species);
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/**
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* @brief Checks if a given isotope is present in the composition.
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* @pre The composition must be finalized.
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* @param species The isotope to check for.
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* @return True if the isotope is in the composition, false otherwise.
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* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
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*/
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[[nodiscard]] bool contains(const atomic::Species& species) const override;
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[[nodiscard]] bool contains(const std::string& symbol) const override;
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[[nodiscard]] size_t size() const override;
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void setMolarAbundance(
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const std::string& symbol,
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const double& molar_abundance
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);
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void setMolarAbundance(
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const atomic::Species& species,
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const double& molar_abundance
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);
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void setMolarAbundance(
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const std::vector<std::string>& symbols,
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const std::vector<double>& molar_abundances
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);
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void setMolarAbundance(
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const std::vector<atomic::Species>& species,
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const std::vector<double>& molar_abundances
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);
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void setMolarAbundance(
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const std::set<std::string>& symbols,
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const std::vector<double>& molar_abundances
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);
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void setMolarAbundance(
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const std::set<atomic::Species>& species,
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const std::vector<double>& molar_abundances
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);
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/**
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|
* @brief Gets the registered symbols.
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|
@@ -490,112 +328,7 @@ namespace fourdst::composition {
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* @brief Get a set of all species that are registered in the composition.
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* @return A set of `atomic::Species` objects registered in the composition.
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*/
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|
[[nodiscard]] std::set<fourdst::atomic::Species> getRegisteredSpecies() const override;
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/**
|
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|
* @brief Sets the mass fraction for a given symbol.
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* @param symbol The symbol to set the mass fraction for.
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* @param mass_fraction The mass fraction to set (must be in [0, 1]).
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|
* @return The previous mass fraction that was set for the symbol.
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|
* @throws exceptions::UnregisteredSymbolError if the symbol is not registered.
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|
* @throws exceptions::CompositionModeError if the composition is in number fraction mode.
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* @throws exceptions::InvalidCompositionError if the mass fraction is not between 0 and 1.
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|
* @post The composition is marked as not finalized.
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|
|
* @par Usage Example:
|
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|
|
* @code
|
|
|
|
|
* Composition comp;
|
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|
|
* comp.registerSymbol("H-1");
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|
|
* comp.setMassFraction("H-1", 0.7);
|
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|
|
* @endcode
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|
|
*/
|
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|
|
double setMassFraction(const std::string& symbol, const double& mass_fraction);
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|
|
/**
|
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|
|
* @brief Sets the mass fraction for multiple symbols.
|
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|
|
* @param symbols The symbols to set the mass fractions for.
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|
* @param mass_fractions The mass fractions corresponding to the symbols.
|
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|
* @return A vector of the previous mass fractions that were set.
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|
* @throws exceptions::InvalidCompositionError if symbol and fraction counts differ.
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|
* @throws See `setMassFraction(const std::string&, const double&)` for other exceptions.
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|
* @post The composition is marked as not finalized.
|
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|
|
*/
|
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|
std::vector<double> setMassFraction(const std::vector<std::string>& symbols, const std::vector<double>& mass_fractions);
|
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|
|
/**
|
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|
|
* @brief Sets the mass fraction for a given species.
|
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|
* @param species The species to set the mass fraction for.
|
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|
* @param mass_fraction The mass fraction to set.
|
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|
|
* @return The previous mass fraction that was set for the species.
|
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|
|
* @throws exceptions::UnregisteredSymbolError if the species is not registered.
|
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|
|
* @throws exceptions::CompositionModeError if the composition is in number fraction mode.
|
|
|
|
|
* @throws exceptions::InvalidCompositionError if the mass fraction is not between 0 and 1.
|
|
|
|
|
*/
|
|
|
|
|
double setMassFraction(const fourdst::atomic::Species& species, const double& mass_fraction);
|
|
|
|
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|
|
|
|
|
/**
|
|
|
|
|
* @brief Sets the mass fraction for multiple species.
|
|
|
|
|
* @param species The vector of species to set the mass fractions for.
|
|
|
|
|
* @param mass_fractions The vector of mass fractions corresponding to the species.
|
|
|
|
|
* @return A vector of the previous mass fractions that were set.
|
|
|
|
|
* @throws See `setMassFraction(const std::vector<std::string>&, const std::vector<double>&)` for exceptions.
|
|
|
|
|
*/
|
|
|
|
|
std::vector<double> setMassFraction(const std::vector<fourdst::atomic::Species>& species, const std::vector<double>& mass_fractions);
|
|
|
|
|
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|
|
|
|
/**
|
|
|
|
|
* @brief Sets the number fraction for a given symbol.
|
|
|
|
|
* @param symbol The symbol to set the number fraction for.
|
|
|
|
|
* @param number_fraction The number fraction to set (must be in [0, 1]).
|
|
|
|
|
* @return The previous number fraction that was set.
|
|
|
|
|
* @throws exceptions::UnregisteredSymbolError if the symbol is not registered.
|
|
|
|
|
* @throws exceptions::CompositionModeError if the composition is in mass fraction mode.
|
|
|
|
|
* @throws exceptions::InvalidCompositionError if the number fraction is not between 0 and 1.
|
|
|
|
|
* @post The composition is marked as not finalized.
|
|
|
|
|
*/
|
|
|
|
|
double setNumberFraction(const std::string& symbol, const double& number_fraction);
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Sets the number fraction for multiple symbols.
|
|
|
|
|
* @param symbols The symbols to set the number fractions for.
|
|
|
|
|
* @param number_fractions The number fractions corresponding to the symbols.
|
|
|
|
|
* @return A vector of the previous number fractions that were set.
|
|
|
|
|
* @throws exceptions::InvalidCompositionError if symbol and fraction counts differ.
|
|
|
|
|
* @throws See `setNumberFraction(const std::string&, const double&)` for other exceptions.
|
|
|
|
|
*/
|
|
|
|
|
std::vector<double> setNumberFraction(const std::vector<std::string>& symbols, const std::vector<double>& number_fractions);
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Sets the number fraction for a given species.
|
|
|
|
|
* @param species The species to set the number fraction for.
|
|
|
|
|
* @param number_fraction The number fraction to set for the species.
|
|
|
|
|
* @return The previous number fraction that was set for the species.
|
|
|
|
|
* @throws exceptions::UnregisteredSymbolError if the species is not registered.
|
|
|
|
|
* @throws exceptions::CompositionModeError if the composition is in mass fraction mode.
|
|
|
|
|
* @throws exceptions::InvalidCompositionError if the number fraction is not between 0 and 1.
|
|
|
|
|
*/
|
|
|
|
|
double setNumberFraction(const fourdst::atomic::Species& species, const double& number_fraction);
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Sets the number fraction for multiple species.
|
|
|
|
|
* @param species The vector of species to set the number fractions for.
|
|
|
|
|
* @param number_fractions The vector of number fractions corresponding to the species.
|
|
|
|
|
* @return The vector of the previous number fractions that were set.
|
|
|
|
|
* @throws See `setNumberFraction(const std::vector<std::string>&, const std::vector<double>&)` for exceptions.
|
|
|
|
|
*/
|
|
|
|
|
std::vector<double> setNumberFraction(const std::vector<fourdst::atomic::Species>& species, const std::vector<double>& number_fractions);
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Mixes this composition with another to produce a new composition.
|
|
|
|
|
* @details The mixing is performed linearly on the mass fractions. The formula for each species is:
|
|
|
|
|
* `new_X_i = fraction * this_X_i + (1 - fraction) * other_X_i`.
|
|
|
|
|
* The resulting composition is automatically finalized.
|
|
|
|
|
* @param other The other composition to mix with.
|
|
|
|
|
* @param fraction The mixing fraction. A value of 1.0 means the new composition is 100% `this`, 0.0 means 100% `other`.
|
|
|
|
|
* @return A new, finalized `Composition` object representing the mixture.
|
|
|
|
|
* @pre Both `this` and `other` compositions must be finalized.
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if either composition is not finalized.
|
|
|
|
|
* @throws exceptions::InvalidCompositionError if the fraction is not between 0 and 1.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] Composition mix(const Composition& other, double fraction) const;
|
|
|
|
|
[[nodiscard]] const std::set<atomic::Species> &getRegisteredSpecies() const override;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Gets the mass fractions of all species in the composition.
|
|
|
|
|
@@ -603,7 +336,7 @@ namespace fourdst::composition {
|
|
|
|
|
* @return An unordered map of symbols to their mass fractions.
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] std::unordered_map<std::string, double> getMassFraction() const override;
|
|
|
|
|
[[nodiscard]] std::unordered_map<atomic::Species, double> getMassFraction() const override;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Gets the mass fraction for a given symbol.
|
|
|
|
|
@@ -651,7 +384,7 @@ namespace fourdst::composition {
|
|
|
|
|
* @return An unordered map of symbols to their number fractions.
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] std::unordered_map<std::string, double> getNumberFraction() const override;
|
|
|
|
|
[[nodiscard]] std::unordered_map<atomic::Species, double> getNumberFraction() const override;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Gets the molar abundance (X_i / A_i) for a given symbol.
|
|
|
|
|
@@ -671,35 +404,7 @@ namespace fourdst::composition {
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
|
|
|
|
|
* @throws exceptions::UnregisteredSymbolError if the isotope is not registered in the composition.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] double getMolarAbundance(const fourdst::atomic::Species& species) const override;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Gets the composition entry and global composition data for a given symbol.
|
|
|
|
|
* @pre The composition must be finalized.
|
|
|
|
|
* @param symbol The symbol to get the composition for.
|
|
|
|
|
* @return A pair containing the CompositionEntry and GlobalComposition for the given symbol.
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
|
|
|
|
|
* @throws exceptions::UnregisteredSymbolError if the symbol is not in the composition.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] std::pair<CompositionEntry, GlobalComposition> getComposition(const std::string& symbol) const;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Gets the composition entry and global composition data for a given species.
|
|
|
|
|
* @pre The composition must be finalized.
|
|
|
|
|
* @param species The species to get the composition for.
|
|
|
|
|
* @return A pair containing the CompositionEntry and GlobalComposition for the given species.
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
|
|
|
|
|
* @throws exceptions::UnregisteredSymbolError if the species is not in the composition.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] std::pair<CompositionEntry, GlobalComposition> getComposition(const fourdst::atomic::Species& species) const;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Gets all composition entries and the global composition data.
|
|
|
|
|
* @pre The composition must be finalized.
|
|
|
|
|
* @return A pair containing an unordered map of all CompositionEntries and the GlobalComposition.
|
|
|
|
|
* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] std::pair<std::unordered_map<std::string, CompositionEntry>, GlobalComposition> getComposition() const;
|
|
|
|
|
[[nodiscard]] double getMolarAbundance(const atomic::Species& species) const override;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Compute the mean particle mass of the composition.
|
|
|
|
|
@@ -709,14 +414,6 @@ namespace fourdst::composition {
|
|
|
|
|
*/
|
|
|
|
|
[[nodiscard]] double getMeanParticleMass() const override;
|
|
|
|
|
|
|
|
|
|
/**
|
|
|
|
|
* @brief Compute the mean atomic number of the composition.
|
|
|
|
|
* @pre The composition must be finalized.
|
|
|
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* @return Mean atomic number <Z>.
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* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
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*/
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[[nodiscard]] double getMeanAtomicNumber() const override;
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/**
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* @brief Compute the electron abundance of the composition.
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* @details Ye is defined as the sum over all species of (Z_i * X_i / A_i), where Z_i is the atomic number, X_i is the mass fraction, and A_i is the atomic mass of species i.
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@@ -725,49 +422,6 @@ namespace fourdst::composition {
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*/
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[[nodiscard]] double getElectronAbundance() const override;
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/**
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* @brief Creates a new Composition object containing a subset of species from this one.
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* @param symbols The symbols to include in the subset.
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* @param method The method for handling the abundances of the new subset. Can be "norm" (normalize abundances to sum to 1) or "none" (keep original abundances).
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* @return A new `Composition` object containing the subset.
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* @throws exceptions::UnregisteredSymbolError if any requested symbol is not in the original composition.
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* @throws exceptions::InvalidMixingMode if an invalid method is provided.
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* @throws exceptions::FailedToFinalizeCompositionError if normalization fails.
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*/
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[[nodiscard]] Composition subset(const std::vector<std::string>& symbols, const std::string& method="norm") const;
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/**
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* @brief Checks if a symbol is registered in the composition.
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* @param symbol The symbol to check.
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* @return True if the symbol is registered, false otherwise.
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*/
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[[nodiscard]] bool hasSymbol(const std::string& symbol) const override;
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/**
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* @brief Checks if a species is registered in the composition.
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* @param species The species to check.
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* @return True if the species is registered, false otherwise.
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*/
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[[nodiscard]] bool hasSpecies(const fourdst::atomic::Species &species) const override;
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/**
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* @brief Checks if a given isotope is present in the composition.
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* @pre The composition must be finalized.
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* @param isotope The isotope to check for.
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* @return True if the isotope is in the composition, false otherwise.
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* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
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*/
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[[nodiscard]] bool contains(const atomic::Species& isotope) const override;
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/**
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* @brief Sets the composition mode (mass fraction vs. number fraction).
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* @details This function converts all entries in the composition to the specified mode.
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* @pre The composition must be finalized before the mode can be switched.
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* @param massFracMode True to switch to mass fraction mode, false for number fraction mode.
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* @throws exceptions::CompositionNotFinalizedError if the composition is not finalized.
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* @throws std::runtime_error if the conversion fails for an unknown reason.
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*/
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void setCompositionMode(bool massFracMode);
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/**
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* @brief Gets the current canonical composition (X, Y, Z).
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@@ -850,22 +504,12 @@ namespace fourdst::composition {
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*/
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friend std::ostream& operator<<(std::ostream& os, const Composition& composition);
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/**
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* @brief Overloads the + operator to mix two compositions with a 50/50 fraction.
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* @details This is a convenience operator that calls `mix(other, 0.5)`.
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* @param other The other composition to mix with.
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* @return The new, mixed composition.
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* @pre Both compositions must be finalized.
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* @throws See `mix()` for exceptions.
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*/
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Composition operator+(const Composition& other) const;
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/**
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* @brief Returns an iterator to the beginning of the composition map.
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* @return An iterator to the beginning.
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*/
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auto begin() {
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return m_compositions.begin();
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return m_molarAbundances.begin();
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}
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/**
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@@ -873,7 +517,7 @@ namespace fourdst::composition {
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* @return A const iterator to the beginning.
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*/
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[[nodiscard]] auto begin() const {
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return m_compositions.cbegin();
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return m_molarAbundances.cbegin();
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}
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/**
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@@ -881,7 +525,7 @@ namespace fourdst::composition {
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* @return An iterator to the end.
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*/
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auto end() {
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return m_compositions.end();
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return m_molarAbundances.end();
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}
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/**
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@@ -889,7 +533,7 @@ namespace fourdst::composition {
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* @return A const iterator to the end.
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*/
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[[nodiscard]] auto end() const {
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return m_compositions.cend();
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return m_molarAbundances.cend();
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}
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};
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