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feat(eos): EOS now uses composition module

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EOS code updated to make use of composition module. This is part of the larger change to change all composition handling to use the composition module. Note that the current implimentation is a bit hacky since it simply copies back and forth to the alredy used HELMEOSInput and HELMEOSOutput structs. In furture this can be more tightly connected to avoid extra copies.
This commit is contained in:
Emily Boudreaux
2025-06-16 15:00:33 -04:00
parent 517a4cf44d
commit 4f47dc97a8
2 changed files with 569 additions and 487 deletions
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1018
src/composition/private/composition.cpp
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38
src/composition/public/composition.h
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@@ -277,7 +277,7 @@ namespace serif::composition {
* Composition comp(symbols);
* @endcode
*/
Composition(const std::vector<std::string>& symbols);
explicit Composition(const std::vector<std::string>& symbols);
/**
* @brief Constructs a Composition with the given symbols as a set.
@@ -288,7 +288,7 @@ namespace serif::composition {
* Composition comp(symbols);
* @endcode
*/
Composition(const std::set<std::string>& symbols);
explicit Composition(const std::set<std::string>& symbols);
/**
* @brief Constructs a Composition with the given symbols and mass fractions.
@@ -304,6 +304,14 @@ namespace serif::composition {
*/
Composition(const std::vector<std::string>& symbols, const std::vector<double>& mass_fractions, bool massFracMode=true);
/**
* @brief Constructs a Composition from another Composition.
* @param composition The Composition to copy.
*/
Composition(const Composition& composition);
Composition& operator=(Composition const& other);
/**
* @brief Registers a new symbol.
* @param symbol The symbol to register.
@@ -333,7 +341,7 @@ namespace serif::composition {
* @brief Gets the registered symbols.
* @return A set of registered symbols.
*/
std::set<std::string> getRegisteredSymbols() const;
[[nodiscard]] std::set<std::string> getRegisteredSymbols() const;
/**
* @brief Sets the mass fraction for a given symbol.
@@ -390,40 +398,52 @@ namespace serif::composition {
* @brief Gets the mass fractions of all compositions.
* @return An unordered map of compositions with their mass fractions.
*/
std::unordered_map<std::string, double> getMassFraction() const;
[[nodiscard]] std::unordered_map<std::string, double> getMassFraction() const;
/**
* @brief Gets the mass fraction for a given symbol.
* @param symbol The symbol to get the mass fraction for.
* @return The mass fraction for the given symbol.
*/
double getMassFraction(const std::string& symbol) const;
[[nodiscard]] double getMassFraction(const std::string& symbol) const;
/**
* @brief Gets the number fraction for a given symbol.
* @param symbol The symbol to get the number fraction for.
* @return The number fraction for the given symbol.
*/
double getNumberFraction(const std::string& symbol) const;
[[nodiscard]] double getNumberFraction(const std::string& symbol) const;
/**
* @brief Gets the number fractions of all compositions.
* @return An unordered map of compositions with their number fractions.
*/
std::unordered_map<std::string, double> getNumberFraction() const;
[[nodiscard]] std::unordered_map<std::string, double> getNumberFraction() const;
/**
* @brief Gets the composition entry and global composition for a given symbol.
* @param symbol The symbol to get the composition for.
* @return A pair containing the CompositionEntry and GlobalComposition for the given symbol.
*/
std::pair<CompositionEntry, GlobalComposition> getComposition(const std::string& symbol) const;
[[nodiscard]] std::pair<CompositionEntry, GlobalComposition> getComposition(const std::string& symbol) const;
/**
* @brief Gets all composition entries and the global composition.
* @return A pair containing an unordered map of CompositionEntries and the GlobalComposition.
*/
std::pair<std::unordered_map<std::string, CompositionEntry>, GlobalComposition> getComposition() const;
[[nodiscard]] std::pair<std::unordered_map<std::string, CompositionEntry>, GlobalComposition> getComposition() const;
/**
* @brief Compute the mean particle mass of the composition.
* @return Mean particle mass in g.
*/
[[nodiscard]] double getMeanParticleMass() const;
/**
* @brief Compute the mean atomic mass number of the composition.
* @return Mean atomic mass number.
*/
[[nodiscard]] double getMeanAtomicNumber() const;
/**
* @brief Gets a subset of the composition.