composition.h

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/* ***********************************************************************
//
//   Copyright (C) 2025 -- The 4D-STAR Collaboration
//   File Author: Emily Boudreaux
//   Last Modified: March 26, 2025
//
//   4DSSE is free software; you can use it and/or modify
//   it under the terms and restrictions the GNU General Library Public
//   License version 3 (GPLv3) as published by the Free Software Foundation.
//
//   4DSSE is distributed in the hope that it will be useful,
//   but WITHOUT ANY WARRANTY; without even the implied warranty of
//   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
//   See the GNU Library General Public License for more details.
//
//   You should have received a copy of the GNU Library General Public License
//   along with this software; if not, write to the Free Software
//   Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
//
// *********************************************************************** */
#pragma once
 
#include <string>
#include <unordered_map>
#include <set>
 
#include <optional>
#include <unordered_set>
#include <expected>
 
#include "fourdst/config/config.h"
#include "fourdst/logging/logging.h"
#include "fourdst/composition/composition_abstract.h"
#include "fourdst/atomic/atomicSpecies.h"
 
namespace fourdst::composition {
    struct CanonicalComposition {
        double X = 0.0; 
        double Y = 0.0; 
        double Z = 0.0; 

        friend std::ostream& operator<<(std::ostream& os, const CanonicalComposition& composition) {
            os << "<CanonicalComposition: "
               << "X = " << composition.X << ", "
               << "Y = " << composition.Y << ", "
               << "Z = " << composition.Z << ">";
            return os;
        }
    };

    // ReSharper disable once CppClassCanBeFinal
    class Composition final : public CompositionAbstract {
    public:
        using iterator = detail::CompositionIterator<false>;
        using const_iterator = detail::CompositionIterator<true>;
    private:
        struct CompositionCache {
            std::optional<CanonicalComposition> canonicalComp; 
            std::optional<std::vector<double>> massFractions; 
            std::optional<std::vector<double>> numberFractions; 
            std::optional<std::vector<double>> molarAbundances; 
            std::optional<std::vector<atomic::Species>> sortedSpecies; 
            std::optional<std::vector<std::string>> sortedSymbols; 
            std::optional<double> Ye; 
            std::optional<std::size_t> hash;

            void clear() {
                canonicalComp = std::nullopt;
                massFractions = std::nullopt;
                numberFractions = std::nullopt;
                molarAbundances = std::nullopt;
                sortedSymbols = std::nullopt;
                sortedSpecies = std::nullopt;
                Ye = std::nullopt;
                hash = std::nullopt;
            }

            [[nodiscard]] bool is_clear() const {
                return !canonicalComp.has_value() && !massFractions.has_value() &&
                       !numberFractions.has_value() && !molarAbundances.has_value() && !sortedSymbols.has_value() &&
                       !Ye.has_value() && !sortedSpecies.has_value() && !hash.has_value();
            }
        };
 
        enum class SpeciesIndexLookupError : uint8_t {
            NO_REGISTERED_SPECIES,
            SPECIES_NOT_FOUND
        };
    private:
        static quill::Logger* getLogger() {
            static quill::Logger* logger = logging::LogManager::getInstance().getLogger("log");
            return logger;
        }
 
        // std::set<atomic::Species> m_registeredSpecies; ///< Set of registered species in the composition.
        // std::map<atomic::Species, double> m_molarAbundances; ///< Map of species to their molar abundances.
 
        std::vector<atomic::Species> m_species;
        std::vector<double> m_molarAbundances;
 
        mutable CompositionCache m_cache; 
 
    private:
        [[nodiscard]] std::expected<std::ptrdiff_t, SpeciesIndexLookupError> findSpeciesIndex(const atomic::Species &species) const noexcept;
        [[nodiscard]] static std::vector<atomic::Species> symbolVectorToSpeciesVector(const std::vector<std::string>& symbols);
 
    public:
        Composition() = default;

        ~Composition() override = default;

        explicit Composition(const std::vector<std::string>& symbols);

        explicit Composition(const std::vector<atomic::Species>& species);

        explicit Composition(const std::set<std::string>& symbols);

        explicit Composition(const std::set<atomic::Species>& species);
 
        explicit Composition(const std::unordered_set<std::string>& symbols);
        explicit Composition(const std::unordered_set<atomic::Species>& species);

        Composition(const std::vector<std::string>& symbols, const std::vector<double>& molarAbundances);

        Composition(const std::vector<atomic::Species>& species, const std::vector<double>& molarAbundances);

        Composition(const std::set<std::string>& symbols, const std::vector<double>& molarAbundances);
 
        explicit Composition(const std::unordered_map<std::string, double>& symbolMolarAbundances);
        explicit Composition(const std::map<std::string, double>& symbolMolarAbundances);
 
        explicit Composition(const std::unordered_map<atomic::Species, double>& speciesMolarAbundances);
        explicit Composition(const std::map<atomic::Species, double>& speciesMolarAbundances);
 

        Composition(const Composition& composition);
 
        explicit Composition(const CompositionAbstract& composition);

        Composition& operator=(Composition const& other);
        Composition& operator=(const CompositionAbstract& other);

        void registerSymbol(const std::string& symbol);

        void registerSymbol(const std::vector<std::string>& symbols);

        void registerSpecies(const atomic::Species& species) noexcept;
 

        void registerSpecies(const std::vector<atomic::Species>& species) noexcept;

        [[nodiscard]] bool contains(const atomic::Species& species) const noexcept override;

        [[nodiscard]] bool contains(const std::string& symbol) const override;

        [[nodiscard]] size_t size() const noexcept override;

        void setMolarAbundance(
            const std::string& symbol,
            const double& molar_abundance
        );

        void setMolarAbundance(
            const atomic::Species& species,
            const double& molar_abundance
        );

        void setMolarAbundance(
            const std::vector<std::string>& symbols,
            const std::vector<double>& molar_abundances
        );

        void setMolarAbundance(
            const std::vector<atomic::Species>& species,
            const std::vector<double>& molar_abundances
        );

        void setMolarAbundance(
            const std::set<std::string>& symbols,
            const std::vector<double>& molar_abundances
        );

        void setMolarAbundance(
            const std::set<atomic::Species>& species,
            const std::vector<double>& molar_abundances
        );

        [[nodiscard]] std::set<std::string> getRegisteredSymbols() const noexcept override;

        [[nodiscard]] const std::vector<atomic::Species> &getRegisteredSpecies() const noexcept override;

        [[nodiscard]] std::unordered_map<atomic::Species, double> getMassFraction() const noexcept override;

        [[nodiscard]] double getMassFraction(const std::string& symbol) const override;

        [[nodiscard]] double getMassFraction(const atomic::Species& species) const override;

        [[nodiscard]] double getNumberFraction(const std::string& symbol) const override;

        [[nodiscard]] double getNumberFraction(const atomic::Species& species) const override;

        [[nodiscard]] std::unordered_map<atomic::Species, double> getNumberFraction() const noexcept override;

        [[nodiscard]] double getMolarAbundance(const std::string& symbol) const override;

        [[nodiscard]] double getMolarAbundance(const atomic::Species& species) const override;

        [[nodiscard]] double getMeanParticleMass() const noexcept override;

        [[nodiscard]] double getElectronAbundance() const noexcept override;
 

        [[nodiscard]] CanonicalComposition getCanonicalComposition() const;

        [[nodiscard]] std::vector<double> getMassFractionVector() const noexcept override;

        [[nodiscard]] std::vector<double> getNumberFractionVector() const noexcept override;

        [[nodiscard]] std::vector<double> getMolarAbundanceVector() const noexcept override;

        [[nodiscard]] size_t getSpeciesIndex(const std::string& symbol) const override;

        [[nodiscard]] size_t getSpeciesIndex(const atomic::Species& species) const override;

        [[nodiscard]] atomic::Species getSpeciesAtIndex(size_t index) const override;
 
        [[nodiscard]] std::unique_ptr<CompositionAbstract> clone() const override;

        friend std::ostream& operator<<(std::ostream& os, const Composition& composition);

        [[nodiscard]] iterator begin() override {
            return {m_species.begin(), m_molarAbundances.begin()};
        }

        [[nodiscard]] const_iterator begin() const override {
            return {m_species.cbegin(), m_molarAbundances.cbegin()};
        }

        [[nodiscard]] detail::CompositionIterator<false> end() override {
            return {m_species.end(), m_molarAbundances.end()};
        }

        [[nodiscard]] detail::CompositionIterator<true> end() const override {
            return {m_species.cend(), m_molarAbundances.cend()};
        }
 
        [[nodiscard]] std::size_t hash() const override;
 
    };
 
    inline bool operator==(const Composition& a, const Composition& b) noexcept {
        if (a.size() != b.size()) return false;
 
        if (a.getRegisteredSpecies() != b.getRegisteredSpecies())
            return false;
 
        return a.hash() == b.hash();
    }
}; // namespace fourdst::composition