270 lines
11 KiB
C
270 lines
11 KiB
C
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#pragma once
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#include <string_view>
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#include "fourdst/composition/atomicSpecies.h"
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#include "fourdst/logging/logging.h"
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#include "quill/Logger.h"
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#include <unordered_map>
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#include <vector>
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#include <memory>
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#include <unordered_set>
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#include <cstdint>
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#include "cppad/cppad.hpp"
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namespace gridfire::reaction {
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/**
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* @struct REACLIBRateCoefficientSet
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* @brief Holds the seven fitting parameters for a single REACLIB rate set.
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* @details The thermonuclear reaction rate for a single set is calculated as:
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* rate = exp(a0 + a1/T9 + a2/T9^(-1/3) + a3*T9^(1/3) + a4*T9 + a5*T9^(5/3) + a6*ln(T9))
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* where T9 is the temperature in billions of Kelvin. The total rate for a
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* reaction is the sum of the rates from all its sets.
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*/
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struct REACLIBRateCoefficientSet {
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const double a0;
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const double a1;
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const double a2;
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const double a3;
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const double a4;
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const double a5;
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const double a6;
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friend std::ostream& operator<<(std::ostream& os, const REACLIBRateCoefficientSet& r) {
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os << "[" << r.a0 << ", " << r.a1 << ", " << r.a2 << ", "
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<< r.a3 << ", " << r.a4 << ", " << r.a5 << ", " << r.a6 << "]";
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return os;
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}
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};
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class Reaction {
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public:
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Reaction(
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const std::string_view id,
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const double qValue,
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const std::vector<fourdst::atomic::Species>& reactants,
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const std::vector<fourdst::atomic::Species>& products,
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const bool reverse = false
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);
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virtual ~Reaction() = default;
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virtual std::unique_ptr<Reaction> clone() const = 0;
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virtual double calculate_rate(double T9) const = 0;
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virtual CppAD::AD<double> calculate_rate(const CppAD::AD<double> T9) const = 0;
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virtual std::string_view peName() const { return ""; }
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[[nodiscard]] bool contains(const fourdst::atomic::Species& species) const;
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[[nodiscard]] bool contains_reactant(const fourdst::atomic::Species& species) const;
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[[nodiscard]] bool contains_product(const fourdst::atomic::Species& species) const;
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std::unordered_set<fourdst::atomic::Species> all_species() const;
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std::unordered_set<fourdst::atomic::Species> reactant_species() const;
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std::unordered_set<fourdst::atomic::Species> product_species() const;
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size_t num_species() const;
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int stoichiometry(const fourdst::atomic::Species& species) const;
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std::unordered_map<fourdst::atomic::Species, int> stoichiometry() const;
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std::string_view id() const { return m_id; }
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double qValue() const { return m_qValue; }
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const std::vector<fourdst::atomic::Species>& reactants() const { return m_reactants; }
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const std::vector<fourdst::atomic::Species>& products() const { return m_products; }
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bool is_reverse() const { return m_reverse; }
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double excess_energy() const;
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bool operator==(const Reaction& other) const { return m_id == other.m_id; }
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bool operator!=(const Reaction& other) const { return !(*this == other); }
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[[nodiscard]] uint64_t hash(uint64_t seed) const;
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protected:
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quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
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std::string m_id;
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double m_qValue = 0.0; ///< Q-value of the reaction
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std::vector<fourdst::atomic::Species> m_reactants; ///< Reactants of the reaction
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std::vector<fourdst::atomic::Species> m_products; ///< Products of the reaction
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bool m_reverse = false;
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};
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class ReactionSet {
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public:
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explicit ReactionSet(std::vector<std::unique_ptr<Reaction>> reactions);
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ReactionSet(const ReactionSet& other);
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ReactionSet& operator=(const ReactionSet& other);
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virtual ~ReactionSet() = default;
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virtual void add_reaction(std::unique_ptr<Reaction> reaction);
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virtual void remove_reaction(const std::unique_ptr<Reaction>& reaction);
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bool contains(const std::string_view& id) const;
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bool contains(const Reaction& reaction) const;
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size_t size() const { return m_reactions.size(); }
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void sort(double T9=1.0);
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bool contains_species(const fourdst::atomic::Species& species) const;
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bool contains_reactant(const fourdst::atomic::Species& species) const;
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bool contains_product(const fourdst::atomic::Species& species) const;
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[[nodiscard]] const Reaction& operator[](size_t index) const;
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[[nodiscard]] const Reaction& operator[](const std::string_view& id) const;
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bool operator==(const ReactionSet& other) const;
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bool operator!=(const ReactionSet& other) const;
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[[nodiscard]] uint64_t hash(uint64_t seed = 0) const;
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auto begin() { return m_reactions.begin(); }
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auto begin() const { return m_reactions.cbegin(); }
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auto end() { return m_reactions.end(); }
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auto end() const { return m_reactions.cend(); }
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protected:
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quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
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std::vector<std::unique_ptr<Reaction>> m_reactions;
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std::string m_id;
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std::unordered_map<std::string, Reaction*> m_reactionNameMap; ///< Maps reaction IDs to Reaction objects for quick lookup
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};
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/**
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* @struct REACLIBReaction
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* @brief Represents a single nuclear reaction from the JINA REACLIB database.
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* @details This struct is designed to be constructed at compile time (constexpr) from
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* the data parsed by the Python generation script. It stores all necessary
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* information to identify a reaction and calculate its rate.
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*/
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class REACLIBReaction final : public Reaction {
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public:
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/**
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* @brief Constructs a REACLIBReaction object at compile time.
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* @param id A unique string identifier generated by the Python script.
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* @param peName
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* @param chapter The REACLIB chapter number, defining the reaction structure.
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* @param reactants A vector of strings with the names of the reactant species.
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* @param products A vector of strings with the names of the product species.
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* @param qValue The Q-value of the reaction in MeV.
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* @param label The source label for the rate data (e.g., "wc12w", "st08").
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* @param sets A vector of RateFitSet, containing the fitting coefficients for the rate.
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* @param reverse A boolean indicating if the reaction is reversed (default is false).
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*/
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REACLIBReaction(
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const std::string_view id,
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const std::string_view peName,
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const int chapter,
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const std::vector<fourdst::atomic::Species> &reactants,
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const std::vector<fourdst::atomic::Species> &products,
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const double qValue,
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const std::string_view label,
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const REACLIBRateCoefficientSet &sets,
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const bool reverse = false);
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[[nodiscard]] std::unique_ptr<Reaction> clone() const override;
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[[nodiscard]] double calculate_rate(const double T9) const override;
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[[nodiscard]] CppAD::AD<double> calculate_rate(const CppAD::AD<double> T9) const override;
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template <typename GeneralScalarType>
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[[nodiscard]] GeneralScalarType calculate_rate(const GeneralScalarType T9) const {
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const GeneralScalarType T913 = CppAD::pow(T9, 1.0/3.0);
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const GeneralScalarType rateExponent = m_rateCoefficients.a0 +
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m_rateCoefficients.a1 / T9 +
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m_rateCoefficients.a2 / T913 +
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m_rateCoefficients.a3 * T913 +
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m_rateCoefficients.a4 * T9 +
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m_rateCoefficients.a5 * CppAD::pow(T9, 5.0/3.0) +
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m_rateCoefficients.a6 * CppAD::log(T9);
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return CppAD::exp(rateExponent);
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}
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[[nodiscard]] std::string_view peName() const override { return m_peName; }
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[[nodiscard]] int chapter() const { return m_chapter; }
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[[nodiscard]] std::string_view sourceLabel() const { return m_sourceLabel; }
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[[nodiscard]] const REACLIBRateCoefficientSet& rateCoefficients() const { return m_rateCoefficients; }
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friend std::ostream& operator<<(std::ostream& os, const REACLIBReaction& reaction);
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private:
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std::string m_peName; ///< Name of the reaction in (projectile, ejectile) notation (e.g. p(p, g)d)
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int m_chapter; ///< Chapter number from the REACLIB database, defining the reaction structure.
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std::string m_sourceLabel; ///< Source label for the rate data, indicating the origin of the rate coefficients (e.g., "wc12w", "st08").
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REACLIBRateCoefficientSet m_rateCoefficients;
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};
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class REACLIBReactionSet final : public ReactionSet {
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public:
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explicit REACLIBReactionSet(std::vector<REACLIBReaction>);
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std::unordered_set<std::string> peNames() const;
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friend std::ostream& operator<<(std::ostream& os, const REACLIBReactionSet& set);
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};
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class REACLIBLogicalReaction final : public Reaction {
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public:
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explicit REACLIBLogicalReaction(const std::vector<REACLIBReaction> &reactions);
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explicit REACLIBLogicalReaction(const REACLIBReaction &reaction);
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void add_reaction(const REACLIBReaction& reaction);
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[[nodiscard]] std::unique_ptr<Reaction> clone() const override;
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[[nodiscard]] std::string_view peName() const override { return m_id; };
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[[nodiscard]] size_t size() const { return m_rates.size(); }
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[[nodiscard]] std::vector<std::string> sources() const { return m_sources; }
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[[nodiscard]] double calculate_rate(const double T9) const override;
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[[nodiscard]] CppAD::AD<double> calculate_rate(const CppAD::AD<double> T9) const override;
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template <typename T>
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[[nodiscard]] T calculate_rate(const T T9) const {
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T sum = static_cast<T>(0.0);
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const T T913 = CppAD::pow(T9, 1.0/3.0);
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const T T953 = CppAD::pow(T9, 5.0/3.0);
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const T logT9 = CppAD::log(T9);
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// ReSharper disable once CppUseStructuredBinding
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for (const auto& rate : m_rates) {
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const T exponent = rate.a0 +
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rate.a1 / T9 +
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rate.a2 / T913 +
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rate.a3 * T913 +
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rate.a4 * T9 +
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rate.a5 * T953 +
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rate.a6 * logT9;
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sum += CppAD::exp(exponent);
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}
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return sum;
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}
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[[nodiscard]] int chapter() const { return m_chapter; }
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auto begin() { return m_rates.begin(); }
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auto begin() const { return m_rates.cbegin(); }
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auto end() { return m_rates.end(); }
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auto end() const { return m_rates.cend(); }
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private:
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int m_chapter;
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std::vector<std::string> m_sources;
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std::vector<REACLIBRateCoefficientSet> m_rates;
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};
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class REACLIBLogicalReactionSet final : public ReactionSet {
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public:
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REACLIBLogicalReactionSet() = delete;
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explicit REACLIBLogicalReactionSet(const REACLIBReactionSet& reactionSet);
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[[nodiscard]] std::unordered_set<std::string> peNames() const;
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private:
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std::unordered_set<std::string> m_peNames;
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};
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}
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