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feat(python): added robust python bindings covering the entire codebase

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Emily Boudreaux
2025-07-23 16:26:30 -04:00
parent 6a22cb65b8
commit f20bffc411
134 changed files with 2202 additions and 170 deletions
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src/include/gridfire/reaction/reaclib.h Normal file
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#pragma once
#include "gridfire/reaction/reaction.h"
namespace gridfire::reaclib {
static bool s_initialized = false;
/**
* @brief Provides global access to the fully initialized REACLIB reaction set.
*
* This function uses a singleton pattern to ensure the reaction data is loaded
* from the embedded binary only once, the very first time it is requested.
*
* @return A constant reference to the application-wide reaction set.
*/
const reaction::LogicalReactionSet& get_all_reactions();
} // namespace gridfire::reaclib

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src/include/gridfire/reaction/reaction.h Normal file
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#pragma once
#include <string_view>
#include "fourdst/composition/atomicSpecies.h"
#include "fourdst/logging/logging.h"
#include "quill/Logger.h"
#include <unordered_map>
#include <vector>
#include <unordered_set>
#include "cppad/cppad.hpp"
#include "xxhash64.h"
/**
* @file reaction.h
* @brief Defines classes for representing and managing nuclear reactions.
*
* This file contains the core data structures for handling nuclear reactions,
* including individual reactions from specific sources (`Reaction`), collections
* of reactions (`ReactionSet`), and logical reactions that aggregate rates from
* multiple sources (`LogicalReaction`, `LogicalReactionSet`).
*/
namespace gridfire::reaction {
/**
* @struct RateCoefficientSet
* @brief Holds the seven coefficients for the REACLIB rate equation.
*
* This struct stores the parameters (a0-a6) used to calculate reaction rates
* as a function of temperature.
*/
struct RateCoefficientSet {
double a0; ///< Coefficient a0
double a1; ///< Coefficient a1
double a2; ///< Coefficient a2
double a3; ///< Coefficient a3
double a4; ///< Coefficient a4
double a5; ///< Coefficient a5
double a6; ///< Coefficient a6
/**
* @brief Overloads the stream insertion operator for easy printing.
* @param os The output stream.
* @param r The RateCoefficientSet to print.
* @return The output stream.
*/
friend std::ostream& operator<<(std::ostream& os, const RateCoefficientSet& r) {
os << "[" << r.a0 << ", " << r.a1 << ", " << r.a2 << ", "
<< r.a3 << ", " << r.a4 << ", " << r.a5 << ", " << r.a6 << "]";
return os;
}
};
/**
* @class Reaction
* @brief Represents a single nuclear reaction from a specific data source.
*
* This class encapsulates all properties of a single nuclear reaction as defined
* in formats like REACLIB, including reactants, products, Q-value, and rate
* coefficients from a particular evaluation (source).
*
* Example:
* @code
* // Assuming species and rate coefficients are defined
* Reaction p_gamma_d(
* "H_1_H_1_to_H_2", "p(p,g)d", 1, {H_1, H_1}, {H_2}, 5.493, "st08", rate_coeffs
* );
* double rate = p_gamma_d.calculate_rate(0.1); // T9 = 0.1
* @endcode
*/
class Reaction {
public:
/**
* @brief Virtual destructor.
*/
virtual ~Reaction() = default;
/**
* @brief Constructs a Reaction object.
* @param id A unique identifier for the reaction.
* @param peName The name in (projectile, ejectile) notation (e.g., "p(p,g)d").
* @param chapter The REACLIB chapter number, defining reaction structure.
* @param reactants A vector of reactant species.
* @param products A vector of product species.
* @param qValue The Q-value of the reaction in MeV.
* @param label The source label for the rate data (e.g., "wc12", "st08").
* @param sets The set of rate coefficients.
* @param reverse True if this is a reverse reaction rate.
*/
Reaction(
const std::string_view id,
const std::string_view peName,
const int chapter,
const std::vector<fourdst::atomic::Species> &reactants,
const std::vector<fourdst::atomic::Species> &products,
const double qValue,
const std::string_view label,
const RateCoefficientSet &sets,
const bool reverse = false);
/**
* @brief Calculates the reaction rate for a given temperature.
* @param T9 The temperature in units of 10^9 K.
* @return The calculated reaction rate.
*/
[[nodiscard]] virtual double calculate_rate(const double T9) const;
/**
* @brief Calculates the reaction rate for a given temperature using CppAD types.
* @param T9 The temperature in units of 10^9 K, as a CppAD::AD<double>.
* @return The calculated reaction rate, as a CppAD::AD<double>.
*/
[[nodiscard]] virtual CppAD::AD<double> calculate_rate(const CppAD::AD<double> T9) const;
[[nodiscard]] virtual double calculate_forward_rate_log_derivative(const double T9) const;
/**
* @brief Gets the reaction name in (projectile, ejectile) notation.
* @return The reaction name (e.g., "p(p,g)d").
*/
[[nodiscard]] virtual std::string_view peName() const { return m_peName; }
/**
* @brief Gets the REACLIB chapter number.
* @return The chapter number.
*/
[[nodiscard]] int chapter() const { return m_chapter; }
/**
* @brief Gets the source label for the rate data.
* @return The source label (e.g., "wc12w", "st08").
*/
[[nodiscard]] std::string_view sourceLabel() const { return m_sourceLabel; }
/**
* @brief Gets the set of rate coefficients.
* @return A const reference to the RateCoefficientSet.
*/
[[nodiscard]] const RateCoefficientSet& rateCoefficients() const { return m_rateCoefficients; }
/**
* @brief Checks if the reaction involves a given species as a reactant or product.
* @param species The species to check for.
* @return True if the species is involved, false otherwise.
*/
[[nodiscard]] bool contains(const fourdst::atomic::Species& species) const;
/**
* @brief Checks if the reaction involves a given species as a reactant.
* @param species The species to check for.
* @return True if the species is a reactant, false otherwise.
*/
[[nodiscard]] bool contains_reactant(const fourdst::atomic::Species& species) const;
/**
* @brief Checks if the reaction involves a given species as a product.
* @param species The species to check for.
* @return True if the species is a product, false otherwise.
*/
[[nodiscard]] bool contains_product(const fourdst::atomic::Species& species) const;
/**
* @brief Gets a set of all unique species involved in the reaction.
* @return An unordered_set of all reactant and product species.
*/
[[nodiscard]] std::unordered_set<fourdst::atomic::Species> all_species() const;
/**
* @brief Gets a set of all unique reactant species.
* @return An unordered_set of reactant species.
*/
[[nodiscard]] std::unordered_set<fourdst::atomic::Species> reactant_species() const;
/**
* @brief Gets a set of all unique product species.
* @return An unordered_set of product species.
*/
[[nodiscard]] std::unordered_set<fourdst::atomic::Species> product_species() const;
/**
* @brief Gets the number of unique species involved in the reaction.
* @return The count of unique species.
*/
[[nodiscard]] size_t num_species() const;
/**
* @brief Calculates the stoichiometric coefficient for a given species.
* @param species The species for which to find the coefficient.
* @return The stoichiometric coefficient (negative for reactants, positive for products).
*/
[[nodiscard]] int stoichiometry(const fourdst::atomic::Species& species) const;
/**
* @brief Gets a map of all species to their stoichiometric coefficients.
* @return An unordered_map from species to their integer coefficients.
*/
[[nodiscard]] std::unordered_map<fourdst::atomic::Species, int> stoichiometry() const;
/**
* @brief Gets the unique identifier of the reaction.
* @return The reaction ID.
*/
[[nodiscard]] std::string_view id() const { return m_id; }
/**
* @brief Gets the Q-value of the reaction.
* @return The Q-value in whatever units the reaction was defined in (usually MeV).
*/
[[nodiscard]] double qValue() const { return m_qValue; }
/**
* @brief Gets the vector of reactant species.
* @return A const reference to the vector of reactants.
*/
[[nodiscard]] const std::vector<fourdst::atomic::Species>& reactants() const { return m_reactants; }
/**
* @brief Gets the vector of product species.
* @return A const reference to the vector of products.
*/
[[nodiscard]] const std::vector<fourdst::atomic::Species>& products() const { return m_products; }
/**
* @brief Checks if this is a reverse reaction rate.
* @return True if it is a reverse rate, false otherwise.
*/
[[nodiscard]] bool is_reverse() const { return m_reverse; }
/**
* @brief Calculates the excess energy from the mass difference of reactants and products.
* @return The excess energy in MeV.
*/
[[nodiscard]] double excess_energy() const;
/**
* @brief Compares this reaction with another for equality based on their IDs.
* @param other The other Reaction to compare with.
* @return True if the reaction IDs are the same.
*/
bool operator==(const Reaction& other) const { return m_id == other.m_id; }
/**
* @brief Compares this reaction with another for inequality.
* @param other The other Reaction to compare with.
* @return True if the reactions are not equal.
*/
bool operator!=(const Reaction& other) const { return !(*this == other); }
/**
* @brief Computes a hash for the reaction based on its ID.
* @param seed The seed for the hash function.
* @return A 64-bit hash value.
* @details Uses the XXHash64 algorithm on the reaction's ID string.
*/
[[nodiscard]] uint64_t hash(uint64_t seed = 0) const;
friend std::ostream& operator<<(std::ostream& os, const Reaction& r) {
return os << "(Reaction:" << r.m_id << ")";
}
protected:
quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
std::string m_id; ///< Unique identifier for the reaction (e.g., "h1+h1=>h2+e+nu").
std::string m_peName; ///< Name of the reaction in (projectile, ejectile) notation (e.g. "p(p,g)d").
int m_chapter; ///< Chapter number from the REACLIB database, defining the reaction structure.
double m_qValue = 0.0; ///< Q-value of the reaction in MeV.
std::vector<fourdst::atomic::Species> m_reactants; ///< Reactants of the reaction.
std::vector<fourdst::atomic::Species> m_products; ///< Products of the reaction.
std::string m_sourceLabel; ///< Source label for the rate data (e.g., "wc12w", "st08").
RateCoefficientSet m_rateCoefficients; ///< The seven rate coefficients.
bool m_reverse = false; ///< Flag indicating if this is a reverse reaction rate.
private:
/**
* @brief Template implementation for calculating the reaction rate.
* @tparam T The numeric type (double or CppAD::AD<double>).
* @param T9 The temperature in units of 10^9 K.
* @return The calculated reaction rate.
* @details The rate is calculated using the standard REACLIB formula:
* `rate = exp(a0 + a1/T9 + a2/T9^(1/3) + a3*T9^(1/3) + a4*T9 + a5*T9^(5/3) + a6*ln(T9))`
*/
template <typename T>
[[nodiscard]] T calculate_rate(const T T9) const {
const T T913 = CppAD::pow(T9, 1.0/3.0);
const T T953 = CppAD::pow(T9, 5.0/3.0);
const T logT9 = CppAD::log(T9);
const T exponent = m_rateCoefficients.a0 +
m_rateCoefficients.a1 / T9 +
m_rateCoefficients.a2 / T913 +
m_rateCoefficients.a3 * T913 +
m_rateCoefficients.a4 * T9 +
m_rateCoefficients.a5 * T953 +
m_rateCoefficients.a6 * logT9;
return CppAD::exp(exponent);
}
};
/**
* @class LogicalReaction
* @brief Represents a "logical" reaction that aggregates rates from multiple sources.
*
* A LogicalReaction shares the same reactants and products but combines rates
* from different evaluations (e.g., "wc12" and "st08" for the same physical
* reaction). The total rate is the sum of the individual rates.
* It inherits from Reaction, using the properties of the first provided reaction
* as its base properties (reactants, products, Q-value, etc.).
*/
class LogicalReaction final : public Reaction {
public:
/**
* @brief Constructs a LogicalReaction from a vector of `Reaction` objects.
* @param reactions A vector of reactions that represent the same logical process.
* @throws std::runtime_error if the provided reactions have inconsistent Q-values.
*/
explicit LogicalReaction(const std::vector<Reaction> &reactions);
/**
* @brief Adds another `Reaction` source to this logical reaction.
* @param reaction The reaction to add.
* @throws std::runtime_error if the reaction has a different `peName`, a duplicate
* source label, or an inconsistent Q-value.
*/
void add_reaction(const Reaction& reaction);
/**
* @brief Gets the number of source rates contributing to this logical reaction.
* @return The number of aggregated rates.
*/
[[nodiscard]] size_t size() const { return m_rates.size(); }
/**
* @brief Gets the list of source labels for the aggregated rates.
* @return A vector of source label strings.
*/
[[nodiscard]] std::vector<std::string> sources() const { return m_sources; }
/**
* @brief Calculates the total reaction rate by summing all source rates.
* @param T9 The temperature in units of 10^9 K.
* @return The total calculated reaction rate.
*/
[[nodiscard]] double calculate_rate(const double T9) const override;
[[nodiscard]] virtual double calculate_forward_rate_log_derivative(const double T9) const override;
/**
* @brief Calculates the total reaction rate using CppAD types.
* @param T9 The temperature in units of 10^9 K, as a CppAD::AD<double>.
* @return The total calculated reaction rate, as a CppAD::AD<double>.
*/
[[nodiscard]] CppAD::AD<double> calculate_rate(const CppAD::AD<double> T9) const override;
/** @name Iterators
* Provides iterators to loop over the rate coefficient sets.
*/
///@{
auto begin() { return m_rates.begin(); }
[[nodiscard]] auto begin() const { return m_rates.cbegin(); }
auto end() { return m_rates.end(); }
[[nodiscard]] auto end() const { return m_rates.cend(); }
///@}
///
friend std::ostream& operator<<(std::ostream& os, const LogicalReaction& r) {
os << "(LogicalReaction: " << r.id() << ", reverse: " << r.is_reverse() << ")";
return os;
}
private:
std::vector<std::string> m_sources; ///< List of source labels.
std::vector<RateCoefficientSet> m_rates; ///< List of rate coefficient sets from each source.
private:
/**
* @brief Template implementation for calculating the total reaction rate.
* @tparam T The numeric type (double or CppAD::AD<double>).
* @param T9 The temperature in units of 10^9 K.
* @return The total calculated reaction rate.
* @details This method iterates through all stored `RateCoefficientSet`s,
* calculates the rate for each, and returns their sum.
*/
template <typename T>
[[nodiscard]] T calculate_rate(const T T9) const {
T sum = static_cast<T>(0.0);
const T T913 = CppAD::pow(T9, 1.0/3.0);
const T T953 = CppAD::pow(T9, 5.0/3.0);
const T logT9 = CppAD::log(T9);
// ReSharper disable once CppUseStructuredBinding
for (const auto& rate : m_rates) {
const T exponent = rate.a0 +
rate.a1 / T9 +
rate.a2 / T913 +
rate.a3 * T913 +
rate.a4 * T9 +
rate.a5 * T953 +
rate.a6 * logT9;
sum += CppAD::exp(exponent);
}
return sum;
}
};
template <typename ReactionT>
class TemplatedReactionSet final {
public:
/**
* @brief Constructs a ReactionSet from a vector of reactions.
* @param reactions The initial vector of Reaction objects.
*/
explicit TemplatedReactionSet(std::vector<ReactionT> reactions);
TemplatedReactionSet();
/**
* @brief Copy constructor.
* @param other The ReactionSet to copy.
*/
TemplatedReactionSet(const TemplatedReactionSet<ReactionT>& other);
/**
* @brief Copy assignment operator.
* @param other The ReactionSet to assign from.
* @return A reference to this ReactionSet.
*/
TemplatedReactionSet<ReactionT>& operator=(const TemplatedReactionSet<ReactionT>& other);
/**
* @brief Adds a reaction to the set.
* @param reaction The Reaction to add.
*/
void add_reaction(ReactionT reaction);
/**
* @brief Removes a reaction from the set.
* @param reaction The Reaction to remove.
*/
void remove_reaction(const ReactionT& reaction);
/**
* @brief Checks if the set contains a reaction with the given ID.
* @param id The ID of the reaction to find.
* @return True if the reaction is in the set, false otherwise.
*/
[[nodiscard]] bool contains(const std::string_view& id) const;
/**
* @brief Checks if the set contains the given reaction.
* @param reaction The Reaction to find.
* @return True if the reaction is in the set, false otherwise.
*/
[[nodiscard]] bool contains(const Reaction& reaction) const;
/**
* @brief Gets the number of reactions in the set.
* @return The size of the set.
*/
[[nodiscard]] size_t size() const { return m_reactions.size(); }
/**
* @brief Removes all reactions from the set.
*/
void clear();
/**
* @brief Checks if any reaction in the set involves the given species.
* @param species The species to check for.
* @return True if the species is involved in any reaction.
*/
[[nodiscard]] bool contains_species(const fourdst::atomic::Species& species) const;
/**
* @brief Checks if any reaction in the set contains the given species as a reactant.
* @param species The species to check for.
* @return True if the species is a reactant in any reaction.
*/
[[nodiscard]] bool contains_reactant(const fourdst::atomic::Species& species) const;
/**
* @brief Checks if any reaction in the set contains the given species as a product.
* @param species The species to check for.
* @return True if the species is a product in any reaction.
*/
[[nodiscard]] bool contains_product(const fourdst::atomic::Species& species) const;
/**
* @brief Accesses a reaction by its index.
* @param index The index of the reaction to access.
* @return A const reference to the Reaction.
* @throws std::out_of_range if the index is out of bounds.
*/
[[nodiscard]] const ReactionT& operator[](size_t index) const;
/**
* @brief Accesses a reaction by its ID.
* @param id The ID of the reaction to access.
* @return A const reference to the Reaction.
* @throws std::out_of_range if no reaction with the given ID exists.
*/
[[nodiscard]] const ReactionT& operator[](const std::string_view& id) const;
/**
* @brief Compares this set with another for equality.
* @param other The other ReactionSet to compare with.
* @return True if the sets are equal (same size and hash).
*/
bool operator==(const TemplatedReactionSet& other) const;
/**
* @brief Compares this set with another for inequality.
* @param other The other ReactionSet to compare with.
* @return True if the sets are not equal.
*/
bool operator!=(const TemplatedReactionSet& other) const;
/**
* @brief Computes a hash for the entire set.
* @param seed The seed for the hash function.
* @return A 64-bit hash value.
* @details The algorithm computes the hash of each individual reaction,
* sorts the hashes, and then computes a final hash over the sorted list
* of hashes. This ensures the hash is order-independent.
*/
[[nodiscard]] uint64_t hash(uint64_t seed = 0) const;
/** @name Iterators
* Provides iterators to loop over the reactions in the set.
*/
///@{
auto begin() { return m_reactions.begin(); }
[[nodiscard]] auto begin() const { return m_reactions.cbegin(); }
auto end() { return m_reactions.end(); }
[[nodiscard]] auto end() const { return m_reactions.cend(); }
///@}
///
friend std::ostream& operator<<(std::ostream& os, const TemplatedReactionSet<ReactionT>& r) {
os << "(ReactionSet: [";
int counter = 0;
for (const auto& reaction : r.m_reactions) {
os << reaction;
if (counter < r.m_reactions.size() - 2) {
os << ", ";
} else if (counter == r.m_reactions.size() - 2) {
os << " and ";
}
++counter;
}
os << "])";
return os;
}
[[nodiscard]] std::unordered_set<fourdst::atomic::Species> getReactionSetSpecies() const;
private:
quill::Logger* m_logger = fourdst::logging::LogManager::getInstance().getLogger("log");
std::vector<ReactionT> m_reactions;
std::string m_id;
std::unordered_map<std::string, ReactionT> m_reactionNameMap; ///< Maps reaction IDs to Reaction objects for quick lookup.
};
using ReactionSet = TemplatedReactionSet<Reaction>; ///< A set of reactions, typically from a single source like REACLIB.
using LogicalReactionSet = TemplatedReactionSet<LogicalReaction>; ///< A set of logical reactions.
LogicalReactionSet packReactionSetToLogicalReactionSet(const ReactionSet& reactionSet);
template <typename ReactionT>
TemplatedReactionSet<ReactionT>::TemplatedReactionSet(
std::vector<ReactionT> reactions
) :
m_reactions(std::move(reactions)) {
if (m_reactions.empty()) {
return; // Case where the reactions will be added later.
}
m_reactionNameMap.reserve(reactions.size());
for (const auto& reaction : m_reactions) {
m_id += reaction.id();
m_reactionNameMap.emplace(reaction.id(), reaction);
}
}
template<typename ReactionT>
TemplatedReactionSet<ReactionT>::TemplatedReactionSet() {}
template <typename ReactionT>
TemplatedReactionSet<ReactionT>::TemplatedReactionSet(const TemplatedReactionSet<ReactionT> &other) {
m_reactions.reserve(other.m_reactions.size());
for (const auto& reaction_ptr: other.m_reactions) {
m_reactions.push_back(reaction_ptr);
}
m_reactionNameMap.reserve(other.m_reactionNameMap.size());
for (const auto& reaction_ptr : m_reactions) {
m_reactionNameMap.emplace(reaction_ptr.id(), reaction_ptr);
}
}
template <typename ReactionT>
TemplatedReactionSet<ReactionT>& TemplatedReactionSet<ReactionT>::operator=(const TemplatedReactionSet<ReactionT> &other) {
if (this != &other) {
TemplatedReactionSet temp(other);
std::swap(m_reactions, temp.m_reactions);
std::swap(m_reactionNameMap, temp.m_reactionNameMap);
}
return *this;
}
template <typename ReactionT>
void TemplatedReactionSet<ReactionT>::add_reaction(ReactionT reaction) {
m_reactions.emplace_back(reaction);
m_id += m_reactions.back().id();
m_reactionNameMap.emplace(m_reactions.back().id(), m_reactions.back());
}
template <typename ReactionT>
void TemplatedReactionSet<ReactionT>::remove_reaction(const ReactionT& reaction) {
if (!m_reactionNameMap.contains(std::string(reaction.id()))) {
return;
}
m_reactionNameMap.erase(std::string(reaction.id()));
std::erase_if(m_reactions, [&reaction](const Reaction& r) {
return r == reaction;
});
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::contains(const std::string_view& id) const {
for (const auto& reaction : m_reactions) {
if (reaction.id() == id) {
return true;
}
}
return false;
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::contains(const Reaction& reaction) const {
for (const auto& r : m_reactions) {
if (r == reaction) {
return true;
}
}
return false;
}
template <typename ReactionT>
void TemplatedReactionSet<ReactionT>::clear() {
m_reactions.clear();
m_reactionNameMap.clear();
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::contains_species(const fourdst::atomic::Species& species) const {
for (const auto& reaction : m_reactions) {
if (reaction.contains(species)) {
return true;
}
}
return false;
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::contains_reactant(const fourdst::atomic::Species& species) const {
for (const auto& r : m_reactions) {
if (r.contains_reactant(species)) {
return true;
}
}
return false;
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::contains_product(const fourdst::atomic::Species& species) const {
for (const auto& r : m_reactions) {
if (r.contains_product(species)) {
return true;
}
}
return false;
}
template <typename ReactionT>
const ReactionT& TemplatedReactionSet<ReactionT>::operator[](const size_t index) const {
if (index >= m_reactions.size()) {
m_logger -> flush_log();
throw std::out_of_range("Index" + std::to_string(index) + " out of range for ReactionSet of size " + std::to_string(m_reactions.size()) + ".");
}
return m_reactions[index];
}
template <typename ReactionT>
const ReactionT& TemplatedReactionSet<ReactionT>::operator[](const std::string_view& id) const {
if (auto it = m_reactionNameMap.find(std::string(id)); it != m_reactionNameMap.end()) {
return it->second;
}
m_logger -> flush_log();
throw std::out_of_range("Species " + std::string(id) + " does not exist in ReactionSet.");
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::operator==(const TemplatedReactionSet<ReactionT>& other) const {
if (size() != other.size()) {
return false;
}
return hash() == other.hash();
}
template <typename ReactionT>
bool TemplatedReactionSet<ReactionT>::operator!=(const TemplatedReactionSet<ReactionT>& other) const {
return !(*this == other);
}
template <typename ReactionT>
uint64_t TemplatedReactionSet<ReactionT>::hash(uint64_t seed) const {
if (m_reactions.empty()) {
return XXHash64::hash(nullptr, 0, seed);
}
std::vector<uint64_t> individualReactionHashes;
individualReactionHashes.reserve(m_reactions.size());
for (const auto& reaction : m_reactions) {
individualReactionHashes.push_back(reaction.hash(seed));
}
std::ranges::sort(individualReactionHashes);
const auto data = static_cast<const void*>(individualReactionHashes.data());
const size_t sizeInBytes = individualReactionHashes.size() * sizeof(uint64_t);
return XXHash64::hash(data, sizeInBytes, seed);
}
template<typename ReactionT>
std::unordered_set<fourdst::atomic::Species> TemplatedReactionSet<ReactionT>::getReactionSetSpecies() const {
std::unordered_set<fourdst::atomic::Species> species;
for (const auto& reaction : m_reactions) {
const auto reactionSpecies = reaction.all_species();
species.insert(reactionSpecies.begin(), reactionSpecies.end());
}
return species;
}
}

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src/include/gridfire/reaction/reactions_data.h Normal file
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