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feat(weak-reactions): brought weak reaction code up to a point where it will compile (NOT YET TESTED)

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This commit is contained in:
Emily Boudreaux
2025-10-08 11:17:35 -04:00
parent 274c566726
commit 13e2ea9ffa
15 changed files with 1452 additions and 153 deletions
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231
src/include/gridfire/reaction/reaction.h
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@@ -77,66 +77,253 @@ namespace gridfire::reaction {
class Reaction {
public:
/**
* @brief Virtual destructor for correct polymorphic cleanup.
*/
virtual ~Reaction() = default;
/**
* @brief Compute the temperature- and composition-dependent reaction rate.
*
* This is the primary interface used by the network to obtain the rate of a single
* reaction at the given thermodynamic state and composition. The exact units and
* normalization are defined by the concrete implementation (e.g., REACLIB typically
* provides NA<sigma v> with units depending on the reaction order). Implementations may
* use density/electron properties for weak processes or screening, and the composition
* vector for multi-body reactions.
*
* @param T9 Temperature in GK (10^9 K).
* @param rho Mass density (g cm^-3). May be unused for some reaction types.
* @param Ye Electron fraction. May be unused depending on the reaction type.
* @param mue Electron chemical potential. May be unused depending on the reaction type.
* @param Y Composition vector (molar abundances or number fractions) indexed consistently
* with index_to_species_map.
* @param index_to_species_map Mapping from state-vector index to Species, used to interpret Y.
* @return The reaction rate for the forward direction, with units/normalization defined by the
* specific model (implementation must document its convention).
*/
[[nodiscard]] virtual double calculate_rate(
double T9,
double rho,
double Ye,
double mue, const std::vector<double> &Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
double mue,
const std::vector<double> &Y,
const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
) const = 0;
/**
* @brief AD-enabled reaction rate for algorithmic differentiation.
*
* This overload mirrors calculate_rate(double, ...) but operates on CppAD types to
* enable derivative calculations w.r.t. its inputs.
*
* @param T9 Temperature in GK as CppAD::AD<double>.
* @param rho Mass density as CppAD::AD<double>.
* @param Ye Electron fraction as CppAD::AD<double>.
* @param mue Electron chemical potential as CppAD::AD<double>.
* @param Y Composition vector as CppAD::AD<double> values.
* @param index_to_species_map Mapping from state-vector index to Species, used to interpret Y.
* @return The reaction rate as a CppAD::AD<double> value.
*/
[[nodiscard]] virtual CppAD::AD<double> calculate_rate(
CppAD::AD<double> T9,
CppAD::AD<double> rho,
CppAD::AD<double> Ye,
CppAD::AD<double> mue, const std::vector<CppAD::AD<double>>& Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
CppAD::AD<double> mue,
const std::vector<CppAD::AD<double>>& Y,
const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
) const = 0;
/**
* @brief A stable, unique identifier for this reaction instance.
* @return String view of the reaction ID (stable across runs and suitable for lookups).
*/
[[nodiscard]] virtual std::string_view id() const = 0;
/**
* @brief Ordered list of reactant species.
*
* Multiplicity is represented by duplicates, e.g., (p, p) would list H1 twice.
* @return Const reference to the vector of reactants.
*/
[[nodiscard]] virtual const std::vector<fourdst::atomic::Species>& reactants() const = 0;
/**
* @brief Ordered list of product species.
*
* Multiplicity is represented by duplicates if applicable.
* @return Const reference to the vector of products.
*/
[[nodiscard]] virtual const std::vector<fourdst::atomic::Species>& products() const = 0;
/**
* @brief True if the species appears as a reactant or a product.
* @param species Species to test.
* @return Whether the species participates in the reaction (either side).
*/
[[nodiscard]] virtual bool contains(const fourdst::atomic::Species& species) const = 0;
/**
* @brief True if the species appears among the reactants.
* @param species Species to test.
* @return Whether the species is a reactant.
*/
[[nodiscard]] virtual bool contains_reactant(const fourdst::atomic::Species& species) const = 0;
/**
* @brief True if the species appears among the products.
* @param species Species to test.
* @return Whether the species is a product.
*/
[[nodiscard]] virtual bool contains_product(const fourdst::atomic::Species& species) const = 0;
/**
* @brief Whether this object represents a reverse (backward) rate.
*
* Implementations may pair forward/reverse rates for detailed balance. This flag indicates
* that the parameterization corresponds to the reverse direction.
* @return True for a reverse rate, false for a forward rate.
*/
[[nodiscard]] virtual bool is_reverse() const = 0;
/**
* @brief Set of all unique species appearing in the reaction.
* @return Unordered set of all reactants and products (no duplicates).
*/
[[nodiscard]] virtual std::unordered_set<fourdst::atomic::Species> all_species() const = 0;
/**
* @brief Set of unique reactant species.
* @return Unordered set of reactant species (no duplicates).
*/
[[nodiscard]] virtual std::unordered_set<fourdst::atomic::Species> reactant_species() const = 0;
/**
* @brief Set of unique product species.
* @return Unordered set of product species (no duplicates).
*/
[[nodiscard]] virtual std::unordered_set<fourdst::atomic::Species> product_species() const = 0;
/**
* @brief Number of unique species involved in the reaction.
* @return Count of distinct species across reactants and products.
*/
[[nodiscard]] virtual size_t num_species() const = 0;
/**
* @brief Full stoichiometry map for this reaction.
*
* Coefficients are negative for reactants and positive for products; multiplicity is reflected
* in the magnitude (e.g., 2H -> He gives H: -2, He: +1).
* @return Map from Species to integer stoichiometric coefficient.
*/
[[nodiscard]] virtual std::unordered_map<fourdst::atomic::Species, int> stoichiometry() const = 0;
/**
* @brief Stoichiometric coefficient for a particular species.
* @param species Species for which to query the coefficient.
* @return Negative for reactants, positive for products, zero if absent.
*/
[[nodiscard]] virtual int stoichiometry(const fourdst::atomic::Species& species) const = 0;
/**
* @brief Stable content-based hash for this reaction.
*
* Intended for use in caches, sets, and order-independent hashing of Reaction collections.
* Implementations should produce the same value across processes for the same content and seed.
* @param seed Seed value to initialize/mix into the hash.
* @return 64-bit hash value.
*/
[[nodiscard]] virtual uint64_t hash(uint64_t seed) const = 0;
/**
* @brief Q-value of the reaction (typically MeV), positive if exothermic.
* @return Reaction Q-value used for energy accounting.
*/
[[nodiscard]] virtual double qValue() const = 0;
/**
* @brief Convenience: energy generation rate from this reaction (double version).
*
* Default implementation multiplies the scalar rate by the reaction Q-value. Electron
* quantities (Ye, mue) are ignored in this default, so override in derived classes if
* needed. Sign convention follows qValue().
*
* @param T9 Temperature in GK (10^9 K).
* @param rho Mass density (g cm^-3).
* @param Ye Electron fraction (ignored by default implementation).
* @param mue Electron chemical potential (ignored by default implementation).
* @param Y Composition vector.
* @param index_to_species_map Mapping from state-vector index to Species.
* @return Energy generation rate, typically rate * qValue().
*/
[[nodiscard]] virtual double calculate_energy_generation_rate(
double T9,
double rho,
double Ye,
double mue, const std::vector<double>& Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
const double T9,
const double rho,
const double Ye,
double mue,
const std::vector<double>& Y,
const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
) const {
return calculate_rate(T9, rho, 0, 0, Y, index_to_species_map) * qValue();
}
/**
* @brief Convenience: AD-enabled energy generation rate (AD version).
*
* Default implementation multiplies the AD rate by the reaction Q-value. Electron
* quantities (Ye, mue) are ignored in this default, so override if they contribute.
*
* @param T9 Temperature in GK as CppAD::AD<double>.
* @param rho Mass density as CppAD::AD<double>.
* @param Ye Electron fraction as CppAD::AD<double> (ignored by default).
* @param mue Electron chemical potential as CppAD::AD<double> (ignored by default).
* @param Y Composition vector as CppAD::AD<double> values.
* @param index_to_species_map Mapping from state-vector index to Species.
* @return Energy generation rate as CppAD::AD<double>.
*/
[[nodiscard]] virtual CppAD::AD<double> calculate_energy_generation_rate(
const CppAD::AD<double>& T9,
const CppAD::AD<double>& rho,
const CppAD::AD<double> &Ye,
const CppAD::AD<double> &mue, const std::vector<CppAD::AD<double>>& Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
const CppAD::AD<double> &mue,
const std::vector<CppAD::AD<double>>& Y,
const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
) const {
return calculate_rate(T9, rho, {}, {}, Y, index_to_species_map) * qValue();
}
[[nodiscard]] virtual double calculate_forward_rate_log_derivative(double T9, double rho, double Ye, double mue, const fourdst::composition::Composition& comp) const = 0;
/**
* @brief Logarithmic partial derivative of the rate with respect to temperature.
*
* Implementations return d(ln rate)/d(ln T9) or an equivalent measure (as documented by the
* concrete class), evaluated at the provided state.
*
* @param T9 Temperature in GK (10^9 K).
* @param rho Mass density (g cm^-3).
* @param Ye Electron fraction.
* @param mue Electron chemical potential.
* @param comp Composition object providing composition in a convenient form.
* @return The logarithmic temperature derivative of the rate.
*/
[[nodiscard]] virtual double calculate_log_rate_partial_deriv_wrt_T9(
double T9,
double rho,
double Ye,
double mue,
const fourdst::composition::Composition& comp
) const = 0;
/**
* @brief Category of this reaction (e.g., REACLIB, WEAK, LOGICAL_REACLIB).
* @return Enumerated reaction type for runtime dispatch and filtering.
*/
[[nodiscard]] virtual ReactionType type() const = 0;
/**
* @brief Polymorphic deep copy.
* @return A std::unique_ptr owning a new Reaction equal to this one.
*/
[[nodiscard]] virtual std::unique_ptr<Reaction> clone() const = 0;
friend std::ostream& operator<<(std::ostream& os, const Reaction& r) {
@@ -161,15 +348,15 @@ namespace gridfire::reaction {
* @param reverse True if this is a reverse reaction rate.
*/
ReaclibReaction(
const std::string_view id,
const std::string_view peName,
const int chapter,
std::string_view id,
std::string_view peName,
int chapter,
const std::vector<fourdst::atomic::Species> &reactants,
const std::vector<fourdst::atomic::Species> &products,
const double qValue,
const std::string_view label,
double qValue,
std::string_view label,
const RateCoefficientSet &sets,
const bool reverse = false);
bool reverse = false);
/**
* @brief Calculates the reaction rate for a given temperature.
@@ -185,7 +372,10 @@ namespace gridfire::reaction {
double T9,
double rho,
double Ye,
double mue, const std::vector<double> &Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
double mue,
const std::vector<double> &Y,
const std::unordered_map<size_t,
fourdst::atomic::Species>& index_to_species_map
) const override;
/**
@@ -205,7 +395,13 @@ namespace gridfire::reaction {
CppAD::AD<double> mue, const std::vector<CppAD::AD<double>>& Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
) const override;
[[nodiscard]] double calculate_forward_rate_log_derivative(double T9, double rho, double Ye, double mue, const fourdst::composition::Composition& comp) const override;
[[nodiscard]] double calculate_log_rate_partial_deriv_wrt_T9(
double T9,
double rho,
double Ye,
double mue,
const fourdst::composition::Composition& comp
) const override;
/**
* @brief Gets the reaction name in (projectile, ejectile) notation.
@@ -448,7 +644,7 @@ namespace gridfire::reaction {
double mue, const std::vector<double> &Y, const std::unordered_map<size_t, fourdst::atomic::Species>& index_to_species_map
) const override;
[[nodiscard]] double calculate_forward_rate_log_derivative(
[[nodiscard]] double calculate_log_rate_partial_deriv_wrt_T9(
double T9,
double rho,
double Ye, double mue, const fourdst::composition::Composition& comp
@@ -686,4 +882,3 @@ namespace gridfire::reaction {
ReactionSet packReactionSet(const ReactionSet& reactionSet);
}