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feat(weak): major weak rate progress

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Major weak rate progress which includes: A refactor of many of the public interfaces for GridFire Engines to use composition objects as opposed to raw abundance vectors. This helps prevent index mismatch errors. Further, the weak reaction class has been expanded with the majority of an implimentation, including an atomic_base derived class to allow for proper auto diff tracking of the interpolated table results. Some additional changes are that the version of fourdst and libcomposition have been bumped to versions with smarter caching of intermediate vectors and a few bug fixes.
This commit is contained in:
Emily Boudreaux
2025-10-07 15:16:03 -04:00
parent 4f1c260444
commit 8a0b5b2c36
53 changed files with 2310 additions and 1759 deletions
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86
src/include/gridfire/reaction/reaction.h
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@@ -11,6 +11,7 @@
#include "cppad/cppad.hpp"
#include "fourdst/composition/composition.h"
/**
* @file reaction.h
@@ -78,8 +79,18 @@ namespace gridfire::reaction {
public:
virtual ~Reaction() = default;
[[nodiscard]] virtual double calculate_rate(double T9, double rho, const std::vector<double>& Y) const = 0;
[[nodiscard]] virtual CppAD::AD<double> calculate_rate(CppAD::AD<double> T9, CppAD::AD<double> rho, const std::vector<CppAD::AD<double>>& Y) const = 0;
[[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
) const = 0;
[[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
) const = 0;
[[nodiscard]] virtual std::string_view id() const = 0;
[[nodiscard]] virtual const std::vector<fourdst::atomic::Species>& reactants() const = 0;
@@ -103,7 +114,26 @@ namespace gridfire::reaction {
[[nodiscard]] virtual uint64_t hash(uint64_t seed) const = 0;
[[nodiscard]] virtual double qValue() const = 0;
[[nodiscard]] virtual double calculate_forward_rate_log_derivative(double T9, double rho, const std::vector<double>& Y) const = 0;
[[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 {
return calculate_rate(T9, rho, 0, 0, Y, index_to_species_map) * qValue();
}
[[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 {
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;
[[nodiscard]] virtual ReactionType type() const = 0;
@@ -145,21 +175,37 @@ namespace gridfire::reaction {
* @brief Calculates the reaction rate for a given temperature.
* @param T9 The temperature in units of 10^9 K.
* @param rho Density [Not used in this implementation].
* @param Y Molar abundances of species [Not used in this implementation].
* @param Ye
* @param mue
* @param Y
* @param index_to_species_map
* @return The calculated reaction rate.
*/
[[nodiscard]] double calculate_rate(double T9, double rho, const std::vector<double>& Y) const override;
[[nodiscard]] 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
) const override;
/**
* @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>.
* @param rho Density, as a CppAD::AD<double> [Not used in this implementation].
* @param Ye
* @param mue
* @param Y Molar abundances of species, as a vector of CppAD::AD<double> [Not used in this implementation].
* @param index_to_species_map
* @return The calculated reaction rate, as a CppAD::AD<double>.
*/
[[nodiscard]] CppAD::AD<double> calculate_rate(CppAD::AD<double> T9, CppAD::AD<double> rho, const std::vector<CppAD::AD<double>>& Y) const override;
[[nodiscard]] 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
) const override;
[[nodiscard]] double calculate_forward_rate_log_derivative(double T9, double rho, const std::vector<double>& Y) const override;
[[nodiscard]] double calculate_forward_rate_log_derivative(double T9, double rho, double Ye, double mue, const fourdst::composition::Composition& comp) const override;
/**
* @brief Gets the reaction name in (projectile, ejectile) notation.
@@ -389,12 +435,24 @@ namespace gridfire::reaction {
* @brief Calculates the total reaction rate by summing all source rates.
* @param T9 The temperature in units of 10^9 K.
* @param rho
* @param Ye
* @param mue
* @param Y
* @param index_to_species_map
* @return The total calculated reaction rate.
*/
[[nodiscard]] double calculate_rate(double T9, double rho, const std::vector<double>& Y) const override;
[[nodiscard]] 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
) const override;
[[nodiscard]] double calculate_forward_rate_log_derivative(double T9, double rho, const std::vector<double>& Y) 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]] ReactionType type() const override { return ReactionType::LOGICAL_REACLIB; }
@@ -404,10 +462,18 @@ namespace gridfire::reaction {
* @brief Calculates the total reaction rate using CppAD types.
* @param T9 The temperature in units of 10^9 K, as a CppAD::AD<double>.
* @param rho
* @param Ye
* @param mue
* @param Y
* @param index_to_species_map
* @return The total calculated reaction rate, as a CppAD::AD<double>.
*/
[[nodiscard]] CppAD::AD<double> calculate_rate(CppAD::AD<double> T9, CppAD::AD<double> rho, const std::vector<CppAD::AD<double>>& Y) const override;
[[nodiscard]] 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
) const override;
/** @name Iterators
* Provides iterators to loop over the rate coefficient sets.