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feat(precomputation): added precomputation

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preformance speed up by a factor of ~5
This commit is contained in:
Emily Boudreaux
2025-07-01 14:30:45 -04:00
parent 4ee6f816d0
commit 5b4db3ea43
3 changed files with 225 additions and 19 deletions
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48
src/network/include/gridfire/engine/engine_graph.h
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@@ -63,6 +63,7 @@ namespace gridfire {
*/
static constexpr double MIN_JACOBIAN_THRESHOLD = 1e-24;
/**
* @class GraphEngine
* @brief A reaction network engine that uses a graph-based representation.
@@ -108,7 +109,7 @@ namespace gridfire {
* This constructor uses the given set of reactions to construct the
* reaction network.
*/
explicit GraphEngine(reaction::LogicalReactionSet reactions);
explicit GraphEngine(const reaction::LogicalReactionSet &reactions);
/**
* @brief Calculates the right-hand side (dY/dt) and energy generation rate.
@@ -302,8 +303,32 @@ namespace gridfire {
[[nodiscard]] screening::ScreeningType getScreeningModel() const override;
void setPrecomputation(bool precompute);
[[nodiscard]] bool isPrecomputationEnabled() const;
private:
struct PrecomputedReaction {
size_t reaction_index;
std::vector<size_t> unique_reactant_indices;
std::vector<int> reactant_powers;
double symmetry_factor;
std::vector<size_t> affected_species_indices;
std::vector<int> stoichiometric_coefficients;
};
struct constants {
const double u = Constants::getInstance().get("u").value; ///< Atomic mass unit in g.
const double Na = Constants::getInstance().get("N_a").value; ///< Avogadro's number.
const double c = Constants::getInstance().get("c").value; ///< Speed of light in cm/s.
};
private:
Config& m_config = Config::getInstance();
quill::Logger* m_logger = LogManager::getInstance().getLogger("log");
constants m_constants;
reaction::LogicalReactionSet m_reactions; ///< Set of REACLIB reactions in the network.
std::unordered_map<std::string_view, reaction::Reaction*> m_reactionIDMap; ///< Map from reaction ID to REACLIBReaction. //PERF: This makes copies of REACLIBReaction and could be a performance bottleneck.
@@ -319,9 +344,9 @@ namespace gridfire {
screening::ScreeningType m_screeningType = screening::ScreeningType::BARE; ///< Screening type for the reaction network. Default to no screening.
std::unique_ptr<screening::ScreeningModel> m_screeningModel = screening::selectScreeningModel(m_screeningType);
Config& m_config = Config::getInstance();
Constants& m_constants = Constants::getInstance(); ///< Access to physical constants.
quill::Logger* m_logger = LogManager::getInstance().getLogger("log");
bool m_usePrecomputation = true; ///< Flag to enable or disable using precomputed reactions for efficiency. Mathematically, this should not change the results. Generally end users should not need to change this.
std::vector<PrecomputedReaction> m_precomputedReactions; ///< Precomputed reactions for efficiency.
private:
/**
@@ -377,6 +402,8 @@ namespace gridfire {
*/
void recordADTape();
void precomputeNetwork();
/**
* @brief Validates mass and charge conservation across all reactions.
*
@@ -405,6 +432,13 @@ namespace gridfire {
double T9
);
[[nodiscard]] StepDerivatives<double> calculateAllDerivativesUsingPrecomputation(
const std::vector<double> &Y_in,
const std::vector<double>& bare_rates,
double T9,
double rho
) const;
/**
* @brief Calculates the molar reaction flow for a given reaction.
*
@@ -522,9 +556,9 @@ namespace gridfire {
Y[i] = CppAD::CondExpLt(Y[i], zero, zero, Y[i]); // Ensure no negative abundances
}
const T u = static_cast<T>(m_constants.get("u").value); // Atomic mass unit in grams
const T N_A = static_cast<T>(m_constants.get("N_a").value); // Avogadro's number in mol^-1
const T c = static_cast<T>(m_constants.get("c").value); // Speed of light in cm/s
const T u = static_cast<T>(m_constants.u); // Atomic mass unit in grams
const T N_A = static_cast<T>(m_constants.Na); // Avogadro's number in mol^-1
const T c = static_cast<T>(m_constants.c); // Speed of light in cm/s
// --- SINGLE LOOP OVER ALL REACTIONS ---
for (size_t reactionIndex = 0; reactionIndex < m_reactions.size(); ++reactionIndex) {