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feat(Comoposition-Tracking): updated GridFire to use new, molar-abundance based, version of libcomposition (v2.0.6)

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This entailed a major rewrite of the composition handling from each engine and engine view along with the solver and primer. The intent here is to let Compositions be constructed from the same extensive property which the solver tracks internally. This addressed C0 discontinuity issues in the tracked molar abundances of species which were introduced by repeadidly swaping from molar abundance space to mass fraction space and back. This also allowed for a simplification of the primeNetwork method. Specifically the mass borrowing system was dramatically simplified as molar abundances are extensive.
This commit is contained in:
Emily Boudreaux
2025-11-10 10:40:03 -05:00
parent 534a44448b
commit a7a4a30028
57 changed files with 1878 additions and 2823 deletions
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56
src/include/gridfire/engine/engine_graph.h
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@@ -1,6 +1,6 @@
#pragma once
#include "fourdst/composition/atomicSpecies.h"
#include "fourdst/atomic/atomicSpecies.h"
#include "fourdst/composition/composition.h"
#include "fourdst/logging/logging.h"
#include "fourdst/config/config.h"
@@ -150,7 +150,7 @@ namespace gridfire {
* @see StepDerivatives
*/
[[nodiscard]] std::expected<StepDerivatives<double>, expectations::StaleEngineError> calculateRHSAndEnergy(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -172,7 +172,7 @@ namespace gridfire {
* @see StepDerivatives
*/
[[nodiscard]] std::expected<StepDerivatives<double>, expectations::StaleEngineError> calculateRHSAndEnergy(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract& comp,
double T9,
double rho,
const reaction::ReactionSet &activeReactions
@@ -193,7 +193,7 @@ namespace gridfire {
* @see EnergyDerivatives
*/
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -217,7 +217,7 @@ namespace gridfire {
* @see EnergyDerivatives
*/
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const reaction::ReactionSet &activeReactions
@@ -237,7 +237,7 @@ namespace gridfire {
* @see getJacobianMatrixEntry()
*/
void generateJacobianMatrix(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -255,7 +255,7 @@ namespace gridfire {
* @see generateJacobianMatrix()
*/
void generateJacobianMatrix(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const std::vector<fourdst::atomic::Species>& activeSpecies
@@ -277,7 +277,7 @@ namespace gridfire {
* @see getJacobianMatrixEntry()
*/
void generateJacobianMatrix(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const SparsityPattern &sparsityPattern
@@ -306,7 +306,7 @@ namespace gridfire {
*/
[[nodiscard]] double calculateMolarReactionFlow(
const reaction::Reaction& reaction,
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -388,7 +388,7 @@ namespace gridfire {
* which can be used for timestep control or diagnostics.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -407,7 +407,7 @@ namespace gridfire {
* calculations with different reaction sets without modifying the engine's internal state.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const reaction::ReactionSet &activeReactions
@@ -426,7 +426,7 @@ namespace gridfire {
* which can be useful for understanding reaction flows and equilibrium states.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesDestructionTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
@@ -445,7 +445,7 @@ namespace gridfire {
* calculations with different reaction sets without modifying the engine's internal state.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, expectations::StaleEngineError> getSpeciesDestructionTimescales(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const reaction::ReactionSet &activeReactions
@@ -606,7 +606,7 @@ namespace gridfire {
const reaction::Reaction &reaction,
double T9,
double rho,
const fourdst::composition::Composition& comp
const fourdst::composition::CompositionAbstract &comp
) const;
/**
@@ -733,7 +733,7 @@ namespace gridfire {
* and build depth. It updates all internal data structures accordingly.
*/
void rebuild(
const fourdst::composition::Composition& comp,
const fourdst::composition::CompositionAbstract &comp,
BuildDepthType depth
) override;
@@ -748,25 +748,25 @@ namespace gridfire {
* have a molar abundance set to 0.
* @throws BadCollectionError If the input composition contains species not present in the network species set
*/
fourdst::composition::Composition collectComposition(fourdst::composition::Composition &comp) const override;
fourdst::composition::Composition collectComposition(fourdst::composition::CompositionAbstract &comp) const override;
private:
struct PrecomputedReaction {
// Forward cacheing
size_t reaction_index;
reaction::ReactionType reaction_type;
uint64_t reaction_hash;
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;
size_t reaction_index{};
reaction::ReactionType reaction_type{};
uint64_t reaction_hash{};
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{};
// Reverse cacheing
std::vector<size_t> unique_product_indices; ///< Unique product indices for reverse reactions.
std::vector<int> product_powers; ///< Powers of each unique product in the reverse reaction.
double reverse_symmetry_factor; ///< Symmetry factor for reverse reactions.
std::vector<size_t> unique_product_indices{}; ///< Unique product indices for reverse reactions.
std::vector<int> product_powers{}; ///< Powers of each unique product in the reverse reaction.
double reverse_symmetry_factor{}; ///< Symmetry factor for reverse reactions.
};
struct constants {
@@ -955,7 +955,7 @@ namespace gridfire {
[[nodiscard]] StepDerivatives<double> calculateAllDerivativesUsingPrecomputation(
const fourdst::composition::Composition &comp,
const fourdst::composition::CompositionAbstract &comp,
const std::vector<double> &bare_rates,
const std::vector<double> &bare_reverse_rates,
double T9,