tboudreaux/GridFire
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

fix(LogicalReaclibReaction): Properly class reverse reactions

Browse Source 
Previously there was a bug where some reverse reactions were being
classed as forward reactions. This results in a failure of many
timesteps due to the reverse reactions very high molar flows
This commit is contained in:
Emily Boudreaux
2025-11-24 14:57:14 -05:00
parent ce8717b248
commit b335bf7100
5 changed files with 239 additions and 88 deletions
Download Patch File Download Diff File Expand all files Collapse all files

28
src/include/gridfire/engine/views/engine_multiscale.h
View File

@@ -643,15 +643,6 @@ namespace gridfire::engine {
std::set<fourdst::atomic::Species> seed_species; ///< Dynamic species in this group.
double mean_timescale; ///< Mean timescale of the group.
// DEBUG METHODS.
// THESE SHOULD NOT BE USED IN PRODUCTION CODE.
[[deprecated("Use for debug only")]] void removeSpecies(const fourdst::atomic::Species& species);
[[deprecated("Use for debug only")]] void addSpeciesToAlgebraic(const fourdst::atomic::Species& species);
[[deprecated("Use for debug only")]] void addSpeciesToSeed(const fourdst::atomic::Species& species);
/**
* @brief Less-than operator for QSEGroup, used for sorting.
* @param other The other QSEGroup to compare to.
@@ -739,6 +730,8 @@ namespace gridfire::engine {
const std::unordered_map<fourdst::atomic::Species, size_t>& qse_solve_species_index_map;
const std::vector<fourdst::atomic::Species>& qse_solve_species;
const QSESolver& instance;
std::vector<double> row_scaling_factors;
const double initial_group_mass;
};
private:
@@ -943,6 +936,9 @@ namespace gridfire::engine {
* @brief Builds a connectivity graph from a species pool.
*
* @param species_pool A vector of species indices representing a species pool.
* @param comp
* @param T9
* @param rho
* @return An unordered map representing the adjacency list of the connectivity graph.
*
* @par Purpose
@@ -955,7 +951,8 @@ namespace gridfire::engine {
* that reaction that are also in the pool.
*/
std::unordered_map<fourdst::atomic::Species, std::vector<fourdst::atomic::Species>> buildConnectivityGraph(
const std::vector<fourdst::atomic::Species>& species_pool
const std::vector<fourdst::atomic::Species>& species_pool, const fourdst::composition::Composition &comp, double T9, double
rho
) const;
/**
@@ -989,6 +986,9 @@ namespace gridfire::engine {
*
* @param timescale_pools A vector of vectors of species indices, where each inner vector
* represents a timescale pool.
* @param comp
* @param T9
* @param rho
* @return A vector of vectors of species indices, where each inner vector represents a
* single connected component.
*
@@ -1002,7 +1002,8 @@ namespace gridfire::engine {
* The resulting components from all pools are collected and returned.
*/
std::vector<std::vector<fourdst::atomic::Species>> analyzeTimescalePoolConnectivity(
const std::vector<std::vector<fourdst::atomic::Species>> &timescale_pools
const std::vector<std::vector<fourdst::atomic::Species>> &timescale_pools, const fourdst::composition::Composition &
comp, double T9, double rho
) const;
std::vector<QSEGroup> pruneValidatedGroups(
@@ -1012,6 +1013,11 @@ namespace gridfire::engine {
double T9,
double rho
) const;
static std::vector<QSEGroup> merge_coupled_groups(
const std::vector<QSEGroup> &groups,
const std::vector<reaction::ReactionSet> &groupReactions
);
};
}