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fix(MultiscalePartitioningEngineView): began work to call the QSE solver every timestep

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one major issue was that QSE solving was only running at each partition. This was creating effectivley infinite sources of partitioned species. Now we partition when engine updates are triggered, however, solveQSEAbundance is called every timestep. This has major performance implications and so has required a lot of optimization to make it even somewhat viable. For now construction is much slower. Time per iteration is still slower than it was before; however, it is tractable. There is also currently too much stiffness in the network. This is likeley a bug that was introduced in this refactoring which will be addressed soon.
This commit is contained in:
Emily Boudreaux
2025-11-12 16:54:12 -05:00
parent 741a11d256
commit 81cca35130
20 changed files with 446 additions and 697 deletions
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20
src/include/gridfire/engine/engine_graph.h
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@@ -744,11 +744,15 @@ namespace gridfire {
* can be tracked by an instance of GraphEngine are registered in the composition object.
* @note If a species is in the input comp but not in the network
* @param comp Input Composition
* @param T9
* @param rho
* @param T9
* @param rho
* @return A new composition where all members of the active species set are registered. And any members not in comp
* 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::CompositionAbstract &comp) const override;
fourdst::composition::Composition collectComposition(const fourdst::composition::CompositionAbstract &comp, double T9, double rho) const override;
private:
@@ -1159,9 +1163,11 @@ namespace gridfire {
const T c = static_cast<T>(m_constants.c); // Speed of light in cm/s
// --- SINGLE LOOP OVER ALL REACTIONS ---
StepDerivatives<T> result{};
for (size_t reactionIndex = 0; reactionIndex < m_reactions.size(); ++reactionIndex) {
bool skipReaction = false;
const auto& reaction = m_reactions[reactionIndex];
if (!reactionLookup(reaction)) {
continue; // Skip this reaction if not in the "active" reaction set
}
@@ -1174,9 +1180,6 @@ namespace gridfire {
if (skipReaction) {
continue; // Skip this reaction if any reactant is not present
}
if (reaction.type() == reaction::ReactionType::WEAK && !m_useReverseReactions) {
continue; // Skip weak reactions if reverse reactions are disabled
}
// 1. Calculate forward reaction rate
const T forwardMolarReactionFlow = screeningFactors[reactionIndex] *
@@ -1193,7 +1196,7 @@ namespace gridfire {
// 2. Calculate reverse reaction rate
T reverseMolarFlow = static_cast<T>(0.0);
// Do not calculate reverse flow for weak reactions since photodisintegration does not apply
if (reaction.type() == reaction::ReactionType::LOGICAL_REACLIB || reaction.type() == reaction::ReactionType::REACLIB) {
if ((reaction.type() == reaction::ReactionType::LOGICAL_REACLIB || reaction.type() == reaction::ReactionType::REACLIB) && m_useReverseReactions) {
reverseMolarFlow = calculateReverseMolarReactionFlow<T>(
T9,
rho,
@@ -1204,19 +1207,21 @@ namespace gridfire {
);
}
const T molarReactionFlow = forwardMolarReactionFlow - reverseMolarFlow; // Net molar reaction flow
// 3. Use the rate to update all relevant species derivatives (dY/dt)
for (size_t speciesIdx = 0; speciesIdx < m_networkSpecies.size(); ++speciesIdx) {
const auto& species = m_networkSpecies[speciesIdx];
const T nu_ij = static_cast<T>(reaction.stoichiometry(species));
dydt_vec[speciesIdx] += threshold_flag * molarReactionFlow * nu_ij;
const T dydt_increment = threshold_flag * molarReactionFlow * nu_ij;
dydt_vec[speciesIdx] += dydt_increment;
result.reactionContributions[species][std::string(reaction.id())] = dydt_increment;
}
}
T massProductionRate = static_cast<T>(0.0); // [mol][s^-1]
StepDerivatives<T> result{};
for (const auto& [species, deriv] : std::views::zip(m_networkSpecies, dydt_vec)) {
massProductionRate += deriv * species.mass() * u;
result.dydt[species] = deriv; // [mol][s^-1][g^-1]
@@ -1272,6 +1277,7 @@ namespace gridfire {
if (count > 1) {
molar_concentration_product /= static_cast<T>(std::tgamma(static_cast<double>(count + 1))); // Gamma function for factorial
}
}
// --- Final reaction flow calculation [mol][s^-1][g^-1] ---
// Note: If the threshold flag ever gets set to zero this will return zero.