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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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32
src/lib/engine/procedures/priming.cpp
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@@ -17,7 +17,7 @@ namespace gridfire {
const reaction::Reaction* findDominantCreationChannel (
const DynamicEngine& engine,
const Species& species,
const std::vector<double>& Y,
const fourdst::composition::Composition &comp,
const double T9,
const double rho
) {
@@ -25,7 +25,7 @@ namespace gridfire {
double maxFlow = -1.0;
for (const auto& reaction : engine.getNetworkReactions()) {
if (reaction->contains(species) && reaction->stoichiometry(species) > 0) {
const double flow = engine.calculateMolarReactionFlow(*reaction, Y, T9, rho);
const double flow = engine.calculateMolarReactionFlow(*reaction, comp, T9, rho);
if (flow > maxFlow) {
maxFlow = flow;
dominateReaction = reaction.get();
@@ -67,7 +67,7 @@ namespace gridfire {
* robustly primed composition.
*/
PrimingReport primeNetwork(const NetIn& netIn, DynamicEngine& engine) {
auto logger = LogManager::getInstance().getLogger("log");
auto logger = fourdst::logging::LogManager::getInstance().getLogger("log");
// --- Initial Setup ---
// Identify all species with zero initial mass fraction that need to be primed.
@@ -127,9 +127,6 @@ namespace gridfire {
}
tempComp.finalize(true);
NetIn tempNetIn = netIn;
tempNetIn.composition = tempComp;
NetworkPrimingEngineView primer(primingSpecies, engine);
if (primer.getNetworkReactions().size() == 0) {
LOG_ERROR(logger, "No priming reactions found for species {}.", primingSpecies.name());
@@ -138,15 +135,14 @@ namespace gridfire {
continue;
}
const auto Y = primer.mapNetInToMolarAbundanceVector(tempNetIn);
const double destructionRateConstant = calculateDestructionRateConstant(primer, primingSpecies, Y, T9, rho);
const double destructionRateConstant = calculateDestructionRateConstant(primer, primingSpecies, tempComp, T9, rho);
if (destructionRateConstant > 1e-99) {
const double creationRate = calculateCreationRate(primer, primingSpecies, Y, T9, rho);
const double creationRate = calculateCreationRate(primer, primingSpecies, tempComp, T9, rho);
double equilibriumMassFraction = (creationRate / destructionRateConstant) * primingSpecies.mass();
if (std::isnan(equilibriumMassFraction)) equilibriumMassFraction = 0.0;
if (const reaction::Reaction* dominantChannel = findDominantCreationChannel(primer, primingSpecies, Y, T9, rho)) {
if (const reaction::Reaction* dominantChannel = findDominantCreationChannel(primer, primingSpecies, tempComp, T9, rho)) {
// Store the request instead of applying it immediately.
requests.push_back({primingSpecies, equilibriumMassFraction, dominantChannel->reactants()});
} else {
@@ -403,19 +399,17 @@ namespace gridfire {
double calculateDestructionRateConstant(
const DynamicEngine& engine,
const fourdst::atomic::Species& species,
const std::vector<double>& Y,
const Species& species,
const Composition& comp,
const double T9,
const double rho
) {
const size_t speciesIndex = engine.getSpeciesIndex(species);
std::vector<double> Y_scaled(Y.begin(), Y.end());
Y_scaled[speciesIndex] = 1.0; // Set the abundance of the species to 1.0 for rate constant calculation
//TODO: previously (when using raw vectors) I set y[speciesIndex] = 1.0 to let there be enough so that just the destruction rate could be found (without bottlenecks from abundance) we will need to do a similar thing here.
double destructionRateConstant = 0.0;
for (const auto& reaction: engine.getNetworkReactions()) {
if (reaction->contains_reactant(species)) {
const int stoichiometry = reaction->stoichiometry(species);
destructionRateConstant += std::abs(stoichiometry) * engine.calculateMolarReactionFlow(*reaction, Y_scaled, T9, rho);
destructionRateConstant += std::abs(stoichiometry) * engine.calculateMolarReactionFlow(*reaction, comp, T9, rho);
}
}
return destructionRateConstant;
@@ -424,7 +418,7 @@ namespace gridfire {
double calculateCreationRate(
const DynamicEngine& engine,
const Species& species,
const std::vector<double>& Y,
const Composition& comp,
const double T9,
const double rho
) {
@@ -432,9 +426,9 @@ namespace gridfire {
for (const auto& reaction: engine.getNetworkReactions()) {
const int stoichiometry = reaction->stoichiometry(species);
if (stoichiometry > 0) {
if (engine.calculateMolarReactionFlow(*reaction, Y, T9, rho) > 0.0) {
if (engine.calculateMolarReactionFlow(*reaction, comp, T9, rho) > 0.0) {
}
creationRate += stoichiometry * engine.calculateMolarReactionFlow(*reaction, Y, T9, rho);
creationRate += stoichiometry * engine.calculateMolarReactionFlow(*reaction, comp, T9, rho);
}
}
return creationRate;