#include "gridfire/engine/procedures/priming.h" #include "gridfire/engine/views/engine_priming.h" #include "gridfire/engine/procedures/construction.h" #include "gridfire/solver/solver.h" #include "gridfire/engine/engine_abstract.h" #include "gridfire/network.h" #include "fourdst/logging/logging.h" #include "quill/Logger.h" #include "quill/LogMacros.h" namespace { // Create a dummy wrapper Composition to measure the unrestricted flow rate of species class UnrestrictedComposition final : public fourdst::composition::Composition { private: const fourdst::atomic::Species& m_unrestrictedSpecies; public: explicit UnrestrictedComposition(const Composition& baseComposition, const fourdst::atomic::Species& unrestrictedSpecies) : Composition(baseComposition), m_unrestrictedSpecies(unrestrictedSpecies) {} double getMolarAbundance(const fourdst::atomic::Species &species) const override { if (species == m_unrestrictedSpecies) { return 1.0; // Set to a high value to simulate unrestricted abundance } return Composition::getMolarAbundance(species); } double getMolarAbundance(const std::string &symbol) const override { if (symbol == m_unrestrictedSpecies.name()) { return 1.0; // Set to a high value to simulate unrestricted abundance } return Composition::getMolarAbundance(symbol); } }; bool isReactionIgnorable( const gridfire::reaction::Reaction& reaction, const std::optional>& reactionsTypesToIgnore ) { if (reactionsTypesToIgnore.has_value()) { for (const auto& type : reactionsTypesToIgnore.value()) { if (reaction.type() == type) { return true; } } } return false; } } namespace gridfire { using fourdst::composition::Composition; using fourdst::atomic::Species; const reaction::Reaction* findDominantCreationChannel ( const DynamicEngine& engine, const Species& species, const Composition &comp, const double T9, const double rho, const std::optional> &reactionsTypesToIgnore ) { const reaction::Reaction* dominateReaction = nullptr; double maxFlow = -1.0; for (const auto& reaction : engine.getNetworkReactions()) { if (isReactionIgnorable(*reaction, reactionsTypesToIgnore)) continue; if (reaction->contains(species) && reaction->stoichiometry(species) > 0) { const double flow = engine.calculateMolarReactionFlow(*reaction, comp, T9, rho); if (flow > maxFlow) { maxFlow = flow; dominateReaction = reaction.get(); } } } return dominateReaction; } /** * @brief Primes absent species in the network to their equilibrium abundances using a robust, two-stage approach. * * @details This function implements a robust network priming algorithm that avoids the pitfalls of * sequential, one-by-one priming. The previous, brittle method could allow an early priming * reaction to consume all of a shared reactant, starving later reactions. This new, two-stage * method ensures that all priming reactions are considered collectively, competing for the * same limited pool of initial reactants in a physically consistent manner. * * The algorithm proceeds in three main stages: * 1. **Calculation Stage:** It first loops through all species that need priming. For each one, * it calculates its theoretical equilibrium mass fraction and identifies the dominant * creation channel. Crucially, it *does not* modify any abundances at this stage. Instead, * it stores these calculations as a list of "mass transfer requests". * * 2. **Collective Scaling Stage:** It then processes the full list of requests to determine the * total "debit" required from each reactant. By comparing these total debits to the * initially available mass of each reactant, it calculates a single, global `scalingFactor`. * If any reactant is overdrawn, this factor will be less than 1.0, ensuring that no * reactant's abundance can go negative. * * 3. **Application Stage:** Finally, it loops through the requests again, applying the mass * transfers. Each calculated equilibrium mass fraction and corresponding reactant debit is * multiplied by the global `scalingFactor` before being applied to the final composition. * This ensures that if resources are limited, all primed species are scaled down proportionally. * * @param netIn Input network data containing initial composition, temperature, and density. * @param engine DynamicEngine used to build and evaluate the reaction network. * @param ignoredReactionTypes Types of reactions to ignore during priming (e.g., weak reactions). * @return PrimingReport encapsulating the results of the priming operation, including the new * robustly primed composition. */ PrimingReport primeNetwork( const NetIn& netIn, DynamicEngine& engine, const std::optional>& ignoredReactionTypes ) { auto logger = fourdst::logging::LogManager::getInstance().getLogger("log"); // --- Initial Setup --- // Identify all species with zero initial mass fraction that need to be primed. std::vector speciesToPrime; for (const auto &entry: netIn.composition | std::views::values) { if (entry.mass_fraction() == 0.0) { speciesToPrime.push_back(entry.isotope()); } } // sort primingSpecies by mass number, lightest to heaviest. This ensures we prime in a physically sensible order. std::ranges::sort(speciesToPrime, [](const Species& a, const Species& b) { return a.mass() < b.mass(); }); LOG_DEBUG(logger, "Priming {} species in the network.", speciesToPrime.size()); // If no species need priming, return immediately. PrimingReport report; if (speciesToPrime.empty()) { report.primedComposition = netIn.composition; report.success = true; report.status = PrimingReportStatus::NO_SPECIES_TO_PRIME; return report; } const double T9 = netIn.temperature / 1e9; const double rho = netIn.density; const auto initialReactionSet = engine.getNetworkReactions(); report.status = PrimingReportStatus::FULL_SUCCESS; report.success = true; // Create a mutable map of the mass fractions that we will modify. std::unordered_map currentMassFractions; for (const auto& entry : netIn.composition | std::views::values) { currentMassFractions[entry.isotope()] = entry.mass_fraction(); } // Ensure all species to be primed exist in the map, initialized to zero. for (const auto& entry : speciesToPrime) { currentMassFractions[entry] = 0.0; } // Rebuild the engine with the full network to ensure all possible creation channels are available. engine.rebuild(netIn.composition, NetworkBuildDepth::Full); // --- STAGE 1: Calculation and Bookkeeping (No Modifications) --- // In this stage, we calculate all required mass transfers but do not apply them yet. // A struct to hold the result of each individual priming calculation. struct MassTransferRequest { Species species_to_prime; double equilibrium_mass_fraction; std::vector reactants; }; std::vector requests; for (const auto& primingSpecies : speciesToPrime) { // Create a temporary composition reflecting the current state for rate calculations. Composition tempComp; for(const auto& [sp, mf] : currentMassFractions) { tempComp.registerSymbol(std::string(sp.name())); tempComp.setMassFraction(sp, std::max(0.0, mf)); } bool didFinalize = tempComp.finalize(true); if (!didFinalize) { LOG_ERROR(logger, "Failed to finalize temporary composition during priming."); report.success = false; report.status = PrimingReportStatus::FAILED_TO_FINALIZE_COMPOSITION; continue; } NetworkPrimingEngineView primer(primingSpecies, engine); if (primer.getNetworkReactions().size() == 0) { LOG_ERROR(logger, "No priming reactions found for species {}.", primingSpecies.name()); report.success = false; report.status = PrimingReportStatus::FAILED_TO_FIND_PRIMING_REACTIONS; continue; } const double destructionRateConstant = calculateDestructionRateConstant( primer, primingSpecies, tempComp, T9, rho, ignoredReactionTypes ); if (destructionRateConstant > 1e-99) { const double creationRate = calculateCreationRate( primer, primingSpecies, tempComp, T9, rho, ignoredReactionTypes ); double equilibriumMassFraction = (creationRate / destructionRateConstant) * primingSpecies.mass(); // ReSharper disable once CppDFAUnusedValue if (std::isnan(equilibriumMassFraction)) equilibriumMassFraction = 0.0; if (const reaction::Reaction* dominantChannel = findDominantCreationChannel( primer, primingSpecies, tempComp, T9, rho, ignoredReactionTypes) ) { // Store the request instead of applying it immediately. requests.push_back({primingSpecies, equilibriumMassFraction, dominantChannel->reactants()}); } else { LOG_ERROR(logger, "Failed to find dominant creation channel for {}.", primingSpecies.name()); report.status = PrimingReportStatus::FAILED_TO_FIND_CREATION_CHANNEL; } } else { LOG_WARNING(logger, "No destruction channel found for {}. Using fallback abundance.", primingSpecies.name()); // For species with no destruction, we can't calculate an equilibrium. // We add a request with a tiny fallback abundance to ensure it exists in the network. requests.push_back({primingSpecies, 1e-40, {}}); } } // --- STAGE 2: Collective Scaling Based on Reactant Availability --- // Now, we determine the total demand for each reactant and find a global scaling factor. std::unordered_map total_mass_debits; for (const auto& req : requests) { if (req.reactants.empty()) continue; // Skip fallbacks which don't consume reactants. double totalReactantMass = 0.0; for (const auto& reactant : req.reactants) { totalReactantMass += reactant.mass(); } if (totalReactantMass == 0.0) continue; for (const auto& reactant : req.reactants) { const double massToSubtract = req.equilibrium_mass_fraction * (reactant.mass() / totalReactantMass); total_mass_debits[reactant] += massToSubtract; } } double globalScalingFactor = 1.0; for (const auto& [reactant, total_debit] : total_mass_debits) { double availableMass; if (currentMassFractions.contains(reactant)) { availableMass = currentMassFractions.at(reactant); } else { availableMass = 0.0; } if (total_debit > availableMass && availableMass > 0) { globalScalingFactor = std::min(globalScalingFactor, availableMass / total_debit); } } if (globalScalingFactor < 1.0) { LOG_WARNING(logger, "Priming was limited by reactant availability. All transfers will be scaled by {:.4e}", globalScalingFactor); } // --- STAGE 3: Application of Scaled Mass Transfers --- // Finally, apply all the transfers, scaled by our global factor. std::unordered_map totalMassFractionChanges; for (const auto&[species_to_prime, equilibrium_mass_fraction, reactants] : requests) { const double scaled_equilibrium_mf = equilibrium_mass_fraction * globalScalingFactor; // Add the scaled mass to the primed species. currentMassFractions.at(species_to_prime) += scaled_equilibrium_mf; totalMassFractionChanges[species_to_prime] += scaled_equilibrium_mf; // Subtract the scaled mass from the reactants. if (!reactants.empty()) { double totalReactantMass = 0.0; for (const auto& reactant : reactants) { totalReactantMass += reactant.mass(); } if (totalReactantMass == 0.0) continue; for (const auto& reactant : reactants) { const double massToSubtract = scaled_equilibrium_mf * (reactant.mass() / totalReactantMass); if (massToSubtract != 0) { currentMassFractions.at(reactant) -= massToSubtract; totalMassFractionChanges[reactant] -= massToSubtract; } } } } // --- Final Composition Construction --- std::vector final_symbols; std::vector final_mass_fractions; for(const auto& [species, mass_fraction] : currentMassFractions) { final_symbols.emplace_back(species.name()); final_mass_fractions.push_back(std::max(0.0, mass_fraction)); // Ensure no negative mass fractions. } Composition primedComposition(final_symbols, final_mass_fractions, true); report.primedComposition = primedComposition; for (const auto& [species, change] : totalMassFractionChanges) { report.massFractionChanges.emplace_back(species, change); } // Restore the engine to its original, smaller network state. engine.setNetworkReactions(initialReactionSet); return report; } double calculateDestructionRateConstant( const DynamicEngine& engine, const Species& species, const Composition& composition, const double T9, const double rho, const std::optional> &reactionTypesToIgnore ) { const UnrestrictedComposition unrestrictedComp(composition, species); // Create a composition that simulates an enormous source abundance of the target species (getMolarAbundance(species) always returns 1.0) double destructionRateConstant = 0.0; for (const auto& reaction: engine.getNetworkReactions()) { if (isReactionIgnorable(*reaction, reactionTypesToIgnore)) continue; const int stoichiometry = reaction->stoichiometry(species); if (stoichiometry < 0) { destructionRateConstant += std::abs(stoichiometry) * engine.calculateMolarReactionFlow(*reaction, unrestrictedComp, T9, rho); } } return destructionRateConstant; } double calculateCreationRate( const DynamicEngine& engine, const Species& species, const Composition& composition, const double T9, const double rho, const std::optional> &reactionTypesToIgnore ) { double creationRate = 0.0; for (const auto& reaction: engine.getNetworkReactions()) { if (isReactionIgnorable(*reaction, reactionTypesToIgnore)) continue; const int stoichiometry = reaction->stoichiometry(species); if (stoichiometry > 0) { creationRate += stoichiometry * engine.calculateMolarReactionFlow(*reaction, composition, T9, rho); } } return creationRate; } }