feat(MultiscalePartitioningEngineView): added *much* more robust qse group identifiction and solving

This commit is contained in:
2025-07-10 09:36:05 -04:00
parent 1ac6b451b8
commit 7012eb819a
23 changed files with 1863 additions and 378 deletions

View File

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#include "gridfire/engine/views/engine_priming.h"
#include "gridfire/solver/solver.h"
#include "fourdst/composition/species.h"
#include "fourdst/logging/logging.h"
#include "quill/LogMacros.h"
#include "quill/Logger.h"
#include <vector>
#include <string>
#include <unordered_set>
#include <stdexcept>
#include <unordered_map>
#include <utility>
#include <ranges>
#include <cmath>
namespace gridfire {
using fourdst::atomic::species;
NetworkPrimingEngineView::NetworkPrimingEngineView(
const std::string &primingSymbol,
DynamicEngine &baseEngine
) :
DefinedEngineView(
constructPrimingReactionSet(
species.at(primingSymbol),
baseEngine
),
baseEngine
),
m_primingSpecies(species.at(primingSymbol)) {}
NetworkPrimingEngineView::NetworkPrimingEngineView(
const fourdst::atomic::Species &primingSpecies,
DynamicEngine &baseEngine
) :
DefinedEngineView(
constructPrimingReactionSet(
primingSpecies,
baseEngine
),
baseEngine
),
m_primingSpecies(primingSpecies) {}
std::vector<std::string> NetworkPrimingEngineView::constructPrimingReactionSet(
const fourdst::atomic::Species &primingSpecies,
const DynamicEngine &baseEngine
) const {
std::unordered_set<std::string> primeReactions;
for (const auto &reaction : baseEngine.getNetworkReactions()) {
if (reaction.contains(primingSpecies)) {
primeReactions.insert(std::string(reaction.peName()));
}
}
if (primeReactions.empty()) {
LOG_ERROR(m_logger, "No priming reactions found for species '{}'.", primingSpecies.name());
m_logger->flush_log();
throw std::runtime_error("No priming reactions found for species '" + std::string(primingSpecies.name()) + "'.");
}
std::vector<std::string> primingReactionSet(primeReactions.begin(), primeReactions.end());
// LOG_INFO(m_logger, "Constructed priming reaction set with {} reactions for species '{}'.", primingReactionSet.size(), primingSpecies.name());
return primingReactionSet;
}
}