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feat(reverse-reactions): major work towrds detailed balance calculations

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This commit is contained in:
Emily Boudreaux
2025-07-03 09:55:10 -04:00
parent e5ad284778
commit 1ac6b451b8
14 changed files with 365 additions and 31 deletions
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12
tests/graphnet_sandbox/main.cpp
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@@ -4,6 +4,7 @@
#include "gridfire/engine/engine_graph.h"
#include "gridfire/engine/engine_approx8.h"
#include "gridfire/engine/views/engine_adaptive.h"
#include "gridfire/partition/partition_types.h"
#include "gridfire/engine/views/engine_defined.h"
#include "gridfire/io/network_file.h"
@@ -57,7 +58,7 @@ void quill_terminate_handler()
int main() {
g_previousHandler = std::set_terminate(quill_terminate_handler);
quill::Logger* logger = fourdst::logging::LogManager::getInstance().getLogger("log");
logger->set_log_level(quill::LogLevel::TraceL3);
logger->set_log_level(quill::LogLevel::TraceL2);
LOG_DEBUG(logger, "Starting Adaptive Engine View Example...");
using namespace gridfire;
@@ -93,13 +94,14 @@ int main() {
BasePartitionType::RauscherThielemann,
BasePartitionType::GroundState
});
std::cout << "Partition Function for Mg-24: " << partitionFunction.evaluate(12, 24, 1.5) << std::endl;
std::cout << "Partition Function for F-23: " << partitionFunction.evaluate(9, 23, 1.5) << std::endl;
std::cout << "Partition Function for O-13: " << partitionFunction.evaluate(8, 13, 1.5) << std::endl;
std::cout << "Partition Function for Mg-24: " << partitionFunction.evaluate(12, 24, 8) << std::endl;
std::cout << "Partition Function for F-23: " << partitionFunction.evaluate(9, 23, 8) << std::endl;
std::cout << "Partition Function for O-13: " << partitionFunction.evaluate(8, 13, 8) << std::endl;
netIn.dt0 = 1e-15;
// GraphEngine ReaclibEngine(composition);
GraphEngine ReaclibEngine(composition, partitionFunction);
std::cout << ReaclibEngine.getPartitionFunction().type() << std::endl;
// ReaclibEngine.setPrecomputation(true);
// // AdaptiveEngineView adaptiveEngine(ReaclibEngine);
// io::SimpleReactionListFileParser parser{};