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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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21
src/lib/solver/strategies/triggers/engine_partitioning_trigger.cpp
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@@ -94,13 +94,12 @@ namespace gridfire::trigger::solver::CVODE {
}
bool OffDiagonalTrigger::check(const gridfire::solver::CVODESolverStrategy::TimestepContext &ctx) const {
const size_t numSpecies = ctx.engine.getNetworkSpecies().size();
for (int row = 0; row < numSpecies; ++row) {
for (int col = 0; col < numSpecies; ++col) {
double DRowDCol = std::abs(ctx.engine.getJacobianMatrixEntry(row, col));
if (row != col && DRowDCol > m_threshold) {
for (const auto& rowSpecies : ctx.engine.getNetworkSpecies()) {
for (const auto& colSpecies : ctx.engine.getNetworkSpecies()) {
double DRowDCol = std::abs(ctx.engine.getJacobianMatrixEntry(rowSpecies, colSpecies));
if (rowSpecies != colSpecies && DRowDCol > m_threshold) {
m_hits++;
LOG_TRACE_L2(m_logger, "OffDiagonalTrigger triggered at t = {} due to entry ({}, {}) = {}", ctx.t, row, col, DRowDCol);
LOG_TRACE_L2(m_logger, "OffDiagonalTrigger triggered at t = {} due to entry ({}, {}) = {}", ctx.t, rowSpecies.name(), colSpecies.name(), DRowDCol);
return true;
}
}
@@ -173,7 +172,7 @@ namespace gridfire::trigger::solver::CVODE {
}
bool TimestepCollapseTrigger::check(const gridfire::solver::CVODESolverStrategy::TimestepContext &ctx) const {
if (m_timestep_window.size() < 1) {
if (m_timestep_window.empty()) {
m_misses++;
return false;
}
@@ -181,7 +180,7 @@ namespace gridfire::trigger::solver::CVODE {
for (const auto& dt : m_timestep_window) {
averageTimestep += dt;
}
averageTimestep /= m_timestep_window.size();
averageTimestep /= static_cast<double>(m_timestep_window.size());
if (m_relative && (std::abs(ctx.dt - averageTimestep) / averageTimestep) >= m_threshold) {
m_hits++;
LOG_TRACE_L2(m_logger, "TimestepCollapseTrigger triggered at t = {} due to relative growth: dt = {}, average dt = {}, threshold = {}", ctx.t, ctx.dt, averageTimestep, m_threshold);
@@ -250,6 +249,12 @@ namespace gridfire::trigger::solver::CVODE {
using ctx_t = gridfire::solver::CVODESolverStrategy::TimestepContext;
// Create the individual conditions that can trigger a repartitioning
// The current trigger logic is as follows
// 1. Trigger every 1000th time that the simulation time exceeds the simulationTimeInterval
// 2. OR if any off-diagonal Jacobian entry exceeds the offDiagonalThreshold
// 3. OR every 10th time that the timestep growth exceeds the timestepGrowthThreshold (relative or absolute)
// TODO: This logic likely needs to be revisited; however, for now it is easy enough to change and test and it works reasonably well
auto simulationTimeTrigger = std::make_unique<EveryNthTrigger<ctx_t>>(std::make_unique<SimulationTimeTrigger>(simulationTimeInterval), 1000);
auto offDiagTrigger = std::make_unique<OffDiagonalTrigger>(offDiagonalThreshold);
auto timestepGrowthTrigger = std::make_unique<EveryNthTrigger<ctx_t>>(std::make_unique<TimestepCollapseTrigger>(timestepGrowthThreshold, timestepGrowthRelative, timestepGrowthWindowSize), 10);