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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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39
src/lib/engine/diagnostics/dynamic_engine_diagnostics.cpp
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@@ -5,7 +5,6 @@
#include <vector>
#include <string>
#include <iostream>
#include <iomanip>
#include <algorithm>
namespace gridfire::diagnostics {
@@ -73,7 +72,7 @@ namespace gridfire::diagnostics {
void inspect_species_balance(
const DynamicEngine& engine,
const std::string& species_name,
const std::vector<double>& Y_full,
const fourdst::composition::Composition &comp,
const double T9,
const double rho
) {
@@ -89,15 +88,15 @@ namespace gridfire::diagnostics {
const int stoichiometry = reaction->stoichiometry(species_obj);
if (stoichiometry == 0) continue;
const double flow = engine.calculateMolarReactionFlow(*reaction, Y_full, T9, rho);
const double flow = engine.calculateMolarReactionFlow(*reaction, comp, T9, rho);
if (stoichiometry > 0) {
creation_ids.push_back(std::string(reaction->id()));
creation_ids.emplace_back(reaction->id());
creation_stoichiometry.push_back(stoichiometry);
creation_flows.push_back(flow);
total_creation_flow += stoichiometry * flow;
} else {
destruction_ids.push_back(std::string(reaction->id()));
destruction_ids.emplace_back(reaction->id());
destruction_stoichiometry.push_back(stoichiometry);
destruction_flows.push_back(flow);
total_destruction_flow += std::abs(stoichiometry) * flow;
@@ -129,38 +128,38 @@ namespace gridfire::diagnostics {
void inspect_jacobian_stiffness(
const DynamicEngine& engine,
const std::vector<double>& Y_full,
const fourdst::composition::Composition &comp,
const double T9,
const double rho
) {
engine.generateJacobianMatrix(Y_full, T9, rho);
engine.generateJacobianMatrix(comp, T9, rho);
const auto& species_list = engine.getNetworkSpecies();
double max_diag = 0.0;
double max_off_diag = 0.0;
int max_diag_idx = -1;
int max_off_diag_i = -1, max_off_diag_j = -1;
std::optional<fourdst::atomic::Species> max_diag_species = std::nullopt;
std::optional<std::pair<fourdst::atomic::Species, fourdst::atomic::Species>> max_off_diag_species = std::nullopt;
for (size_t i = 0; i < species_list.size(); ++i) {
for (size_t j = 0; j < species_list.size(); ++j) {
const double val = std::abs(engine.getJacobianMatrixEntry(i, j));
if (i == j) {
if (val > max_diag) { max_diag = val; max_diag_idx = i; }
for (const auto& rowSpecies : species_list) {
for (const auto& colSpecies : species_list) {
const double val = std::abs(engine.getJacobianMatrixEntry(rowSpecies, colSpecies));
if (rowSpecies == colSpecies) {
if (val > max_diag) { max_diag = val; max_diag_species = colSpecies; }
} else {
if (val > max_off_diag) { max_off_diag = val; max_off_diag_i = i; max_off_diag_j = j; }
if (val > max_off_diag) { max_off_diag = val; max_off_diag_species = {rowSpecies, colSpecies};}
}
}
}
std::cout << "\n--- Jacobian Stiffness Report ---" << std::endl;
if (max_diag_idx != -1) {
if (max_diag_species.has_value()) {
std::cout << " Largest Diagonal Element (d(dYi/dt)/dYi): " << std::scientific << max_diag
<< " for species " << species_list[max_diag_idx].name() << std::endl;
<< " for species " << max_diag_species->name() << std::endl;
}
if (max_off_diag_i != -1) {
if (max_off_diag_species.has_value()) {
std::cout << " Largest Off-Diagonal Element (d(dYi/dt)/dYj): " << std::scientific << max_off_diag
<< " for d(" << species_list[max_off_diag_i].name()
<< ")/d(" << species_list[max_off_diag_j].name() << ")" << std::endl;
<< " for d(" << max_off_diag_species->first.name()
<< ")/d(" << max_off_diag_species->second.name() << ")" << std::endl;
}
std::cout << "---------------------------------" << std::endl;
}