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fix(engine_multiscale): resolved bug which prevented proper equilibrium abundances from being found

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this was done by adjusting the scaling of the QSE operator() residuals from r = dy/dt to r=(dy/dt)/y
This commit is contained in:
Emily Boudreaux
2025-10-22 09:54:10 -04:00
parent 3b8a0a1f33
commit ced29d2f63
15 changed files with 599 additions and 101 deletions
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14
src/lib/solver/strategies/CVODE_solver_strategy.cpp
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@@ -144,6 +144,8 @@ namespace gridfire::solver {
const auto relTol = m_config.get<double>("gridfire:solver:CVODESolverStrategy:relTol", 1.0e-8);
fourdst::composition::Composition equilibratedComposition = m_engine.update(netIn);
std::cout << "Equilibrium d molar abundances: " << equilibratedComposition.getMolarAbundance(fourdst::atomic::H_2) << std::endl;
std::cout << "Equilibrium d mass fraction: " << equilibratedComposition.getMassFraction(fourdst::atomic::H_2) << std::endl;
std::cout << "EXITED AT EXPECTED TESTING POINT" << std::endl;
exit(0);
@@ -251,7 +253,11 @@ namespace gridfire::solver {
mass_fractions.push_back(y_data[i] * species.mass()); // Convert from molar abundance to mass fraction
}
temp_comp.setMassFraction(m_engine.getNetworkSpecies(), mass_fractions);
temp_comp.finalize(true);
bool didFinalize = temp_comp.finalize(true);
if (!didFinalize) {
LOG_ERROR(m_logger, "Failed to finalize composition during engine update. Check input mass fractions for validity.");
throw std::runtime_error("Failed to finalize composition during engine update.");
}
NetIn netInTemp = netIn;
netInTemp.temperature = T9 * 1e9; // Convert back to Kelvin
@@ -301,7 +307,11 @@ namespace gridfire::solver {
fourdst::composition::Composition outputComposition(speciesNames);
outputComposition.setMassFraction(speciesNames, finalMassFractions);
outputComposition.finalize(true);
bool didFinalize = outputComposition.finalize(true);
if (!didFinalize) {
LOG_ERROR(m_logger, "Failed to finalize output composition after CVODE integration. Check output mass fractions for validity.");
throw std::runtime_error("Failed to finalize output composition after CVODE integration.");
}
NetOut netOut;
netOut.composition = outputComposition;