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fix(CVODE_solver_strategy): solved a bug wherein mass fractions were not being properly computed from molar abundances.

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This commit is contained in:
Emily Boudreaux
2025-10-26 15:15:03 -04:00
parent 3fac6390e6
commit c94740f08f
3 changed files with 89 additions and 15 deletions
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8
src/lib/engine/views/engine_multiscale.cpp
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@@ -291,7 +291,7 @@ namespace gridfire {
for (const auto& species : m_algebraic_species) {
const double Yi = m_algebraic_abundances.at(species);
double Xi = utils::massFractionFromMolarAbundance(comp_mutable, species, Yi);
double Xi = utils::massFractionFromMolarAbundanceAndComposition(comp_mutable, species, Yi);
comp_mutable.setMassFraction(species, Xi); // Convert Yi (mol/g) to Xi (mass fraction)
if (!comp_mutable.finalize(false)) {
LOG_ERROR(m_logger, "Failed to finalize composition after setting algebraic species abundance for species '{}'.", species.name());
@@ -1279,7 +1279,7 @@ namespace gridfire {
Y_final_qse(i)
);
// double Xi = Y_final_qse(i) * species.mass(); // Convert from molar abundance to mass fraction
double Xi = utils::massFractionFromMolarAbundance(normalized_composition, species, Y_final_qse(i));
double Xi = utils::massFractionFromMolarAbundanceAndComposition(normalized_composition, species, Y_final_qse(i));
if (!outputComposition.hasSpecies(species)) {
outputComposition.registerSpecies(species);
}
@@ -1505,7 +1505,7 @@ namespace gridfire {
}
auto index = static_cast<long>(m_qse_solve_species_index_map.at(species));
const double molarAbundance = y_qse[index];
double massFraction = utils::massFractionFromMolarAbundance(m_initial_comp, species, molarAbundance);
double massFraction = utils::massFractionFromMolarAbundanceAndComposition(m_initial_comp, species, molarAbundance);
comp_trial.setMassFraction(species, massFraction);
}
@@ -1572,7 +1572,7 @@ namespace gridfire {
comp_trial.registerSpecies(species);
}
const double molarAbundance = y_qse[static_cast<long>(m_qse_solve_species_index_map.at(species))];
double massFraction = utils::massFractionFromMolarAbundance(m_initial_comp, species, molarAbundance);
double massFraction = utils::massFractionFromMolarAbundanceAndComposition(m_initial_comp, species, molarAbundance);
comp_trial.setMassFraction(species, massFraction);
}