refactor: Simplify isotopologues handling #2299
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…on, bit of function renaming.
…aph in code but pause for the isotopologue problem.
…g isotopologues yet.
…sing from a PartialSet.
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…ing from KeyedVector in order to ensure clarity over key lookup and management.
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rprospero
approved these changes
Jan 27, 2026
| void PartialSet::resolve(const std::map<std::string, const Species *> &speciesInScope) | ||
| { | ||
| for (auto &[resolvableSpecies, y] : realSpeciesPopulations_) | ||
| for (auto &resolvableSpecies : std::views::keys(realSpeciesPopulations_)) |
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| // // Calculate neutron weights matrix | ||
| // void NeutronSQNode::calculateWeights(const KeyedVector<const Species *, double> &realSpeciesPopulations) | ||
| // { | ||
| // weights_.clear(); | ||
| // | ||
| // // Add simple isotopologues | ||
| // for (const auto &[species, _] : realSpeciesPopulations) | ||
| // { | ||
| // for (const auto &isotopologue : species->isotopologues()) | ||
| // { | ||
| // auto iso = isotopologue.get(); | ||
| // auto it = namedWeights_.find(iso->name()); | ||
| // if (it != namedWeights_.end()) | ||
| // weights_.addIsotopologue(species, 1.0, iso, it->second); | ||
| // } | ||
| // } | ||
| // | ||
| // weights_.createFromIsotopologues(exchangeable_); | ||
| // } |
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Should we just delete this code?
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Builds on #2297 - Do not merge until #2297 is resolved.
This PR simplifies the handling of per-
SpeciesIsotopologueinformation by merging together theIsotopologueSetandIsotopologuesclasses and removing the latter.