Scine::Swoose  2.0.0
This is the SCINE module Swoose.
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Scine::SwooseUtilities::FragmentAnalyzer Member List

This is the complete list of members for Scine::SwooseUtilities::FragmentAnalyzer, including all inherited members.

analyzeFragment(const Utils::AtomCollection &fragment, const std::vector< int > &atomIndexMapping={})Scine::SwooseUtilities::FragmentAnalyzer
FragmentAnalyzer(const std::map< int, int > &formalCharges, const std::map< int, int > &unpairedElectrons)Scine::SwooseUtilities::FragmentAnalyzer
getMolecularCharge() const Scine::SwooseUtilities::FragmentAnalyzer
getSpinMultiplicity() const Scine::SwooseUtilities::FragmentAnalyzer