Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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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 |