Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MMParametrization::TitrationHelper Member List

This is the complete list of members for Scine::MMParametrization::TitrationHelper, including all inherited members.

calculateFreeEnergiesOfDeprotonation(TitrationResults &results) (defined in Scine::MMParametrization::TitrationHelper)Scine::MMParametrization::TitrationHelperstatic
changeProtonationState(const Utils::AtomCollection &refStructure, std::string residueName, bool isBase, int indexOfCriticalAtom, std::vector< int > superfluousHydrogens)Scine::MMParametrization::TitrationHelper
collectTrainingData(TitrationResults &results) (defined in Scine::MMParametrization::TitrationHelper)Scine::MMParametrization::TitrationHelper
getModelPka(const std::string &residueName) (defined in Scine::MMParametrization::TitrationHelper)Scine::MMParametrization::TitrationHelper
TitrationHelper(std::shared_ptr< Utils::Settings > &settings) (defined in Scine::MMParametrization::TitrationHelper)Scine::MMParametrization::TitrationHelper