Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MMParametrization::TitrationResults Struct Reference
Collaboration diagram for Scine::MMParametrization::TitrationResults:
Collaboration graph

Public Attributes

std::vector< std::string > requiredFunctionalGroups
 
std::map< int, std::unique_ptr
< Utils::AtomCollection > > 		vectorOfOptimizedNonRefStructures
 Vector of unique pointers to molecular structures that represent the optimized subsystems of the pH sensitive fragments in their non-reference state.
 
std::map< int, std::unique_ptr
< Utils::HessianMatrix > > 		vectorOfHessiansForNonRefStates
 
std::vector
< StructurePreparation::TitrableSite > 		sites
 This map stores a pair of electronic energies (reference state and (charged) non-reference state) corresponding to a fragment index of a pH-sensitive site.
 
std::map< int, std::pair
< double, double > > 		electronicEnergies
 
std::vector< TrainingData > trainingData
 
The documentation for this struct was generated from the following file: