Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Public Attributes | List of all members
Scine::StructurePreparation::TitrableSite Struct Reference
Collaboration diagram for Scine::StructurePreparation::TitrableSite:
Collaboration graph

Public Attributes

std::string residueName
 
int index
 
Utils::AtomCollection atoms
 
std::vector< int > indicesInFullStructure
 
bool isAcid = false
 
bool isBase = false
 
int criticalAtom
 
double refEnergy
 
double nonRefEnergy
 
double deltaE
 
The documentation for this struct was generated from the following file: