Scine::Swoose  2.1.0
This is the SCINE module Swoose.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Public Member Functions | Static Public Member Functions | List of all members
Scine::StructurePreparation::ProtonationHandler Class Reference
Collaboration diagram for Scine::StructurePreparation::ProtonationHandler:
Collaboration graph

Public Member Functions

 ProtonationHandler (StructurePreparationData &data, StructurePreparationFiles &files, std::shared_ptr< Utils::Settings > settings)
 Constructor.
 
void protonateAllAminoAcids ()
 Protonates all amino acids.
 
void protonateNonRegContainerWithExternalSoftware ()
 Protonates the nonRegContainer using the obabel binary.
 
void reprotonateCriticalAtom (Utils::AtomCollection &structure, int indexOfCriticalAtom, const std::string &residueName)
 Changes protonation state of a pH sensitive atom. More...
 
void setProteinStructure (Utils::AtomCollection &structure)
 Set the Protein Structure object.
 

Static Public Member Functions

static Utils::Atom generatePeptidHydrogen (const Utils::AtomCollection &structure, int indexN, int indexC, int indexO)
 

Member Function Documentation

void Scine::StructurePreparation::ProtonationHandler::reprotonateCriticalAtom ( Utils::AtomCollection &  structure,
int  indexOfCriticalAtom,
const std::string &  residueName 
)

Changes protonation state of a pH sensitive atom.

Returns
structure in which the ph sensitive amino acid is reprotonated
The documentation for this class was generated from the following files: