1#ifndef BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
2#define BALL_STRUCTURE_DISULFIDBONDPROCESSOR_H
4#ifndef BALL_CONCEPT_PROCESSOR_H
8#ifndef BALL_KERNEL_SYSTEM_H
bool connect(Atom *atom1, Atom *atom2, bool toggle=false)
Connect two sulfurs by disulid bond.
bool disconnect(Residue *residue1, Residue *residue2)
Disconnect a disulid bond by its residues.
DisulfidBonds & getDisulfidBonds()
Return the vector of disulfid bonds.
const DisulfidBonds & getDisulfidBonds() const
Return the vector of disulfid bonds, const variant.
std::pair< Residue *, Residue * > DisulfidBond
virtual bool finish()
Processor method which is called after the operator()-call.
DisulfidBondProcessor()
Default Constructor.
virtual bool start()
Processor method which is called before the operator()-call.
std::set< DisulfidBond > DisulfidBonds
virtual ~DisulfidBondProcessor()
Destructor.
bool connect(Composite *composite1, Composite *composite2, bool toggle=false)
Connect two atom containers by disulid bond.
Size getNumberOfDetectedDisulfidBonds()
Return the number of detected disulfid bonds.
bool connect(Residue *residue1, Residue *residue2, bool toggle=false)
Connect two residues by disulid bond.
BALL_CREATE(DisulfidBondProcessor)
bool disconnect(Atom *atom1, Atom *atom2)
Disconnect a disulid bond.
bool disconnect(Composite *composite1, Composite *composite2)
Disconnect a disulid bond by its constitutional atom containers.
DisulfidBonds sulfur_bridges_