BALL::DisulfidBondProcessor Class Reference

#include <BALL/STRUCTURE/disulfidBondProcessor.h>

Inheritance diagram for BALL::DisulfidBondProcessor:

Public Types
Type definitions
typedef std::pair< Residue *, Residue * >	DisulfidBond
typedef std::set< DisulfidBond >	DisulfidBonds
Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result >
typedef Processor::Result	result_type
typedef AtomContainer	argument_type
typedef AtomContainer &	argument_reference
typedef const AtomContainer &	const_argument_reference
typedef AtomContainer *	argument_pointer
typedef const AtomContainer *	const_argument_pointer

Public Member Functions
	BALL_CREATE (DisulfidBondProcessor)
bool	connect (Atom *atom1, Atom *atom2, bool toggle=false)
	Connect two sulfurs by disulid bond. More...
bool	connect (Residue *residue1, Residue *residue2, bool toggle=false)
	Connect two residues by disulid bond. More...
bool	connect (Composite *composite1, Composite *composite2, bool toggle=false)
	Connect two atom containers by disulid bond. More...
bool	disconnect (Atom *atom1, Atom *atom2)
	Disconnect a disulid bond. More...
bool	disconnect (Residue *residue1, Residue *residue2)
	Disconnect a disulid bond by its residues. More...
bool	disconnect (Composite *composite1, Composite *composite2)
	Disconnect a disulid bond by its constitutional atom containers. More...
Constructors and Destructors
	DisulfidBondProcessor ()
	Default Constructor. More...
virtual	~DisulfidBondProcessor ()
	Destructor. More...
Processor-related methods
virtual bool	start ()
	Processor method which is called before the operator()-call. More...
void	clear ()
virtual Processor::Result	operator() (AtomContainer &ac)
virtual bool	finish ()
	Processor method which is called after the operator()-call. More...
Accessors.
Size	getNumberOfDetectedDisulfidBonds ()
	Return the number of detected disulfid bonds. More...
DisulfidBonds &	getDisulfidBonds ()
	Return the vector of disulfid bonds. More...
const DisulfidBonds &	getDisulfidBonds () const
	Return the vector of disulfid bonds, const variant. More...
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Protected Attributes
DisulfidBonds	sulfur_bridges_

Detailed Description

Disulfid Bond ProcessorDetection and Computation of disulfid bonds of the atom container.

Definition at line 22 of file disulfidBondProcessor.h.

Member Typedef Documentation

typedef std::pair<Residue*, Residue*> BALL::DisulfidBondProcessor::DisulfidBond

Definition at line 29 of file disulfidBondProcessor.h.

typedef std::set<DisulfidBond> BALL::DisulfidBondProcessor::DisulfidBonds

Definition at line 30 of file disulfidBondProcessor.h.

Constructor & Destructor Documentation

BALL::DisulfidBondProcessor::DisulfidBondProcessor

(

)

Default Constructor.

virtual BALL::DisulfidBondProcessor::~DisulfidBondProcessor ( )

virtual

Destructor.

Member Function Documentation

BALL::DisulfidBondProcessor::BALL_CREATE

(

DisulfidBondProcessor

)

void BALL::DisulfidBondProcessor::clear

(

)

Clears the data structures.

bool BALL::DisulfidBondProcessor::connect	(	Atom *	atom1,
		Atom *	atom2,
		bool	toggle = false
	)

Connect two sulfurs by disulid bond.

bool BALL::DisulfidBondProcessor::connect	(	Residue *	residue1,
		Residue *	residue2,
		bool	toggle = false
	)

Connect two residues by disulid bond.

bool BALL::DisulfidBondProcessor::connect	(	Composite *	composite1,
		Composite *	composite2,
		bool	toggle = false
	)

Connect two atom containers by disulid bond.

bool BALL::DisulfidBondProcessor::disconnect	(	Atom *	atom1,
		Atom *	atom2
	)

Disconnect a disulid bond.

bool BALL::DisulfidBondProcessor::disconnect	(	Residue *	residue1,
		Residue *	residue2
	)

Disconnect a disulid bond by its residues.

bool BALL::DisulfidBondProcessor::disconnect	(	Composite *	composite1,
		Composite *	composite2
	)

Disconnect a disulid bond by its constitutional atom containers.

virtual bool BALL::DisulfidBondProcessor::finish ( )

virtual

Processor method which is called after the operator()-call.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

DisulfidBonds& BALL::DisulfidBondProcessor::getDisulfidBonds ( )

inline

Return the vector of disulfid bonds.

Definition at line 75 of file disulfidBondProcessor.h.

const DisulfidBonds& BALL::DisulfidBondProcessor::getDisulfidBonds ( ) const

inline

Return the vector of disulfid bonds, const variant.

Definition at line 78 of file disulfidBondProcessor.h.

Size BALL::DisulfidBondProcessor::getNumberOfDetectedDisulfidBonds ( )

inline

Return the number of detected disulfid bonds.

Definition at line 72 of file disulfidBondProcessor.h.

virtual Processor::Result BALL::DisulfidBondProcessor::operator() ( AtomContainer &  ac )

virtual

Operator () for the processor

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

virtual bool BALL::DisulfidBondProcessor::start ( )

virtual

Processor method which is called before the operator()-call.

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

Member Data Documentation

DisulfidBonds BALL::DisulfidBondProcessor::sulfur_bridges_

protected

Definition at line 102 of file disulfidBondProcessor.h.