BALL::DisulfidBondProcessor Class Reference

#include <BALL/STRUCTURE/disulfidBondProcessor.h>

Inheritance diagram for BALL::DisulfidBondProcessor:

Public Member Functions
Constructors and Destructors
	DisulfidBondProcessor ()
	Default Constructor.
virtual	~DisulfidBondProcessor ()
	Destructor.
Processor-related methods
virtual bool	start ()
	Processor method which is called before the operator()-call.
void	clear ()
virtual Processor::Result	operator() (AtomContainer &ac)
virtual bool	finish ()
	Processor method which is called after the operator()-call.
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer >
	UnaryProcessor ()
	UnaryProcessor (const UnaryProcessor &)
virtual	~UnaryProcessor ()

Type definitions
typedef std::pair< Residue *, Residue * >	DisulfidBond
typedef std::set< DisulfidBond >	DisulfidBonds
	BALL_CREATE (DisulfidBondProcessor)

Accessors.
DisulfidBonds	sulfur_bridges_
Size	getNumberOfDetectedDisulfidBonds ()
	Return the number of detected disulfid bonds.
DisulfidBonds &	getDisulfidBonds ()
	Return the vector of disulfid bonds.
const DisulfidBonds &	getDisulfidBonds () const
	Return the vector of disulfid bonds, const variant.
bool	connect (Atom *atom1, Atom *atom2, bool toggle=false)
	Connect two sulfurs by disulid bond.
bool	connect (Residue *residue1, Residue *residue2, bool toggle=false)
	Connect two residues by disulid bond.
bool	connect (Composite *composite1, Composite *composite2, bool toggle=false)
	Connect two atom containers by disulid bond.
bool	disconnect (Atom *atom1, Atom *atom2)
	Disconnect a disulid bond.
bool	disconnect (Residue *residue1, Residue *residue2)
	Disconnect a disulid bond by its residues.
bool	disconnect (Composite *composite1, Composite *composite2)
	Disconnect a disulid bond by its constitutional atom containers.

Additional Inherited Members
Public Types inherited from BALL::UnaryFunctor< ArgumentType, ResultType >
typedef ResultType	result_type
typedef ArgumentType	argument_type
typedef ArgumentType &	argument_reference
typedef const ArgumentType &	const_argument_reference
typedef ArgumentType *	argument_pointer
typedef const ArgumentType *	const_argument_pointer

Detailed Description

Disulfid Bond Processor Detection and Computation of disulfid bonds of the atom container.

Definition at line 22 of file disulfidBondProcessor.h.

Member Typedef Documentation

DisulfidBond

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

Definition at line 29 of file disulfidBondProcessor.h.

DisulfidBonds

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

Definition at line 30 of file disulfidBondProcessor.h.

Constructor & Destructor Documentation

DisulfidBondProcessor()

BALL::DisulfidBondProcessor::DisulfidBondProcessor

(

)

Default Constructor.

~DisulfidBondProcessor()

virtual BALL::DisulfidBondProcessor::~DisulfidBondProcessor ( )

virtual

Destructor.

Member Function Documentation

BALL_CREATE()

BALL::DisulfidBondProcessor::BALL_CREATE

(

DisulfidBondProcessor

)

clear()

void BALL::DisulfidBondProcessor::clear

(

)

Clears the data structures.

connect() [1/3]

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

Connect two sulfurs by disulid bond.

connect() [2/3]

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

Connect two atom containers by disulid bond.

connect() [3/3]

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

Connect two residues by disulid bond.

disconnect() [1/3]

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

Disconnect a disulid bond.

disconnect() [2/3]

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

Disconnect a disulid bond by its constitutional atom containers.

disconnect() [3/3]

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

Disconnect a disulid bond by its residues.

finish()

virtual bool BALL::DisulfidBondProcessor::finish ( )

virtual

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

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

getDisulfidBonds() [1/2]

DisulfidBonds & BALL::DisulfidBondProcessor::getDisulfidBonds ( )

inline

Return the vector of disulfid bonds.

Definition at line 75 of file disulfidBondProcessor.h.

getDisulfidBonds() [2/2]

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

inline

Return the vector of disulfid bonds, const variant.

Definition at line 78 of file disulfidBondProcessor.h.

getNumberOfDetectedDisulfidBonds()

Size BALL::DisulfidBondProcessor::getNumberOfDetectedDisulfidBonds ( )

inline

Return the number of detected disulfid bonds.

Definition at line 72 of file disulfidBondProcessor.h.

operator()()

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

virtual

Operator () for the processor

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

start()

virtual bool BALL::DisulfidBondProcessor::start ( )

virtual

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

Reimplemented from BALL::UnaryProcessor< AtomContainer >.

Member Data Documentation

sulfur_bridges_

DisulfidBonds BALL::DisulfidBondProcessor::sulfur_bridges_

protected

Definition at line 102 of file disulfidBondProcessor.h.