BALL::Receptor Class Reference

#include <BALL/DOCKING/COMMON/receptor.h>

Inheritance diagram for BALL::Receptor:

Public Member Functions
	Receptor ()
	Receptor (Protein *p)
virtual	~Receptor ()
FlexDefinition	getFlexDefinition (Position i)
void	setFlexDefinition (Position i, FlexDefinition &fd)
vector< FlexDefinition >	getFlexDefinitions ()
void	addFlexConformation (Conformation *conf, FlexDefinition &fd)
void	addConformation (Conformation *conf)
Public Member Functions inherited from BALL::FlexibleMolecule
	FlexibleMolecule (Molecule *mol)
	FlexibleMolecule (const FlexibleMolecule &flexmol)
virtual	~FlexibleMolecule ()
void	clearConformations ()
Size	getNumberOfConformations ()
const vector< Conformation * > &	getConformations () const
String	getConformationId (Position i)
Conformation *	getConformation (Position i)
Molecule *	getConformer (Position i)
Molecule *	getConformerById (String id)
Conformation *	getConformationById (String id)
bool	hasConformation (String id)
Molecule *	getParent ()
String	getId () const
void	setId (String id)
void	removeMoleculeOwnership ()

Protected Attributes
vector< FlexDefinition >	flexinfo_
Protected Attributes inherited from BALL::FlexibleMolecule
String	id
Molecule *	molecule
vector< Conformation * >	conformations
HashMap< String, Conformation * >	conf_ids_
bool	molecule_ownership_

Additional Inherited Members
Static Public Member Functions inherited from BALL::FlexibleMolecule
static void	generateTopologyHash (const AtomContainer *mol, String &hash, bool ignore_hydrogen=false)
Protected Member Functions inherited from BALL::FlexibleMolecule
bool	checkCompatibility (Conformation *conf)

Detailed Description

Receptor class. This class represents protein receptors.

Definition at line 22 of file receptor.h.

Constructor & Destructor Documentation

Receptor() [1/2]

BALL::Receptor::Receptor

(

)

Receptor() [2/2]

BALL::Receptor::Receptor

(

Protein *

p

)

~Receptor()

virtual BALL::Receptor::~Receptor ( )

virtual

Member Function Documentation

addConformation()

void BALL::Receptor::addConformation ( Conformation * conf )

virtual

Add a conformation

Parameters

conformation

pointer

Reimplemented from BALL::FlexibleMolecule.

addFlexConformation()

void BALL::Receptor::addFlexConformation	(	Conformation *	conf,
		FlexDefinition &	fd )

Add a conformation with flexible side chains

Parameters

conformation	pointer
FlexDefinition

getFlexDefinition()

FlexDefinition BALL::Receptor::getFlexDefinition

(

Position

i

)

getFlexDefinitions()

vector< FlexDefinition > BALL::Receptor::getFlexDefinitions

(

)

setFlexDefinition()

void BALL::Receptor::setFlexDefinition	(	Position	i,
		FlexDefinition &	fd )

Member Data Documentation

flexinfo_

vector<FlexDefinition> BALL::Receptor::flexinfo_

protected

Definition at line 44 of file receptor.h.