BALL  1.4.79
Public Types | Public Member Functions | Static Public Member Functions | List of all members
BALL::FlexDefinition Class Reference

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

Public Types

enum  RotamerLibrary { DUNBRACK = 0, LOVELL }
 

Public Member Functions

 FlexDefinition ()
 
virtual ~FlexDefinition ()
 
void addFullyFlexibleResidue (Position idx)
 
vector< PositiongetFullyFlexibleResidues () const
 
void addRotamerFlexibleResidue (Position idx)
 
vector< PositiongetRotamerFlexibleResidues () const
 

Static Public Member Functions

static FlexDefinition Rigid ()
 

Detailed Description

FlexDefinition class. This class is used to store flexibility information about a receptor object.

Definition at line 17 of file flexDefinition.h.

Member Enumeration Documentation

◆ RotamerLibrary

Enumerator
DUNBRACK 
LOVELL 

Definition at line 21 of file flexDefinition.h.

Constructor & Destructor Documentation

◆ FlexDefinition()

BALL::FlexDefinition::FlexDefinition ( )

Constructor.

◆ ~FlexDefinition()

virtual BALL::FlexDefinition::~FlexDefinition ( )
virtual

Destructor.

Member Function Documentation

◆ addFullyFlexibleResidue()

void BALL::FlexDefinition::addFullyFlexibleResidue ( Position  idx)

Add a fully (all-atom) flexible residue.

Parameters
residueindex

◆ addRotamerFlexibleResidue()

void BALL::FlexDefinition::addRotamerFlexibleResidue ( Position  idx)

Add a rotamer-flexible residue.

Parameters
residueindex

◆ getFullyFlexibleResidues()

vector<Position> BALL::FlexDefinition::getFullyFlexibleResidues ( ) const

Get all fully-flexible residues.

Parameters
vectorof residue indices

◆ getRotamerFlexibleResidues()

vector<Position> BALL::FlexDefinition::getRotamerFlexibleResidues ( ) const

Get all rotamer-flexible residues.

Parameters
vectorof residue indices

◆ Rigid()

static FlexDefinition BALL::FlexDefinition::Rigid ( )
static

Make a rigid FlexDefinition.