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flexDefinition.h
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// ----------------------------------------------------
// $Maintainer: Marc Röttig $
// $Authors: Marc Röttig $
// ----------------------------------------------------
#ifndef BALL_DOCKING_COMMON_FLEXDEFINITION_H
#define BALL_DOCKING_COMMON_FLEXDEFINITION_H
#include <BALL/KERNEL/protein.h>
namespace BALL
{
class BALL_EXPORT FlexDefinition
{
public:
enum RotamerLibrary
{
DUNBRACK = 0,
LOVELL
};
static FlexDefinition Rigid();
BALL_CREATE(FlexDefinition)
FlexDefinition();
virtual ~FlexDefinition();
void addFullyFlexibleResidue(Position idx);
vector<Position> getFullyFlexibleResidues() const;
void addRotamerFlexibleResidue(Position idx);
vector<Position> getRotamerFlexibleResidues() const;
private:
vector<Position> fully_flexible_;
vector<Position> rotamer_flexible_;
};
}
#endif /* BALL_DOCKING_COMMON_FLEXDEFINITION_H */
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::FlexDefinition::addRotamerFlexibleResidue
void addRotamerFlexibleResidue(Position idx)
BALL::FlexDefinition::getRotamerFlexibleResidues
vector< Position > getRotamerFlexibleResidues() const
BALL::FlexDefinition::getFullyFlexibleResidues
vector< Position > getFullyFlexibleResidues() const
BALL::FlexDefinition::Rigid
static FlexDefinition Rigid()
BALL::FlexDefinition::addFullyFlexibleResidue
void addFullyFlexibleResidue(Position idx)
BALL::FlexDefinition::FlexDefinition
FlexDefinition()
BALL::FlexDefinition::RotamerLibrary
RotamerLibrary
Definition flexDefinition.h:22
BALL::FlexDefinition::DUNBRACK
@ DUNBRACK
Definition flexDefinition.h:23
BALL::FlexDefinition::LOVELL
@ LOVELL
Definition flexDefinition.h:24
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
BALL
Definition constants.h:13
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
protein.h