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receptor.h
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// ----------------------------------------------------
// $Maintainer: Marc Röttig $
// $Authors: Marc Röttig $
// ----------------------------------------------------
#ifndef BALL_DOCKING_COMMON_RECEPTOR_H
#define BALL_DOCKING_COMMON_RECEPTOR_H
#include <BALL/KERNEL/protein.h>
#include <BALL/KERNEL/PDBAtom.h>
#include <BALL/DATATYPE/hashSet.h>
#include <BALL/DOCKING/COMMON/conformation.h>
#include <BALL/DOCKING/COMMON/flexibleMolecule.h>
#include <BALL/DOCKING/COMMON/flexDefinition.h>
namespace BALL
{
class BALL_EXPORT Receptor : public FlexibleMolecule
{
public:
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);
protected:
vector<FlexDefinition> flexinfo_;
};
}
#endif /* BALL_DOCKING_COMMON_RECEPTOR_H */
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
PDBAtom.h
BALL::Conformation
Definition conformation.h:25
BALL::FlexDefinition
Definition flexDefinition.h:18
BALL::FlexibleMolecule::FlexibleMolecule
FlexibleMolecule(Molecule *mol)
BALL::Protein
Definition protein.h:30
BALL::Receptor::Receptor
Receptor(Protein *p)
BALL::Receptor::addConformation
void addConformation(Conformation *conf)
BALL::Receptor::getFlexDefinition
FlexDefinition getFlexDefinition(Position i)
BALL::Receptor::setFlexDefinition
void setFlexDefinition(Position i, FlexDefinition &fd)
BALL::Receptor::Receptor
Receptor()
BALL::Receptor::addFlexConformation
void addFlexConformation(Conformation *conf, FlexDefinition &fd)
BALL::Receptor::getFlexDefinitions
vector< FlexDefinition > getFlexDefinitions()
BALL::Receptor::~Receptor
virtual ~Receptor()
BALL::Receptor::flexinfo_
vector< FlexDefinition > flexinfo_
Definition receptor.h:44
conformation.h
flexDefinition.h
flexibleMolecule.h
hashSet.h
BALL
Definition constants.h:13
BALL::Position
BALL_SIZE_TYPE Position
Definition COMMON/global.h:140
protein.h