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fresnoTypes.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Slick-development Team, Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_SCORING_COMPONENTS_FRESNOTYPES_H
#define BALL_SCORING_COMPONENTS_FRESNOTYPES_H
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/KERNEL/system.h>
namespace BALL
{
class BALL_EXPORT FresnoTypes
{
public:
enum TypeAssignment
{
ASSIGNMENT__ELDRIDGE,
ASSIGNMENT__FRESNO
};
enum FresnoType
{
UNKNOWN,
LIPOPHILIC,
HBOND_DONOR,
HBOND_ACCEPTOR_DONOR,
HBOND_ACCEPTOR,
HBOND_HYDROGEN,
POLAR,
METAL
};
FresnoTypes(AtomContainer* system);
virtual ~FresnoTypes() {}
virtual bool setup();
const HashMap<const Atom*, Size>* getTypeMap() const;
private:
AtomContainer* container_;
//_ The hash map containing the mapping of atom pointers to atom types
HashMap<const Atom*, Size> type_map_;
};
}
#endif // BALL_SCORING_COMPONENTS_FRESNOTYPES_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
system.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::FresnoTypes::getTypeMap
const HashMap< const Atom *, Size > * getTypeMap() const
BALL::FresnoTypes::FresnoType
FresnoType
Definition fresnoTypes.h:34
BALL::FresnoTypes::HBOND_HYDROGEN
@ HBOND_HYDROGEN
Definition fresnoTypes.h:80
BALL::FresnoTypes::HBOND_ACCEPTOR
@ HBOND_ACCEPTOR
Definition fresnoTypes.h:76
BALL::FresnoTypes::HBOND_ACCEPTOR_DONOR
@ HBOND_ACCEPTOR_DONOR
Definition fresnoTypes.h:65
BALL::FresnoTypes::UNKNOWN
@ UNKNOWN
Definition fresnoTypes.h:37
BALL::FresnoTypes::LIPOPHILIC
@ LIPOPHILIC
Definition fresnoTypes.h:47
BALL::FresnoTypes::METAL
@ METAL
Definition fresnoTypes.h:102
BALL::FresnoTypes::POLAR
@ POLAR
Definition fresnoTypes.h:98
BALL::FresnoTypes::HBOND_DONOR
@ HBOND_DONOR
Definition fresnoTypes.h:56
BALL::FresnoTypes::FresnoTypes
FresnoTypes(AtomContainer *system)
BALL::FresnoTypes::setup
virtual bool setup()
BALL::FresnoTypes::TypeAssignment
TypeAssignment
Definition fresnoTypes.h:21
BALL::FresnoTypes::ASSIGNMENT__FRESNO
@ ASSIGNMENT__FRESNO
Definition fresnoTypes.h:28
BALL::FresnoTypes::ASSIGNMENT__ELDRIDGE
@ ASSIGNMENT__ELDRIDGE
Definition fresnoTypes.h:24
BALL::FresnoTypes::~FresnoTypes
virtual ~FresnoTypes()
Definition fresnoTypes.h:106
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
BALL
Definition constants.h:13
scoringComponent.h