BALL  1.5.0
fresnoTypes.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Slick-development Team, Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_COMPONENTS_FRESNOTYPES_H
7 #define BALL_SCORING_COMPONENTS_FRESNOTYPES_H
8 
10 #include <BALL/KERNEL/system.h>
11 
12 
13 namespace BALL
14 {
16  {
17  public:
21  {
25 
28  ASSIGNMENT__FRESNO
29  };
30 
34  {
38 
48 
57 
66 
77 
81 
99 
102  METAL
103  };
104 
106  virtual ~FresnoTypes() {}
107 
108  virtual bool setup();
109 
111 
112  private:
113  AtomContainer* container_;
114 
115  //_ The hash map containing the mapping of atom pointers to atom types
116  HashMap<const Atom*, Size> type_map_;
117  };
118 }
119 
120 
121 #endif // BALL_SCORING_COMPONENTS_FRESNOTYPES_H
BALL::FresnoTypes::~FresnoTypes
virtual ~FresnoTypes()
Definition: fresnoTypes.h:106
BALL::FresnoTypes::setup
virtual bool setup()
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::FresnoTypes::HBOND_DONOR
@ HBOND_DONOR
Definition: fresnoTypes.h:56
BALL::FresnoTypes::FresnoType
FresnoType
Definition: fresnoTypes.h:34
BALL::FresnoTypes::POLAR
@ POLAR
Definition: fresnoTypes.h:98
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition: hashMap.h:74
BALL::AtomContainer
Definition: atomContainer.h:32
BALL::FresnoTypes::TypeAssignment
TypeAssignment
Definition: fresnoTypes.h:21
BALL
Definition: constants.h:13
BALL::FresnoTypes::getTypeMap
const HashMap< const Atom *, Size > * getTypeMap() const
BALL::FresnoTypes::FresnoTypes
FresnoTypes(AtomContainer *system)
scoringComponent.h
BALL::FresnoTypes::ASSIGNMENT__ELDRIDGE
@ ASSIGNMENT__ELDRIDGE
Definition: fresnoTypes.h:24
BALL::FresnoTypes::HBOND_ACCEPTOR
@ HBOND_ACCEPTOR
Definition: fresnoTypes.h:76
system.h
BALL::FresnoTypes::HBOND_ACCEPTOR_DONOR
@ HBOND_ACCEPTOR_DONOR
Definition: fresnoTypes.h:65
BALL::FresnoTypes::UNKNOWN
@ UNKNOWN
Definition: fresnoTypes.h:37
BALL::FresnoTypes::HBOND_HYDROGEN
@ HBOND_HYDROGEN
Definition: fresnoTypes.h:80
BALL::FresnoTypes
Definition: fresnoTypes.h:16
BALL::FresnoTypes::LIPOPHILIC
@ LIPOPHILIC
Definition: fresnoTypes.h:47