BALL  1.5.0
rotateBonds.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Jan Fuhrmann, Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_DOCKING_GENETICDOCK_ROTATEBONDS_H
7 #define BALL_DOCKING_GENETICDOCK_ROTATEBONDS_H
8 
9 #include <BALL/KERNEL/system.h>
10 #include <BALL/KERNEL/atom.h>
11 #include <BALL/DATATYPE/hashSet.h>
12 #include <BALL/KERNEL/protein.h>
14 
15 #include <vector>
16 
17 
18 namespace BALL
19 {
20  class RotateBond;
21 
23  {
24  public:
25 
26  RotateBonds(const vector<Bond*>* rotatable_bonds);
27 
31 
34  RotateBonds& operator= (const RotateBonds& rb);
35 
39 
42  void rotate(std::vector<double> vec);
43 
46  int numberBonds();
47 
48  private:
49 
52  std::vector<RotateBond*> bonds_;
53 
54  };
55 }
56 
57 #endif /* BALL_DOCKING_GENETICDOCK_ROTATEBONDS_H */
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::RotateBonds::RotateBonds
RotateBonds(const vector< Bond * > *rotatable_bonds)
BALL::RotateBonds
Definition: rotateBonds.h:23
BALL
Definition: constants.h:13
BALL::RotateBonds::RotateBonds
RotateBonds(const RotateBonds &rb)
protein.h
BALL::RotateBonds::~RotateBonds
~RotateBonds()
atom.h
hashSet.h
system.h
staticLigandFragment.h
BALL::RotateBonds::rotate
void rotate(std::vector< double > vec)
BALL_DEPRECATED
#define BALL_DEPRECATED
Definition: COMMON/global.h:64
BALL::RotateBonds::numberBonds
int numberBonds()