BALL  1.5.0
dockProblem.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Jan Fuhrmann, Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
7 #define BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
8 
9 #include <vector>
10 #include <string>
11 
12 #include <BALL/MATHS/vector3.h>
13 #include <BALL/KERNEL/system.h>
14 #include <BALL/KERNEL/molecule.h>
15 #include <BALL/KERNEL/protein.h>
16 #include <BALL/MATHS/vector3.h>
17 
21 
24 
25 #include <BALL/MATHS/matrix44.h>
26 #include <BALL/MATHS/quaternion.h>
27 
28 #ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
30 #endif // BALL_DOCKING_COMMON_CONFORMATIONSET_H
31 
32 namespace BALL
33 {
34 
36  {
37  public:
40  DockProblem();
41 
44  DockProblem(AtomContainer& sys_lig, BALL::ScoringFunction* sf, EvolutionaryDocking* docker, bool post_dock_optimization);
45 
46 
49  virtual ~DockProblem();
50 
51 
52  virtual void setup(AtomContainer& sys_lig);
53 
54 
57  virtual double calculate();
58 
62  void move();
63 
66  bool redraw();
67 
68  AtomContainer* getLigand();
69 
70 
71  void connectTo(GeneticAlgorithm* opt);
72 
73 
74  protected:
75 
77 
79 
81 
84  AtomContainer* ligand_, *draw_ligand_;
85 
88  Vector3 t_origin_, t_extension_;
89 
91 
95 
98  std::vector<Vector3 > ligand_positions_;
99 
103 
104 
105 
108  void restore();
109 
113 
114  bool redraw_;
115 
117 
118  };
119 }
120 
121 #endif /* BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H */
Vector3 binding_pocket_center_
Definition: dockProblem.h:90
std::vector< Vector3 > ligand_positions_
Definition: dockProblem.h:98
RotateBonds * rb_
Definition: dockProblem.h:102
bool post_dock_optimization_
Definition: dockProblem.h:116
QuaternionParameter quaternion_parameter_
Definition: dockProblem.h:80
AtomContainer * ligand_
Definition: dockProblem.h:84
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction * scoring_function_
Definition: dockProblem.h:94
EvolutionaryDocking * docker_
Definition: dockProblem.h:76
Definition: constants.h:12
DoubleParameter double_parameter_
Definition: dockProblem.h:78
#define BALL_DEPRECATED
Definition: COMMON/global.h:64