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>
15#include <BALL/KERNEL/protein.h>
16#include <BALL/MATHS/vector3.h>
17
21
24
25#include <BALL/MATHS/matrix44.h>
27
28#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
30#endif // BALL_DOCKING_COMMON_CONFORMATIONSET_H
31
32namespace BALL
33{
34
36 {
37 public:
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
69
70
72
73
74 protected:
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98 std::vector<Vector3 > ligand_positions_;
99
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105
108 void restore();
109
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117
118 };
119}
120
121#endif /* BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H */
Definition: constants.h:13
bool post_dock_optimization_
Definition: dockProblem.h:116
AtomContainer * getLigand()
RotateBonds * rb_
Definition: dockProblem.h:102
DoubleParameter double_parameter_
Definition: dockProblem.h:78
Vector3 binding_pocket_center_
Definition: dockProblem.h:90
virtual void setup(AtomContainer &sys_lig)
virtual ~DockProblem()
DockProblem(AtomContainer &sys_lig, BALL::ScoringFunction *sf, EvolutionaryDocking *docker, bool post_dock_optimization)
BALL::ScoringFunction * scoring_function_
Definition: dockProblem.h:94
std::vector< Vector3 > ligand_positions_
Definition: dockProblem.h:98
QuaternionParameter quaternion_parameter_
Definition: dockProblem.h:80
virtual double calculate()
Vector3 t_extension_
Definition: dockProblem.h:88
AtomContainer * draw_ligand_
Definition: dockProblem.h:84
EvolutionaryDocking * docker_
Definition: dockProblem.h:76
void connectTo(GeneticAlgorithm *opt)
#define BALL_DEPRECATED
Definition: COMMON/global.h:64
#define BALL_EXPORT
Definition: COMMON/global.h:50