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 */
BALL::QuaternionParameter
Definition: parameter.h:73
BALL::DockProblem::docker_
EvolutionaryDocking * docker_
Definition: dockProblem.h:76
geneticAlgorithm.h
BALL::Options
Definition: options.h:46
BALL::DockProblem::rb_
RotateBonds * rb_
Definition: dockProblem.h:102
BALL::RotateBonds
Definition: rotateBonds.h:22
conformationSet.h
evolutionaryDocking.h
BALL::DoubleParameter
Definition: parameter.h:47
BALL::DockProblem::double_parameter_
DoubleParameter double_parameter_
Definition: dockProblem.h:78
BALL::AtomContainer
Definition: atomContainer.h:29
BALL::DockProblem::t_origin_
Vector3 t_origin_
Definition: dockProblem.h:88
vector3.h
BALL_DEPRECATED
#define BALL_DEPRECATED
Definition: COMMON/global.h:64
BALL
Definition: constants.h:12
quaternion.h
BALL::DockProblem::opt_
Options opt_
Definition: dockProblem.h:112
BALL::EvolutionaryDocking
Definition: evolutionaryDocking.h:34
BALL::DockProblem::post_dock_optimization_
bool post_dock_optimization_
Definition: dockProblem.h:116
protein.h
BALL::DockProblem::quaternion_parameter_
QuaternionParameter quaternion_parameter_
Definition: dockProblem.h:80
BALL::DockProblem::ligand_
AtomContainer * ligand_
Definition: dockProblem.h:84
BALL::TVector3< float >
BALL::DockProblem
Definition: dockProblem.h:35
rotateBonds.h
scoringFunction.h
matrix44.h
BALL::GeneticAlgorithm
Definition: geneticAlgorithm.h:23
BALL::DockProblem::scoring_function_
BALL::ScoringFunction * scoring_function_
Definition: dockProblem.h:94
BALL::DockProblem::ligand_positions_
std::vector< Vector3 > ligand_positions_
Definition: dockProblem.h:98
BALL::DockProblem::redraw_
bool redraw_
Definition: dockProblem.h:114
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
system.h
BALL::DockProblem::binding_pocket_center_
Vector3 binding_pocket_center_
Definition: dockProblem.h:90
parameter.h
molecule.h
BALL::ScoringFunction
Definition: scoringFunction.h:28