BALL  1.4.2
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aromaticRingStacking.h
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1 // $id$
2 
3 // THIS IS PRELIMINARY AND UNTESTED CODE! Use at your own risk.
4 
5 #ifndef BALL_SCORING_COMPONENTS_AROMATIC_RING_STACKING_H
6 #define BALL_SCORING_COMPONENTS_AROMATIC_RING_STACKING_H
7 
8 #include <BALL/SCORING/COMMON/scoringComponent.h>
9 #include <BALL/SCORING/COMMON/scoringFunction.h>
10 #include <BALL/DATATYPE/options.h>
11 
12 #include <BALL/SCORING/COMPONENTS/CHPI.h>
13 
14 namespace BALL
15 {
16 
20  class AromaticRingStacking
21  : public ScoringComponent
22  {
23 
24  public:
25 
26  struct Option
27  {
28  static const String VERBOSITY;
29 
30  static const String F2F_PLANE_DISTANCE_LOWER;
31  static const String F2F_PLANE_DISTANCE_UPPER;
32  static const String F2F_LATERAL_DISPLACEMENT_LOWER;
33  static const String F2F_LATERAL_DISPLACEMENT_UPPER;
34 
35  static const String F2E_CENTER_DISTANCE_LOWER;
36  static const String F2E_CENTER_DISTANCE_UPPER;
37 
38  static const String SCORING_TOLERANCE;
39  };
40 
41  struct Default
42  {
43  static const Size VERBOSITY;
44 
45  static const float F2F_PLANE_DISTANCE_LOWER;
46  static const float F2F_PLANE_DISTANCE_UPPER;
47  static const float F2F_LATERAL_DISPLACEMENT_LOWER;
48  static const float F2F_LATERAL_DISPLACEMENT_UPPER;
49 
50  static const float F2E_CENTER_DISTANCE_LOWER;
51  static const float F2E_CENTER_DISTANCE_UPPER;
52 
53  static const float SCORING_TOLERANCE;
54  };
55 
56 
57  AromaticRingStacking()
58  ;
59 
60  AromaticRingStacking(ScoringFunction& sf)
61  ;
62 
63  AromaticRingStacking(const AromaticRingStacking& ars)
64  ;
65 
66  ~AromaticRingStacking()
67  ;
68 
69  virtual bool setup()
70  ;
71 
72  virtual double calculateScore()
73  ;
74 
75  private:
76 
77  std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > possible_interactions_;
78 
79  std::vector<CHPI::AromaticRing> receptor_rings_;
80 
81  std::vector<CHPI::AromaticRing> ligand_rings_;
82 
83  float f2f_plane_distance_lower_;
84  float f2f_plane_distance_upper_;
85  float f2f_lateral_displacemant_lower_;
86  float f2f_lateral_displacemant_upper_;
87 
88  float f2e_center_distance_lower_;
89  float f2e_center_distance_upper_;
90 
91  //_ The tolerance for judging angles to be "equal"
92  float angle_tolerance_;
93 
94  //_ The tolerance area for creating scores instead of simply counted
95  //_ interactions.
96  float scoring_tolerance_;
97 
98  };
99 
100 }
101 
102 
103 #endif // BALL_MOLMEC_SLICK_SLICK_AROMATIC_RING_STACKING_H
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