BALL 1.5.0
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aromaticRingStacking.h
Go to the documentation of this file.
1// ----------------------------------------------------
2// $Maintainer: Marcel Schumann $
3// $Authors: Slick-development Team, Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
7#define BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
8
14
16
17namespace BALL
18{
20 : public ScoringComponent
21 {
22 public:
34
35 struct Default
36 {
37 static const Size VERBOSITY;
38 static const float F2F_PLANE_DISTANCE_LOWER;
39 static const float F2F_PLANE_DISTANCE_UPPER;
42 static const float F2E_CENTER_DISTANCE_LOWER;
43 static const float F2E_CENTER_DISTANCE_UPPER;
44 static const float SCORING_TOLERANCE;
45 };
46
48
50
52
54
55 void clear();
56
57 virtual bool setup(Options& options);
58
61
62 void update(const vector<std::pair<Atom*, Atom*> >& /*atom_pairs*/);
63
64 virtual double updateScore();
65
66 private:
69 TimeStamp update_time_stamp_;
70
71 std::vector< std::pair<const CHPI::AromaticRing*, const CHPI::AromaticRing*> > possible_interactions_;
72
73 std::vector<CHPI::AromaticRing*> receptor_rings_;
74
75 std::vector<CHPI::AromaticRing*> ligand_rings_;
76
77 float f2f_plane_distance_lower_;
78 float f2f_plane_distance_upper_;
79 float f2f_lateral_displacemant_lower_;
80 float f2f_lateral_displacemant_upper_;
81 float f2e_center_distance_lower_;
82 float f2e_center_distance_upper_;
83
84 //_ The tolerance for judging angles to be "equal"
85 float angle_tolerance_;
86
87 float distance_cutoff_;
88
89 //_ The tolerance area for creating scores instead of simply counted
90 //_ interactions.
91 float scoring_tolerance_;
92
94 bool valid_;
95
98 };
99}
100
101#endif // BALL_SCORING_COMPONENTS_AROMATICRINGSTACKING_H
This processor provides methods for detection and assignment of aromaticity.
virtual double updateScore()
AromaticRingStacking(ScoringFunction &sf)
AromaticRingStacking(const AromaticRingStacking &ars)
virtual bool setup(Options &options)
void update(const vector< std::pair< Atom *, Atom * > > &)
static const String F2F_LATERAL_DISPLACEMENT_UPPER
static const String F2F_LATERAL_DISPLACEMENT_LOWER
#define BALL_EXPORT