BALL  1.5.0
aromaticRingStacking.h
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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 
13 #include <BALL/DATATYPE/options.h>
14 
16 
17 namespace BALL
18 {
20  : public ScoringComponent
21  {
22  public:
23  struct Option
24  {
25  static const String VERBOSITY;
32  static const String SCORING_TOLERANCE;
33  };
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;
40  static const float F2F_LATERAL_DISPLACEMENT_LOWER;
41  static const float F2F_LATERAL_DISPLACEMENT_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 
60  void setupLigand();
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
BALL::Options
Definition: options.h:46
BALL::AromaticRingStacking::Option::F2F_LATERAL_DISPLACEMENT_LOWER
static const String F2F_LATERAL_DISPLACEMENT_LOWER
Definition: aromaticRingStacking.h:28
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::ScoringFunction
Definition: scoringFunction.h:28
BALL::AromaticRingStacking::Default::F2E_CENTER_DISTANCE_UPPER
static const float F2E_CENTER_DISTANCE_UPPER
Definition: aromaticRingStacking.h:43
BALL::AromaticRingStacking::Option::F2F_LATERAL_DISPLACEMENT_UPPER
static const String F2F_LATERAL_DISPLACEMENT_UPPER
Definition: aromaticRingStacking.h:29
BALL::AromaticRingStacking::Default::VERBOSITY
static const Size VERBOSITY
Definition: aromaticRingStacking.h:37
BALL::AromaticRingStacking::Option
Definition: aromaticRingStacking.h:23
CHPI.h
BALL::AromaticRingStacking::Option::F2E_CENTER_DISTANCE_LOWER
static const String F2E_CENTER_DISTANCE_LOWER
Definition: aromaticRingStacking.h:30
BALL_SIZE_TYPE
BALL::AromaticRingStacking::Default::SCORING_TOLERANCE
static const float SCORING_TOLERANCE
Definition: aromaticRingStacking.h:44
ringPerceptionProcessor.h
BALL::AromaticRingStacking::Option::F2F_PLANE_DISTANCE_UPPER
static const String F2F_PLANE_DISTANCE_UPPER
Definition: aromaticRingStacking.h:27
BALL::AromaticityProcessor
This processor provides methods for detection and assignment of aromaticity.
Definition: aromaticityProcessor.h:28
BALL::AromaticRingStacking::Default::F2F_LATERAL_DISPLACEMENT_UPPER
static const float F2F_LATERAL_DISPLACEMENT_UPPER
Definition: aromaticRingStacking.h:41
BALL::AromaticRingStacking
Definition: aromaticRingStacking.h:19
BALL::AromaticRingStacking::Default::F2F_PLANE_DISTANCE_UPPER
static const float F2F_PLANE_DISTANCE_UPPER
Definition: aromaticRingStacking.h:39
BALL
Definition: constants.h:12
BALL::AromaticRingStacking::Default::F2E_CENTER_DISTANCE_LOWER
static const float F2E_CENTER_DISTANCE_LOWER
Definition: aromaticRingStacking.h:42
BALL::String
Definition: string.h:56
scoringComponent.h
options.h
BALL::AromaticRingStacking::Default::F2F_LATERAL_DISPLACEMENT_LOWER
static const float F2F_LATERAL_DISPLACEMENT_LOWER
Definition: aromaticRingStacking.h:40
BALL::AromaticRingStacking::Default::F2F_PLANE_DISTANCE_LOWER
static const float F2F_PLANE_DISTANCE_LOWER
Definition: aromaticRingStacking.h:38
BALL::ScoringComponent
Definition: scoringComponent.h:20
BALL::TimeStamp
Definition: timeStamp.h:171
scoringFunction.h
BALL::AromaticRingStacking::Option::SCORING_TOLERANCE
static const String SCORING_TOLERANCE
Definition: aromaticRingStacking.h:32
aromaticityProcessor.h
BALL::RingPerceptionProcessor
Definition: ringPerceptionProcessor.h:36
BALL::AromaticRingStacking::Default
Definition: aromaticRingStacking.h:35
BALL::AromaticRingStacking::Option::F2F_PLANE_DISTANCE_LOWER
static const String F2F_PLANE_DISTANCE_LOWER
Definition: aromaticRingStacking.h:26
BALL::AromaticRingStacking::Option::VERBOSITY
static const String VERBOSITY
Definition: aromaticRingStacking.h:25
BALL::AromaticRingStacking::Option::F2E_CENTER_DISTANCE_UPPER
static const String F2E_CENTER_DISTANCE_UPPER
Definition: aromaticRingStacking.h:31