BALL  1.5.0
polarity.h
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1 // ----------------------------------------------------
2 // $Maintainer: Marcel Schumann $
3 // $Authors: Marcel Schumann $
4 // ----------------------------------------------------
5 
6 #ifndef BALL_SCORING_COMPONENTS_POLARITY_H
7 #define BALL_SCORING_COMPONENTS_POLARITY_H
8 
12 
13 
14 namespace BALL
15 {
20  : public ScoringComponent
21  {
22  public:
23  static const double POL_ES_THRESHOLD;
24  static const double LIP_ES_THRESHOLD;
25 
29 
33 
36  Polarity(const Polarity& bp);
37 
40  virtual ~Polarity();
41 
43 
46 
49  const Polarity& operator = (const Polarity& bp);
50 
53  void clear();
54 
55 
57 
60 
63  bool setup();
64 
65  void setupLigand();
66 
68 
71 
74  double updateScore();
75 
76  void update(const vector<std::pair<Atom*, Atom*> >& /* pair_vector */);
77 
79 
80  private:
81 
82  Size getType_(const Atom* atom);
83 
84  bool isPolar_(const Atom* atom);
85 
86  bool isLipophilic_(const Atom* atom);
87 
88  bool isBackboneAtom_(const Atom* atom);
89 
90  FresnoTypes* receptor_fresno_types_;
91  FresnoTypes* ligand_fresno_types_;
92  };
93 } // namespace BALL
94 
95 #endif // BALL_SCORING_COMPONENTS_POLARITY_H
fresnoTypes.h
BALL::Atom
Definition: atom.h:87
BALL
Definition: constants.h:12
scoringComponent.h
BALL_SIZE_TYPE
BALL::ScoringComponent
Definition: scoringComponent.h:20
BALL::Polarity::LIP_ES_THRESHOLD
static const double LIP_ES_THRESHOLD
Definition: polarity.h:24
scoringFunction.h
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::Polarity
Definition: polarity.h:19
BALL::FresnoTypes
Definition: fresnoTypes.h:15
BALL::Polarity::POL_ES_THRESHOLD
static const double POL_ES_THRESHOLD
Definition: polarity.h:23
BALL::ScoringFunction
Definition: scoringFunction.h:28