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
14namespace 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
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
Definition: constants.h:13
static const double POL_ES_THRESHOLD
Definition: polarity.h:23
Polarity(ScoringFunction &sf)
Polarity(const Polarity &bp)
void setupLigand()
static const double LIP_ES_THRESHOLD
Definition: polarity.h:24
void update(const vector< std::pair< Atom *, Atom * > > &)
double updateScore()
virtual ~Polarity()
#define BALL_EXPORT
Definition: COMMON/global.h:50