BALL  1.4.79
polarity.h
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1 /* polarity.h
2 *
3 * Copyright (C) 2011 Marcel Schumann
4 *
5 * This program free software; you can redistribute it and/or modify
6 * it under the terms of the GNU General Public License as published by
7 * the Free Software Foundation; either version 3 of the License, or (at
8 * your option) any later version.
9 *
10 * This program is distributed in the hope that it will be useful, but
11 * WITHOUT ANY WARRANTY; without even the implied warranty of
12 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
13 * General Public License for more details.
14 *
15 * You should have received a copy of the GNU General Public License
16 * along with this program; if not, see <http://www.gnu.org/licenses/>.
17 */
18 
19 // ----------------------------------------------------
20 // $Maintainer: Marcel Schumann $
21 // $Authors: Marcel Schumann $
22 // ----------------------------------------------------
23 
24 #ifndef BALL_SCORING_COMPONENTS_POLARITY_H
25 #define BALL_SCORING_COMPONENTS_POLARITY_H
26 
30 
31 
32 namespace BALL
33 {
38  : public ScoringComponent
39  {
40  public:
41  static const double POL_ES_THRESHOLD;
42  static const double LIP_ES_THRESHOLD;
43 
47 
51 
54  Polarity(const Polarity& bp);
55 
58  virtual ~Polarity();
59 
61 
64 
67  const Polarity& operator = (const Polarity& bp);
68 
71  void clear();
72 
73 
75 
78 
81  bool setup();
82 
83  void setupLigand();
84 
86 
89 
92  double updateScore();
93 
94  void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
95 
97 
98  private:
99 
100  Size getType_(const Atom* atom);
101 
102  bool isPolar_(const Atom* atom);
103 
104  bool isLipophilic_(const Atom* atom);
105 
106  bool isBackboneAtom_(const Atom* atom);
107 
108  FresnoTypes* receptor_fresno_types_;
109  FresnoTypes* ligand_fresno_types_;
110  };
111 } // namespace BALL
112 
113 #endif // BALL_SCORING_COMPONENTS_POLARITY_H
static const double POL_ES_THRESHOLD
Definition: polarity.h:41
static const double LIP_ES_THRESHOLD
Definition: polarity.h:42
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
#define BALL_EXPORT
Definition: COMMON/global.h:50