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PB.h
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1 /* PB.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 
26 
27 #ifndef BALL_SCORING_COMPONENTS_PB_H
28 #define BALL_SCORING_COMPONENTS_PB_H
29 
30 namespace BALL
31 {
34  {
35  public :
36  PB(ScoringFunction& sf);
37 
38  ~PB();
39 
40  void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
41 
42  double updateScore();
43 
44  void setupLigand();
45 
46  protected:
48 
52  };
53 }
54 
55 #endif // BALL_SCORING_COMPONENTS_PB_H
System receptor_atoms_
Definition: PB.h:49
FDPB * pb_solver_
Definition: PB.h:47
System complex_atoms_
Definition: PB.h:51
Definition: PB.h:33
System ligand_atoms_
Definition: PB.h:50
#define BALL_EXPORT
Definition: COMMON/global.h:50