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vanDerWaals.h
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1 /* vdW.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_VANDERWAALS_H
25 #define BALL_SCORING_COMPONENTS_VANDERWAALS_H
26 
28 
29 
30 namespace BALL
31 {
32  class Electrostatic;
33 
35  {
36  public :
37  VanDerWaals(Options& options, ForceFieldParameters& forcefield_parameters);
38 
40 
41  ~VanDerWaals();
42 
43  void update(const vector<std::pair<Atom*, Atom*> >& pair_vector);
44 
45  double updateScore();
46 
47  AmberNonBonded* getAmberNonBonded();
48 
49  private:
50  bool do_calculations_;
51 
52  AmberNonBonded* amber_nb_;
53  };
54 }
55 
56 
57 #endif // BALL_SCORING_COMPONENTS_VANDERWAALS_H
#define BALL_EXPORT
Definition: COMMON/global.h:50