BALL  1.4.79
fragmentationalSolvation.h
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1 /* fragmentationalSolvation.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_FRAGMENTATIONALSOLVATION_H
25 #define BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
26 
28 
29 
30 namespace BALL
31 {
33  {
34  public:
36 
37  void update(const AtomPairVector& pair_vector);
38 
39  double updateScore();
40 
41  private:
42  double getDesolvatedFraction(const Atom* it, const HashGrid3<Atom*>* hashgrid);
43 
44  Vector3 getAtomCell(Atom* atom, const HashGrid3<Atom*>* hashgrid);
45  };
46 }
47 
48 #endif // BALL_SCORING_COMPONENTS_FRAGMENTATIONALSOLVATION_H
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
#define BALL_EXPORT
Definition: COMMON/global.h:50
std::vector< std::pair< Atom *, Atom * > > AtomPairVector