BALL  1.4.79
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SCORING/COMPONENTS/solvation.h
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1 /* solvation.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_SOLVATION_H
25 #define BALL_SCORING_COMPONENTS_SOLVATION_H
26 
28 #include <map>
29 
30 
31 namespace BALL
32 {
34  {
35  public:
37 
38  virtual void update(const AtomPairVector& pair_vector);
39 
40  virtual double updateScore();
41 
42  private:
43  AtomPairVector pair_vector_;
44 
45  protected:
46  std::map<String, double> solvation_parameters;
47  std::map<String, double> solvation_volumes;
48  };
49 }
50 
51 #endif // BALL_SCORING_COMPONENTS_SOLVATION_H
std::map< String, double > solvation_volumes
std::map< String, double > solvation_parameters
#define BALL_EXPORT
Definition: COMMON/global.h:50
std::vector< std::pair< Atom *, Atom * > > AtomPairVector