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rescoring3D.h
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1 /* rescoring3D.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_FUNCTIONS_RESCORING3D_H
25 #define BALL_SCORING_FUNCTIONS_RESCORING3D_H
26 
29 
30 
31 namespace BALL
32 {
34  {
35  public:
36 
37  Rescoring3D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
38 
39  std::list<std::pair<String, RegularData3D*> > generateRegularData3DGrids();
40 
41 
42  protected:
43 
44  void setup_();
45 
46  void generateScoreContributions_(Molecule* mol, std::vector<std::vector<double> >* matrix, std::vector<double>* v);
47 
49  virtual void generateAtomScoreContributions_(const Atom* atom, std::vector<double>& contributions);
50 
54  double resolution_;
56 
58  std::vector<String> reg3D_grid_names_;
59 
60  };
61 }
62 #endif
std::vector< String > reg3D_grid_names_
Definition: rescoring3D.h:58
#define BALL_EXPORT
Definition: COMMON/global.h:50