BALL  1.4.79
rescoring1D.h
Go to the documentation of this file.
1 /* rescoring1D.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_RESCORING1D_H
25 #define BALL_SCORING_FUNCTIONS_RESCORING1D_H
26 
28 
29 namespace BALL
30 {
32  {
33  public:
34  Rescoring1D(AtomContainer& receptor, AtomContainer& reference_ligand, Options& options, String free_energy_label, ScoringFunction* sf);
35 
36  protected:
37  void setup_();
38  const Protein* protein_;
39  void generateScoreContributions_(vector<vector<double> >* matrix, vector<double>* v);
40  };
41 }
42 
43 #endif
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
const Protein * protein_
Definition: rescoring1D.h:38
#define BALL_EXPORT
Definition: COMMON/global.h:50