BALL  1.4.79
gridedPLP.h
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1 /* gridedPLP.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_GRIDEDPLP_H
25 #define BALL_SCORING_FUNCTIONS_GRIDEDPLP_H
26 
29 
30 namespace BALL
31 {
34  {
35  public:
36  GridedPLP(AtomContainer& receptor, AtomContainer& ligand, Options& options);
37 
38  GridedPLP(AtomContainer& receptor, Vector3& hashgrid_origin, Options& options);
39 
40  void setLigand(AtomContainer* sys);
41 
42  protected:
43  AtomTypes& getAtomTypes();
44 
45  void setup();
46 
47  void setAtomType(Atom* atom, const String& type_name);
48 
49  double getES();
50 
52  };
53 }
54 
55 #endif // BALL_SCORING_FUNCTIONS_GRIDEDPLP_H
AtomTypes atom_types_
Definition: gridedPLP.h:51
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
#define BALL_EXPORT
Definition: COMMON/global.h:50