LOOS  v2.3.2
HBondDetector.hpp
1 /*
2  This file is part of LOOS.
3 
4  LOOS (Lightweight Object-Oriented Structure library)
5  Copyright (c) 2008, Tod D. Romo, Alan Grossfield
6  Department of Biochemistry and Biophysics
7  School of Medicine & Dentistry, University of Rochester
8 
9  This package (LOOS) is free software: you can redistribute it and/or modify
10  it under the terms of the GNU General Public License as published by
11  the Free Software Foundation under version 3 of the License.
12 
13  This package is distributed in the hope that it will be useful,
14  but WITHOUT ANY WARRANTY; without even the implied warranty of
15  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
16  GNU General Public License for more details.
17 
18  You should have received a copy of the GNU General Public License
19  along with this program. If not, see <http://www.gnu.org/licenses/>.
20 */
21 
22 #if !defined(LOOS_HBONDDETECTOR_HPP)
23 #define LOOS_HBONDDETECTOR_HPP
24 
25 #include <loos_defs.hpp>
26 #include <Coord.hpp>
27 #include <AtomicGroup.hpp>
28 #include <PeriodicBox.hpp>
29 
30 namespace loos {
31 
33 
47  class HBondDetector {
48  public:
49 
50  HBondDetector(const double distance, const double angle,
51  const AtomicGroup &group);
52 
53  HBondDetector(const AtomicGroup &group);
54 
55  HBondDetector();
56 
58 
67  bool hBonded(const pAtom donor, const pAtom hydrogen,
68  const pAtom acceptor);
69 
70  private:
72  double cutoff_dist2;
73  double cutoff_cos;
74 
75 
76 
77  };
78 }
79 
80 #endif
81 
This class manages a shared Periodicbox.
Definition: PeriodicBox.hpp:81
bool hBonded(const pAtom donor, const pAtom hydrogen, const pAtom acceptor)
Method to test if this triple of atoms forms an h-bond.
Class for handling groups of Atoms (pAtoms, actually)
Definition: AtomicGroup.hpp:87
Namespace for most things not already encapsulated within a class.
Class for detecting hydrogen bonds.