LOOS  v2.3.2
water-lib.hpp
1 // -------------------------------------------------
2 // Water (density) Library
3 // -------------------------------------------------
4 
5 /*
6  This file is part of LOOS.
7 
8  LOOS (Lightweight Object-Oriented Structure library)
9  Copyright (c) 2009 Tod D. Romo, Alan Grossfield
10  Department of Biochemistry and Biophysics
11  School of Medicine & Dentistry, University of Rochester
12 
13  This package (LOOS) is free software: you can redistribute it and/or modify
14  it under the terms of the GNU General Public License as published by
15  the Free Software Foundation under version 3 of the License.
16 
17  This package is distributed in the hope that it will be useful,
18  but WITHOUT ANY WARRANTY; without even the implied warranty of
19  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20  GNU General Public License for more details.
21 
22  You should have received a copy of the GNU General Public License
23  along with this program. If not, see <http://www.gnu.org/licenses/>.
24 */
25 
26 
27 
28 
29 
30 #if !defined(LOOS_WATER_LIB_HPP)
31 #define LOOS_WATER_LIB_HPP
32 
33 
34 #include <loos.hpp>
35 
36 
37 namespace loos {
38  namespace DensityTools {
39 
41  std::vector<GCoord> getBounds(pTraj& traj, AtomicGroup& group, const std::vector<uint>& frames);
42 
43  };
44 
45 };
46 
47 
48 
49 
50 
51 #endif
std::vector< GCoord > getBounds(pTraj &traj, AtomicGroup &g, const std::vector< uint > &indices)
Get the max bounding box for a group over the trajectory.
Definition: water-lib.cpp:35
Namespace for most things not already encapsulated within a class.