LOOS 4.1.0
The Lightweight Object Oriented Structural analysis library/toolkit
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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
37namespace 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.
Definition version.cpp:3