2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2014,2015, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 class TrajectoryAnalysisSettings {
38 #include <gromacs/trajectoryanalysis/analysissettings.h>
50 TrajectoryAnalysisSettings();
52 const TimeUnitManager& timeUnitManager() const;
54 const AnalysisDataPlotSettings& plotSettings() const;
56 unsigned long flags() const;
57 bool hasFlag(unsigned long flag) const;
59 bool hasRmPBC() const;
61 void setFlags(unsigned long flags);
62 void setFlag(unsigned long flag, bool bSet = true);
63 void setPBC(bool bPBC);
64 void setRmPBC(bool bRmPBC);
65 void setFrameFlags(int frflags);
66 void setHelpText(const char *helpText);
68 const char *const helpText[] = {a0};
69 sipCpp->setHelpText(helpText);
72 TrajectoryAnalysisSettings(const TrajectoryAnalysisSettings &other);
75 class TopologyInformation {
77 #include <gromacs/trajectoryanalysis/analysissettings.h>
81 bool hasTopology() const;
82 bool hasFullTopology() const;
83 t_topology* topology() const;
85 TopologyInformation(const TopologyInformation &other);
86 ~TopologyInformation();