2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2010,2011,2012,2013,2014,2015, 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.
37 * Implements classes in analysissettings.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
44 #include "analysissettings.h"
46 #include "gromacs/fileio/trxio.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/topology/topology.h"
49 #include "gromacs/utility/arrayref.h"
50 #include "gromacs/utility/exceptions.h"
51 #include "gromacs/utility/smalloc.h"
52 #include "gromacs/utility/stringutil.h"
54 #include "analysissettings-impl.h"
60 /********************************************************************
61 * TrajectoryAnalysisSettings
64 TrajectoryAnalysisSettings::TrajectoryAnalysisSettings()
67 impl_->frflags |= TRX_NEED_X;
71 TrajectoryAnalysisSettings::~TrajectoryAnalysisSettings()
76 const TimeUnitManager &
77 TrajectoryAnalysisSettings::timeUnitManager() const
79 return impl_->timeUnitManager;
83 const AnalysisDataPlotSettings &
84 TrajectoryAnalysisSettings::plotSettings() const
86 return impl_->plotSettings;
91 TrajectoryAnalysisSettings::flags() const
98 TrajectoryAnalysisSettings::hasFlag(unsigned long flag) const
100 return impl_->flags & flag;
105 TrajectoryAnalysisSettings::hasPBC() const
112 TrajectoryAnalysisSettings::hasRmPBC() const
114 return impl_->bRmPBC;
119 TrajectoryAnalysisSettings::frflags() const
121 return impl_->frflags;
126 TrajectoryAnalysisSettings::setFlags(unsigned long flags)
128 impl_->flags = flags;
133 TrajectoryAnalysisSettings::setFlag(unsigned long flag, bool bSet)
137 impl_->flags |= flag;
141 impl_->flags &= ~flag;
147 TrajectoryAnalysisSettings::setPBC(bool bPBC)
154 TrajectoryAnalysisSettings::setRmPBC(bool bRmPBC)
156 impl_->bRmPBC = bRmPBC;
161 TrajectoryAnalysisSettings::setFrameFlags(int frflags)
163 impl_->frflags = frflags;
167 TrajectoryAnalysisSettings::helpText() const
169 return impl_->helpText_;
173 TrajectoryAnalysisSettings::setHelpText(const ConstArrayRef<const char *> &help)
175 impl_->helpText_ = joinStrings(help, "\n");
179 /********************************************************************
180 * TopologyInformation
183 TopologyInformation::TopologyInformation()
184 : top_(NULL), bTop_(false), xtop_(NULL), ePBC_(-1)
190 TopologyInformation::~TopologyInformation()
194 free_t_atoms(&top_->atoms, TRUE);
203 TopologyInformation::getTopologyConf(rvec **x, matrix box) const
207 copy_mat(const_cast<rvec *>(boxtop_), box);
214 GMX_THROW(APIError("Topology coordinates requested without setting efUseTopX"));