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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/exceptions.h"
50 #include "gromacs/utility/smalloc.h"
52 #include "analysissettings-impl.h"
58 /********************************************************************
59 * TrajectoryAnalysisSettings
62 TrajectoryAnalysisSettings::TrajectoryAnalysisSettings()
65 impl_->frflags |= TRX_NEED_X;
69 TrajectoryAnalysisSettings::~TrajectoryAnalysisSettings()
74 const TimeUnitManager &
75 TrajectoryAnalysisSettings::timeUnitManager() const
77 return impl_->timeUnitManager;
81 const AnalysisDataPlotSettings &
82 TrajectoryAnalysisSettings::plotSettings() const
84 return impl_->plotSettings;
89 TrajectoryAnalysisSettings::flags() const
96 TrajectoryAnalysisSettings::hasFlag(unsigned long flag) const
98 return impl_->flags & flag;
103 TrajectoryAnalysisSettings::hasPBC() const
110 TrajectoryAnalysisSettings::hasRmPBC() const
112 return impl_->bRmPBC;
117 TrajectoryAnalysisSettings::frflags() const
119 return impl_->frflags;
124 TrajectoryAnalysisSettings::setFlags(unsigned long flags)
126 impl_->flags = flags;
131 TrajectoryAnalysisSettings::setFlag(unsigned long flag, bool bSet)
135 impl_->flags |= flag;
139 impl_->flags &= ~flag;
145 TrajectoryAnalysisSettings::setPBC(bool bPBC)
152 TrajectoryAnalysisSettings::setRmPBC(bool bRmPBC)
154 impl_->bRmPBC = bRmPBC;
159 TrajectoryAnalysisSettings::setFrameFlags(int frflags)
161 impl_->frflags = frflags;
165 /********************************************************************
166 * TopologyInformation
169 TopologyInformation::TopologyInformation()
170 : top_(NULL), bTop_(false), xtop_(NULL), ePBC_(-1)
176 TopologyInformation::~TopologyInformation()
180 free_t_atoms(&top_->atoms, TRUE);
189 TopologyInformation::getTopologyConf(rvec **x, matrix box) const
193 copy_mat(const_cast<rvec *>(boxtop_), box);
200 GMX_THROW(APIError("Topology coordinates requested without setting efUseTopX"));