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37 * Implements classes in analysissettings.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
42 #include "analysissettings.h"
44 #include "gromacs/legacyheaders/vec.h"
46 #include "gromacs/fileio/trxio.h"
47 #include "gromacs/utility/exceptions.h"
48 #include "gromacs/utility/smalloc.h"
50 #include "analysissettings-impl.h"
56 /********************************************************************
57 * TrajectoryAnalysisSettings
60 TrajectoryAnalysisSettings::TrajectoryAnalysisSettings()
63 impl_->frflags |= TRX_NEED_X;
67 TrajectoryAnalysisSettings::~TrajectoryAnalysisSettings()
72 const TimeUnitManager &
73 TrajectoryAnalysisSettings::timeUnitManager() const
75 return impl_->timeUnitManager;
79 const AnalysisDataPlotSettings &
80 TrajectoryAnalysisSettings::plotSettings() const
82 return impl_->plotSettings;
87 TrajectoryAnalysisSettings::flags() const
94 TrajectoryAnalysisSettings::hasFlag(unsigned long flag) const
96 return impl_->flags & flag;
101 TrajectoryAnalysisSettings::hasPBC() const
108 TrajectoryAnalysisSettings::hasRmPBC() const
110 return impl_->bRmPBC;
115 TrajectoryAnalysisSettings::frflags() const
117 return impl_->frflags;
122 TrajectoryAnalysisSettings::setFlags(unsigned long flags)
124 impl_->flags = flags;
129 TrajectoryAnalysisSettings::setFlag(unsigned long flag, bool bSet)
133 impl_->flags |= flag;
137 impl_->flags &= ~flag;
143 TrajectoryAnalysisSettings::setPBC(bool bPBC)
150 TrajectoryAnalysisSettings::setRmPBC(bool bRmPBC)
152 impl_->bRmPBC = bRmPBC;
157 TrajectoryAnalysisSettings::setFrameFlags(int frflags)
159 impl_->frflags = frflags;
163 /********************************************************************
164 * TopologyInformation
167 TopologyInformation::TopologyInformation()
168 : top_(NULL), bTop_(false), xtop_(NULL), ePBC_(-1)
174 TopologyInformation::~TopologyInformation()
178 free_t_atoms(&top_->atoms, TRUE);
187 TopologyInformation::getTopologyConf(rvec **x, matrix box) const
191 copy_mat(const_cast<rvec *>(boxtop_), box);
198 GMX_THROW(APIError("Topology coordinates requested without setting efUseTopX"));