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37 * Declares gmx::AnalysisDataDisplacementModule.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_analysisdata
43 #ifndef GMX_ANALYSISDATA_MODULES_DISPLACEMENT_H
44 #define GMX_ANALYSISDATA_MODULES_DISPLACEMENT_H
46 #include "../abstractdata.h"
47 #include "../datamodule.h"
52 class AnalysisDataBinAverageModule;
55 * Data module for calculating displacements.
57 * Output data contains a frame for each frame in the input data except the
58 * first one. For each frame, there can be multiple points, each of which
59 * describes displacement for a certain time difference ending that that frame.
60 * The first column contains the time difference (backwards from the current
61 * frame), and the remaining columns the sizes of the displacements.
63 * Current implementation is not very generic, but should be easy to extend.
66 * \ingroup module_analysisdata
68 class AnalysisDataDisplacementModule : public AbstractAnalysisData,
69 public AnalysisDataModuleSerial
72 AnalysisDataDisplacementModule();
73 virtual ~AnalysisDataDisplacementModule();
76 * Sets the largest displacement time to be calculated.
78 void setMaxTime(real tmax);
80 * Sets an histogram module that will receive a MSD histogram.
82 * If this function is not called, no histogram is calculated.
84 void setMSDHistogram(boost::shared_ptr<AnalysisDataBinAverageModule> histm);
86 virtual int flags() const;
88 virtual void dataStarted(AbstractAnalysisData *data);
89 virtual void frameStarted(const AnalysisDataFrameHeader &header);
90 virtual void pointsAdded(const AnalysisDataPointSetRef &points);
91 virtual void frameFinished(const AnalysisDataFrameHeader &header);
92 virtual void dataFinished();
95 virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
96 virtual bool requestStorageInternal(int nframes);
100 PrivateImplPointer<Impl> _impl;
103 //! Smart pointer to manage an AnalysisDataDisplacementModule object.
104 typedef boost::shared_ptr<AnalysisDataDisplacementModule>
105 AnalysisDataDisplacementModulePointer;