/usr/include/gromacs/analysisdata/modules/displacement.h is in libgromacs-dev 2016.1-2.
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/*! \file
* \brief
* Declares gmx::AnalysisDataDisplacementModule.
*
* \author Teemu Murtola <teemu.murtola@gmail.com>
* \inpublicapi
* \ingroup module_analysisdata
*/
#ifndef GMX_ANALYSISDATA_MODULES_DISPLACEMENT_H
#define GMX_ANALYSISDATA_MODULES_DISPLACEMENT_H
#include "gromacs/analysisdata/abstractdata.h"
#include "gromacs/analysisdata/datamodule.h"
#include "gromacs/utility/real.h"
namespace gmx
{
class AnalysisDataBinAverageModule;
/*! \brief
* Data module for calculating displacements.
*
* Output data contains a frame for each frame in the input data except the
* first one. For each frame, there can be multiple points, each of which
* describes displacement for a certain time difference ending that that frame.
* The first column contains the time difference (backwards from the current
* frame), and the remaining columns the sizes of the displacements.
*
* Current implementation is not very generic, but should be easy to extend.
*
* \inpublicapi
* \ingroup module_analysisdata
*/
class AnalysisDataDisplacementModule : public AbstractAnalysisData,
public AnalysisDataModuleSerial
{
public:
AnalysisDataDisplacementModule();
virtual ~AnalysisDataDisplacementModule();
/*! \brief
* Sets the largest displacement time to be calculated.
*/
void setMaxTime(real tmax);
/*! \brief
* Sets an histogram module that will receive a MSD histogram.
*
* If this function is not called, no histogram is calculated.
*/
void setMSDHistogram(std::shared_ptr<AnalysisDataBinAverageModule> histm);
virtual int flags() const;
virtual void dataStarted(AbstractAnalysisData *data);
virtual void frameStarted(const AnalysisDataFrameHeader &header);
virtual void pointsAdded(const AnalysisDataPointSetRef &points);
virtual void frameFinished(const AnalysisDataFrameHeader &header);
virtual void dataFinished();
private:
virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
virtual bool requestStorageInternal(int nframes);
class Impl;
PrivateImplPointer<Impl> _impl;
};
//! Smart pointer to manage an AnalysisDataDisplacementModule object.
typedef std::shared_ptr<AnalysisDataDisplacementModule>
AnalysisDataDisplacementModulePointer;
} // namespace gmx
#endif
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