src/gromacs/coordinateio/outputadapters/settimestep.h

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  35 /*! \file
  36  * \brief
  37  * Declares gmx::SetTimeStep
  38  *
  39  * \author Paul Bauer <paul.bauer.q@gmail.com>
  40  * \inpublicapi
  41  * \ingroup module_coordinateio
  42  */
  43 #ifndef GMX_FILEIO_SETTIMESTEP_H
  44 #define GMX_FILEIO_SETTIMESTEP_H
  45
  46 #include "gromacs/coordinateio/ioutputadapter.h"
  47 #include "gromacs/utility/real.h"
  48
  49 namespace gmx
  50 {
  51
  52 /*!\brief
  53  * SetTimeStep class allows changing trajectory time information.
  54  *
  55  * This class allows the user to set custom time step information for the
  56  * current frame in a trajectory.
  57  *
  58  * \inpublicapi
  59  * \ingroup module_coordinateio
  60  *
  61  */
  62 class SetTimeStep : public IOutputAdapter
  63 {
  64 public:
  65     /*! \brief
  66      * Construct SetTime object with choice for how to change time.
  67      *
  68      * Can be used to initialize SetTime from outside of trajectoryanalysis
  69      * with the user specified option to change frame time information or not.
  70      *
  71      * \param[in] timeStep User defined value for the time step.
  72      */
  73     explicit SetTimeStep(real timeStep) :
  74         timeStep_(timeStep),
  75         previousFrameTime_(0.0),
  76         haveProcessedFirstFrame_(false)
  77     {
  78     }
  79     /*! \brief
  80      *  Move constructor for SetTimeStep.
  81      */
  82     SetTimeStep(SetTimeStep&& old) noexcept = default;
  83
  84     ~SetTimeStep() override {}
  85
  86     void processFrame(int framenumber, t_trxframe* input) override;
  87
  88     void checkAbilityDependencies(unsigned long /* abilities */) const override {}
  89
  90 private:
  91     /*! \brief
  92      * Calculates the time of the current coordinate frame based on user input.
  93      *
  94      * If the current frame is the first one, no changes to the time are made.
  95      * For subsequent frames, the new frame time is based on the user input
  96      * and the time of the previous frame.
  97      *
  98      * \param[in] currentInputFrameTime Input from processed coordinate frame.
  99      */
 100     real calculateNewFrameTime(real currentInputFrameTime);
 101
 102     //! Time difference between frames.
 103     real timeStep_;
 104     //! Time of the previous frame.
 105     real previousFrameTime_;
 106     //! Has the first frame been processed?
 107     bool haveProcessedFirstFrame_;
 108 };
 109
 110 //! Smart pointer to manage the object.
 111 using SetTimeStepPointer = std::unique_ptr<SetTimeStep>;
 112
 113 } // namespace gmx
 114
 115 #endif