src/programs/mdrun/tests/trajectoryreader.h

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  35
  36 /*! \internal \file
  37  * \brief Declares interface of a class for tests that want to inspect
  38  * trajectories produced by mdrun.
  39  *
  40  * Intended usage is to create a TrajectoryFrameReader. Successive
  41  * calls to its readNextFrameStub and frame methods will return a handle
  42  * to a t_trxframe object for each frame.
  43  *
  44  * \author Mark Abraham <mark.j.abraham@gmail.com>
  45  * \ingroup module_mdrun_integration_tests
  46  */
  47 #ifndef GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYREADER_H
  48 #define GMX_PROGRAMS_MDRUN_TESTS_TRAJECTORYREADER_H
  49
  50 #include <memory>
  51 #include <string>
  52
  53 #include "gromacs/fileio/oenv.h"
  54 #include "gromacs/fileio/trxio.h"
  55 #include "gromacs/trajectory/trajectoryframe.h"
  56 #include "gromacs/utility/classhelpers.h"
  57 #include "gromacs/utility/unique_cptr.h"
  58
  59 namespace gmx
  60 {
  61
  62 class TrajectoryFrame;
  63
  64 namespace test
  65 {
  66
  67 //! Convenience smart pointer typedef
  68 typedef unique_cptr<gmx_output_env_t, output_env_done> oenv_ptr;
  69 //! Convenience smart pointer typedef
  70 typedef unique_cptr<t_trxstatus, close_trx> trxstatus_file_ptr;
  71 //! Helper function to free all resources
  72 void done_trxframe(t_trxframe* fr);
  73 //! Convenience smart pointer typedef
  74 typedef unique_cptr<t_trxframe, done_trxframe> trxframe_ptr;
  75
  76 /*! \internal
  77  * \brief Manages returning a t_trxframe whose contents were read from
  78  * successive frames of an trajectory file. */
  79 class TrajectoryFrameReader
  80 {
  81 public:
  82     /*! \brief Attempt to read the next frame from the trajectory file.
  83      *
  84      * \return Whether a frame was available to read.
  85      *
  86      * This call wraps the read_first_frame()/read_next_frame()
  87      * API, which does the file opening as a side effect of
  88      * reading the first frame.
  89      *
  90      * If true is returned, then TrajectoryFrame frame() should be called
  91      * to get access to the data. If false is returned, then no
  92      * further data exists and no further call to
  93      * readNextFrameStub or TrajectoryFrame frame() should occur.
  94      *
  95      * \throws FileIOError upon reading the first frame, if the trajectory file cannot be opened
  96      * \throws APIError    if an earlier probe has not been properly handled
  97      *                     (by calling frame(), or stopping trying to read
  98      *                     from the file). */
  99     bool readNextFrame();
 100     /*! \brief Return the next frame from the trajectory file.
 101      *
 102      * If the next frame has not been probed for, then probe for
 103      * it. If no next frame exists, then throw APIError, because
 104      * user code should have called readNextFrameStub itself if this
 105      * is possible. (This permits user code to avoid making calls
 106      * to readNextFrameStub in a case where it already knows that
 107      * the frame exists.)
 108      *
 109      * \throws APIError  if no next frame exists, or if it lacks either time or step number. */
 110     TrajectoryFrame frame();
 111     /*! \brief Constructor
 112      *
 113      * \param[in] filename  Name of trajectory file to open and read. */
 114     explicit TrajectoryFrameReader(const std::string& filename);
 115
 116 private:
 117     //! Name of trajectory file to open and read
 118     std::string filename_;
 119     //! Owning handle of output environment object
 120     oenv_ptr oenvGuard_;
 121     //! Owning handle of an open trajectory file ready to read frames.
 122     trxstatus_file_ptr trajectoryFileGuard_;
 123     //! Owning handle of contents of trajectory file frame after reading.
 124     const trxframe_ptr trxframeGuard_;
 125     //! Whether the first frame has been read
 126     bool haveReadFirstFrame_;
 127     //! Whether the API has been used properly (ie. probe before reading).
 128     bool haveProbedForNextFrame_;
 129     //! Whether there has been a probe that found a next frame.
 130     bool nextFrameExists_;
 131
 132     // Multiple owners of these resources isn't very sensible, so prevent it
 133     GMX_DISALLOW_COPY_AND_ASSIGN(TrajectoryFrameReader);
 134 };
 135
 136 } // namespace test
 137 } // namespace gmx
 138
 139 #endif