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     private:
 116         //! Name of trajectory file to open and read
 117         std::string        filename_;
 118         //! Owning handle of output environment object
 119         oenv_ptr           oenvGuard_;
 120         //! Owning handle of an open trajectory file ready to read frames.
 121         trxstatus_file_ptr trajectoryFileGuard_;
 122         //! Owning handle of contents of trajectory file frame after reading.
 123         const trxframe_ptr trxframeGuard_;
 124         //! Whether the first frame has been read
 125         bool               haveReadFirstFrame_;
 126         //! Whether the API has been used properly (ie. probe before reading).
 127         bool               haveProbedForNextFrame_;
 128         //! Whether there has been a probe that found a next frame.
 129         bool               nextFrameExists_;
 130
 131         // Multiple owners of these resources isn't very sensible, so prevent it
 132         GMX_DISALLOW_COPY_AND_ASSIGN(TrajectoryFrameReader);
 133 };
 134
 135 }  // namespace test
 136 }  // namespace gmx
 137
 138 #endif