src/programs/mdrun/tests/energyreader.h

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  35
  36 /*! \internal \file
  37  * \brief Interfaces of related classes for tests that want to
  38  * inspect energies produced by mdrun.
  39  *
  40  * The responsibilities for reading and sharing information from .edr
  41  * files in an exception-safe manner are shared between two
  42  * classes. Intended usage is to call openEnergyFileToReadFields() to
  43  * return an EnergyFrameReader that knows it expects to read the named
  44  * .edr fields from each frame. Successive calls to its
  45  * EnergyFrameReader::readNextFrame() and EnergyFrameReader::frame()
  46  * methods will return EnergyFrame objects that contain the values for
  47  * the .edr fields registered earlier.
  48  *
  49  * \author Mark Abraham <mark.j.abraham@gmail.com>
  50  * \ingroup module_mdrun_integration_tests
  51  */
  52 #ifndef GMX_PROGRAMS_MDRUN_TESTS_ENERGYREADER_H
  53 #define GMX_PROGRAMS_MDRUN_TESTS_ENERGYREADER_H
  54
  55 #include <cstdint>
  56
  57 #include <memory>
  58 #include <string>
  59 #include <unordered_map>
  60 #include <vector>
  61
  62 #include "gromacs/fileio/enxio.h"
  63 #include "gromacs/utility/classhelpers.h"
  64 #include "gromacs/utility/unique_cptr.h"
  65
  66 #include "testutils/testasserts.h"
  67
  68 namespace gmx
  69 {
  70
  71 class EnergyFrame;
  72
  73 namespace test
  74 {
  75
  76 class EnergyFrameReader;
  77 //! Convenience smart pointer typedef
  78 typedef std::unique_ptr<EnergyFrameReader> EnergyFrameReaderPtr;
  79
  80 /*! \brief Open the file and return an object that can read the required terms from frames of an .edr file.
  81  *
  82  * \param[in] filename                 Name of the energy file to use
  83  * \param[in] requiredEnergyTermNames  Names of the energy terms that the caller requires to
  84  *                                     be present for an .edr file frame to be considered valid
  85  * \throws    FileIOError              If the .edr file cannot be opened
  86  * \throws    APIError                 If any required energy term is not present in the file
  87  * \throws    std::bad_alloc           When out of memory
  88  *
  89  * This function is intended to have the main responsibility for
  90  * making EnergyFrameReader objects. */
  91 EnergyFrameReaderPtr openEnergyFileToReadTerms(const std::string&              filename,
  92                                                const std::vector<std::string>& requiredEnergyTermNames);
  93
  94 //! Convenience smart pointer typedef
  95 typedef unique_cptr<ener_file, done_ener_file> ener_file_ptr;
  96 //! Helper function to free resources (NB free_enxframe only frees the contents, not the pointer itself)
  97 void done_enxframe(t_enxframe* fr);
  98 //! Convenience smart pointer typedef
  99 typedef unique_cptr<t_enxframe, done_enxframe> enxframe_ptr;
 100
 101 /*! \internal
 102  * \brief Manages returning an EnergyFrame containing required energy
 103  * term values read from successive frames of an .edr file. */
 104 class EnergyFrameReader
 105 {
 106 public:
 107     /*! \brief Attempt to read the next frame from the energy file.
 108      *
 109      * \return Whether a frame was available to read.
 110      *
 111      * If true is returned, then frame() should be called
 112      * to get access to the data. If false is returned, then no
 113      * further data exists and no further call to
 114      * readNextFrame() or frame() should occur.
 115      *
 116      * \throws APIError  if an earlier probe has not been properly handled
 117      *                   (by calling frame(), or stopping trying to read
 118      *                   from the file). */
 119     bool readNextFrame();
 120     /*! \brief Make an EnergyFrame from the contents of the next frame in the energy file.
 121      *
 122      * If the next frame has not been probed for, then probe for
 123      * it. If no next frame exists, then throw APIError, because
 124      * user code should have called readNextFrame() itself if this
 125      * is possible. (This permits user code to avoid making calls
 126      * to readNextFrame() in a case where it already knows that
 127      * the frame exists.)
 128      *
 129      * \throws APIError        if no next frame exists.
 130      * \throws std::bad_alloc  when out of memory. */
 131     EnergyFrame frame();
 132     /*! \brief Constructor
 133      *
 134      * \param[in] indicesOfEnergyTerms   Looks up energy terms by name to get the index into a t_enxframe structure read by the legacy API.
 135      * \param[in] energyFile             Open energy file object to manage, and from which to read frames */
 136     explicit EnergyFrameReader(const std::map<std::string, int>& indicesOfEnergyTerms, ener_file* energyFile);
 137
 138 private:
 139     //! Convert energy term name to its index within a t_enxframe from this file.
 140     std::map<std::string, int> indicesOfEnergyTerms_;
 141     //! Owning handle of an open energy file ready to read frames.
 142     const ener_file_ptr energyFileGuard_;
 143     //! Owning handle of contents of .edr file frame after reading.
 144     const enxframe_ptr enxframeGuard_;
 145     //! Whether the API has been used properly (ie. probe before reading).
 146     bool haveProbedForNextFrame_;
 147     //! Whether there has been a probe that found a next frame.
 148     bool nextFrameExists_;
 149
 150     // Multiple owners of these resources isn't very sensible, so prevent it
 151     GMX_DISALLOW_COPY_AND_ASSIGN(EnergyFrameReader);
 152 };
 153
 154 } // namespace test
 155 } // namespace gmx
 156
 157 #endif