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/unique_cptr.h"
  64
  65 #include "testutils/testasserts.h"
  66
  67 namespace gmx
  68 {
  69
  70 class EnergyFrame;
  71
  72 namespace test
  73 {
  74
  75 //! Convenience type
  76 using EnergyTolerances = std::unordered_map<std::string, FloatingPointTolerance>;
  77
  78 //! Forward declaration
  79 class EnergyFrameReader;
  80 //! Convenience smart pointer typedef
  81 typedef std::unique_ptr<EnergyFrameReader> EnergyFrameReaderPtr;
  82
  83 /*! \brief Open the file and return an object that can read the required fields from frames of an .edr file.
  84  *
  85  * \param[in] filename                 Name of the energy file to use
  86  * \param[in] requiredEnergyFieldNames Names of the energy fields that the caller requires to
  87  *                                     be present for an .edr file frame to be considered valid
  88  * \throws    FileIOError              If the .edr file cannot be opened
  89  * \throws    APIError                 If any required energy field is not present in the file
  90  * \throws    std::bad_alloc           When out of memory
  91  *
  92  * This function is intended to have the main responsibility for
  93  * making EnergyFrameReader objects. */
  94 EnergyFrameReaderPtr openEnergyFileToReadFields(const std::string              &filename,
  95                                                 const std::vector<std::string> &requiredEnergyFieldNames);
  96
  97 //! Convenience smart pointer typedef
  98 typedef unique_cptr<ener_file, done_ener_file> ener_file_ptr;
  99 //! Helper function to free resources (NB free_enxframe only frees the contents, not the pointer itself)
 100 void done_enxframe(t_enxframe *fr);
 101 //! Convenience smart pointer typedef
 102 typedef unique_cptr<t_enxframe, done_enxframe> enxframe_ptr;
 103
 104 /*! \internal
 105  * \brief Manages returning an EnergyFrame containing required energy
 106  * field values read from successive frames of an .edr file. */
 107 class EnergyFrameReader
 108 {
 109     public:
 110         /*! \brief Attempt to read the next frame from the energy file.
 111          *
 112          * \return Whether a frame was available to read.
 113          *
 114          * If true is returned, then frame() should be called
 115          * to get access to the data. If false is returned, then no
 116          * further data exists and no further call to
 117          * readNextFrame() or frame() should occur.
 118          *
 119          * \throws APIError  if an earlier probe has not been properly handled
 120          *                   (by calling frame(), or stopping trying to read
 121          *                   from the file). */
 122         bool readNextFrame();
 123         /*! \brief Make an EnergyFrame from the contents of the next frame in the energy file.
 124          *
 125          * If the next frame has not been probed for, then probe for
 126          * it. If no next frame exists, then throw APIError, because
 127          * user code should have called readNextFrame() itself if this
 128          * is possible. (This permits user code to avoid making calls
 129          * to readNextFrame() in a case where it already knows that
 130          * the frame exists.)
 131          *
 132          * \throws APIError        if no next frame exists.
 133          * \throws std::bad_alloc  when out of memory. */
 134         EnergyFrame frame();
 135         /*! \brief Constructor
 136          *
 137          * \param[in] indicesOfEnergyFields  Looks up energy fields by name to get the index into a t_enxframe structure read by the legacy API.
 138          * \param[in] energyFile             Open energy file object to manage, and from which to read frames */
 139         explicit EnergyFrameReader(const std::map<std::string, int> &indicesOfEnergyFields,
 140                                    ener_file *energyFile);
 141     private:
 142         //! Convert energy field name to its index within a t_enxframe from this file.
 143         std::map<std::string, int> indicesOfEnergyFields_;
 144         //! Owning handle of an open energy file ready to read frames.
 145         const ener_file_ptr        energyFileGuard_;
 146         //! Owning handle of contents of .edr file frame after reading.
 147         const enxframe_ptr         enxframeGuard_;
 148         //! Whether the API has been used properly (ie. probe before reading).
 149         bool                       haveProbedForNextFrame_;
 150         //! Whether there has been a probe that found a next frame.
 151         bool                       nextFrameExists_;
 152
 153         // Multiple owners of these resources isn't very sensible, so prevent it
 154         GMX_DISALLOW_COPY_AND_ASSIGN(EnergyFrameReader);
 155 };
 156
 157 }  // namespace test
 158 }  // namespace gmx
 159
 160 #endif