src/programs/mdrun/tests/energyreader.h

   1 /*
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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 <map>
  58 #include <memory>
  59 #include <string>
  60 #include <vector>
  61
  62 #include "gromacs/fileio/enxio.h"
  63 #include "gromacs/utility/scoped_cptr.h"
  64
  65 #include "testutils/testasserts.h"
  66
  67 namespace gmx
  68 {
  69 namespace test
  70 {
  71
  72 //! Forward declaration
  73 class EnergyFrameReader;
  74 //! Convenience smart pointer typedef
  75 typedef std::unique_ptr<EnergyFrameReader> EnergyFrameReaderPtr;
  76
  77 /*! \brief Open the file and return an object that can read the required fields from frames of an .edr file.
  78  *
  79  * \param[in] filename                 Name of the energy file to use
  80  * \param[in] requiredEnergyFieldNames Names of the energy fields that the caller requires to
  81  *                                     be present for an .edr file frame to be considered valid
  82  * \throws    FileIOError              If the .edr file cannot be opened
  83  * \throws    APIError                 If any required energy field is not present in the file
  84  * \throws    std::bad_alloc           When out of memory
  85  *
  86  * This function is intended to have the main responsibility for
  87  * making EnergyFrameReader objects. */
  88 EnergyFrameReaderPtr openEnergyFileToReadFields(const std::string              &filename,
  89                                                 const std::vector<std::string> &requiredEnergyFieldNames);
  90
  91 class EnergyFrame;
  92
  93 //! Convenience smart pointer typedef
  94 typedef scoped_cptr<ener_file, done_ener_file> ener_file_ptr;
  95 //! Helper function to free resources (NB free_enxframe only frees the contents, not the pointer itself)
  96 void done_enxframe(t_enxframe *fr);
  97 //! Convenience smart pointer typedef
  98 typedef scoped_cptr<t_enxframe, done_enxframe> enxframe_ptr;
  99
 100 /*! \internal
 101  * \brief Manages returning an EnergyFrame containing required energy
 102  * field values read from successive frames of an .edr file. */
 103 class EnergyFrameReader
 104 {
 105     public:
 106         /*! \brief Attempt to read the next frame from the energy file.
 107          *
 108          * \return Whether a frame was available to read.
 109          *
 110          * If true is returned, then frame() should be called
 111          * to get access to the data. If false is returned, then no
 112          * further data exists and no further call to
 113          * readNextFrame() or frame() should occur.
 114          *
 115          * \throws APIError  if an earlier probe has not been properly handled
 116          *                   (by calling frame(), or stopping trying to read
 117          *                   from the file). */
 118         bool readNextFrame();
 119         /*! \brief Make an EnergyFrame from the contents of the next frame in the energy file.
 120          *
 121          * If the next frame has not been probed for, then probe for
 122          * it. If no next frame exists, then throw APIError, because
 123          * user code should have called readNextFrame() itself if this
 124          * is possible. (This permits user code to avoid making calls
 125          * to readNextFrame() in a case where it already knows that
 126          * the frame exists.)
 127          *
 128          * \throws APIError        if no next frame exists.
 129          * \throws std::bad_alloc  when out of memory. */
 130         EnergyFrame frame();
 131         /*! \brief Constructor
 132          *
 133          * \param[in] indicesOfEnergyFields  Looks up energy fields by name to get the index into a t_enxframe structure read by the legacy API.
 134          * \param[in] energyFile             Open energy file object to manage, and from which to read frames */
 135         explicit EnergyFrameReader(const std::map<std::string, int> &indicesOfEnergyFields,
 136                                    ener_file *energyFile);
 137     private:
 138         //! Convert energy field name to its index within a t_enxframe from this file.
 139         std::map<std::string, int> indicesOfEnergyFields_;
 140         //! Owning handle of an open energy file ready to read frames.
 141         ener_file_ptr              energyFileGuard_;
 142         //! Owning handle of contents of .edr file frame after reading.
 143         enxframe_ptr               enxframeGuard_;
 144         //! Whether the API has been used properly (ie. probe before reading).
 145         bool                       haveProbedForNextFrame_;
 146         //! Whether there has been a probe that found a next frame.
 147         bool                       nextFrameExists_;
 148
 149         // Multiple owners of these resources isn't very sensible, so prevent it
 150         GMX_DISALLOW_COPY_AND_ASSIGN(EnergyFrameReader);
 151 };
 152
 153 /*! \brief Compare all fields of reference with all matching fields from test
 154  *
 155  * Ignore any key found in either \c reference or \c test that is not
 156  * found in the other. For all keys found in both frames, compare the
 157  * values with EXPECT_REAL_EQ_TOL and the given tolerance. */
 158 void compareFrames(const std::pair<EnergyFrame, EnergyFrame> &frames,
 159                    FloatingPointTolerance tolerance);
 160
 161 /*! \internal
 162  * \brief Contains the content of an .edr frame read by an EnergyFrameReader
 163  *
 164  * The interface of this class is intended to resemble a subset of std::map.
 165  *
 166  * Objects of this type are intended to be constructed by
 167  * EnergyFrameReader objects, and as such will always contain valid
 168  * data from an .edr file frame. */
 169 class EnergyFrame
 170 {
 171     public:
 172         /*! \brief Return string that helps users identify this frame, containing time and step number.
 173          *
 174          * \throws std::bad_alloc  when out of memory */
 175         std::string getFrameName() const;
 176         /*! \brief Return the value read for energy \c name.
 177          *
 178          * \throws APIError  if \c name was not registered with EnergyFileReader. */
 179         const real &at(const std::string &name) const;
 180         //! Constructor
 181         EnergyFrame();
 182     private:
 183         //! Container for energy values, indexed by name
 184         std::map<std::string, real> values_;
 185         //! Step number read from the .edr file frame
 186         std::int64_t                step_;
 187         //! Time read from the .edr file frame
 188         double time_;
 189
 190         friend class EnergyFrameReader;
 191         friend void compareFrames(const std::pair<EnergyFrame, EnergyFrame> &frames,
 192                                   FloatingPointTolerance tolerance);
 193 };
 194
 195 } // namespace
 196 } // namespace
 197
 198 #endif