src/gromacs/trajectory/energyframe.h

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  37 #ifndef GMX_TRAJECTORY_ENERGYFRAME_H
  38 #define GMX_TRAJECTORY_ENERGYFRAME_H
  39
  40 #include <map>
  41 #include <string>
  42
  43 #include "gromacs/utility/basedefinitions.h"
  44 #include "gromacs/utility/real.h"
  45
  46 struct t_enxblock;
  47
  48 struct t_energy
  49 {
  50     //! The current energy.
  51     real   e;
  52     //! The running average of the energy
  53     double eav;
  54     //! The sum of energies until now.
  55     double esum;
  56 };
  57
  58 /* The frames that are read/written */
  59 struct t_enxframe
  60 {
  61     double          t;            /* Timestamp of this frame                         */
  62     int64_t         step;         /* MD step                                 */
  63     int64_t         nsteps;       /* The number of steps between frames            */
  64     double          dt;           /* The MD time step                              */
  65     int             nsum;         /* The number of terms for the sums in ener      */
  66     int             nre;          /* Number of energies                      */
  67     int             e_size;       /* Size (in bytes) of energies                     */
  68     int             e_alloc;      /* Allocated size (in elements) of ener          */
  69     t_energy       *ener;         /* The energies                                  */
  70     int             nblock;       /* Number of following energy blocks             */
  71     t_enxblock     *block;        /* The blocks                                    */
  72     int             nblock_alloc; /* The number of blocks allocated                */
  73 };
  74
  75 namespace gmx
  76 {
  77
  78 /*! \internal
  79  * \brief Contains the content of an .edr frame read by an EnergyFrameReader
  80  *
  81  * The interface of this class is intended to resemble a subset of std::map. */
  82 class EnergyFrame
  83 {
  84     public:
  85         //! Convenience type
  86         using MapType = std::map<std::string, real>;
  87         //! Convenience type
  88         using MapConstIterator = MapType::const_iterator;
  89         //! Constructor
  90         EnergyFrame(const t_enxframe &enxframe,
  91                     std::map<std::string, int> indicesOfEnergyFields);
  92         /*! \brief Return string that helps users identify this frame, containing time and step number.
  93          *
  94          * \throws std::bad_alloc  when out of memory */
  95         std::string frameName() const;
  96         /*! \brief Return the value read for energy \c name.
  97          *
  98          * \throws APIError  if \c name was not registered with EnergyFileReader. */
  99         const real &at(const std::string &name) const;
 100         //! Return const interator to first element of values.
 101         MapConstIterator begin() const;
 102         //! Return const interator to past the end element of values.
 103         MapConstIterator end() const;
 104         //! Return a const interator to the element with \c key, or end() if not found.
 105         MapConstIterator find(const std::string &key) const;
 106     private:
 107         //! Container for energy values, indexed by name
 108         MapType      values_;
 109         //! Step number read from the .edr file frame
 110         std::int64_t step_;
 111         //! Time read from the .edr file frame
 112         double       time_;
 113 };
 114
 115 }  // namespace gmx
 116
 117 #endif