src/gromacs/mdtypes/observableshistory.h

   1 /*
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  35
  36 /*! \libinternal \file
  37  *
  38  * \brief
  39  * This file contains the definition of a container for history data
  40  * for simulation observables.
  41  *
  42  * The container is used for storing the simulation state data that needs
  43  * to be written to / read from checkpoint file. This struct should only
  44  * contain pure observable data. Microstate data should be in t_state.
  45  * The state of the mdrun machinery is also stored elsewhere.
  46  *
  47  * \author Berk Hess
  48  *
  49  * \inlibraryapi
  50  * \ingroup module_mdtypes
  51  */
  52
  53 #ifndef GMX_MDLIB_OBSERVABLESHISTORY_H
  54 #define GMX_MDLIB_OBSERVABLESHISTORY_H
  55
  56 #include <memory>
  57
  58 class energyhistory_t;
  59 struct edsamhistory_t;
  60 struct swaphistory_t;
  61
  62 /*! \libinternal \brief Observables history, for writing/reading to/from checkpoint file
  63  */
  64 struct ObservablesHistory
  65 {
  66     //! History for energy observables, used for output only
  67     std::unique_ptr<energyhistory_t> energyHistory;
  68
  69     //! Essential dynamics and flooding history
  70     std::unique_ptr<edsamhistory_t> edsamHistory;
  71
  72     //! Ion/water position swapping history
  73     std::unique_ptr<swaphistory_t> swapHistory;
  74 };
  75
  76 #endif