src/gromacs/awh/correlationhistory.h

   1 /*
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  35
  36 /*! \internal \file
  37  *
  38  * \brief
  39  * Contains datatypes and function declarations needed by AWH to
  40  * have its force correlation data checkpointed.
  41  *
  42  * \author Viveca Lindahl
  43  * \author Berk Hess <hess@kth.se>
  44  * \ingroup module_awh
  45  */
  46
  47 #ifndef GMX_AWH_CORRELATIONHISTORY_H
  48 #define GMX_AWH_CORRELATIONHISTORY_H
  49
  50 struct t_commrec;
  51
  52 namespace gmx
  53 {
  54 class CorrelationGrid;
  55 struct CorrelationGridHistory;
  56
  57 /*! \brief
  58  * Allocate a correlation grid history with the same structure as the given correlation grid.
  59  *
  60  * This function would be called at the start of a new simulation.
  61  * Note that only sizes and memory are initialized here.
  62  * History data is set by \ref updateCorrelationGridHistory.
  63  *
  64  * \param[in,out] corrGrid      Correlation grid state to initialize with.
  65  * \returns the correlation grid history struct.
  66  */
  67 CorrelationGridHistory initCorrelationGridHistoryFromState(const CorrelationGrid &corrGrid);
  68
  69 /*! \brief
  70  * Restores the correlation grid state from the correlation grid history.
  71  *
  72  * \param[in] corrGridHist  Correlation grid history to read.
  73  * \param[in,out] corrGrid  Correlation grid state to set.
  74  */
  75 void restoreCorrelationGridStateFromHistory(const CorrelationGridHistory &corrGridHist, CorrelationGrid *corrGrid);
  76
  77 /*! \brief
  78  * Update the correlation grid history for checkpointing.
  79  *
  80  * \param[in,out] corrGridHist  Correlation grid history to set.
  81  * \param[in]     corrGrid      Correlation grid state to read.
  82  */
  83 void updateCorrelationGridHistory(CorrelationGridHistory *corrGridHist, const CorrelationGrid &corrGrid);
  84
  85 }      // namespace gmx
  86
  87 #endif /* GMX_AWH_CORRELATIONHISTORY_H */