src/gromacs/pulling/output.h

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  38
  39 /*! \libinternal \file
  40  *
  41  * \brief
  42  * This file declares functions for pull output writing.
  43  *
  44  * \author Berk Hess
  45  *
  46  * \inlibraryapi
  47  */
  48
  49 #ifndef GMX_PULLING_OUTPUT_H
  50 #define GMX_PULLING_OUTPUT_H
  51
  52 #include "gromacs/utility/basedefinitions.h"
  53
  54 struct pull_t;
  55 struct gmx_output_env_t;
  56 struct ObservablesHistory;
  57 struct t_filenm;
  58
  59 namespace gmx
  60 {
  61 enum class StartingBehavior;
  62 }
  63
  64 /*! \brief Set up and open the pull output files, when requested.
  65  *
  66  * NOTE: This should only be called on the master rank and only when
  67  *       doing dynamics (e.g. not with energy minimization).
  68  *
  69  * \param pull        The pull work data struct
  70  * \param nfile       Number of files.
  71  * \param fnm         Standard filename struct.
  72  * \param oenv        Output options.
  73  * \param startingBehavior  Describes whether this is a restart appending to output files
  74  */
  75 void init_pull_output_files(pull_t*                 pull,
  76                             int                     nfile,
  77                             const t_filenm          fnm[],
  78                             const gmx_output_env_t* oenv,
  79                             gmx::StartingBehavior   startingBehavior);
  80
  81 /*! \brief Print the pull output (x and/or f)
  82  *
  83  * \param pull     The pull data structure.
  84  * \param step     Time step number.
  85  * \param time     Time.
  86  */
  87 void pull_print_output(pull_t* pull, int64_t step, double time);
  88
  89 /*! \brief Allocate and initialize pull work history (for average pull output) and set it in a pull work struct
  90  *
  91  * \param pull                The pull work struct
  92  * \param observablesHistory  Container of history data, e.g., pull history.
  93  */
  94 void initPullHistory(pull_t* pull, ObservablesHistory* observablesHistory);
  95
  96 #endif