src/gromacs/pulling/output.h

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  37
  38 /*! \libinternal \file
  39  *
  40  * \brief
  41  * This file declares functions for pull output writing.
  42  *
  43  * \author Berk Hess
  44  *
  45  * \inlibraryapi
  46  */
  47
  48 #ifndef GMX_PULLING_OUTPUT_H
  49 #define GMX_PULLING_OUTPUT_H
  50
  51 #include "gromacs/utility/basedefinitions.h"
  52
  53 struct pull_t;
  54 struct gmx_output_env_t;
  55 struct ObservablesHistory;
  56 struct t_filenm;
  57
  58 namespace gmx
  59 {
  60 enum class StartingBehavior;
  61 }
  62
  63 /*! \brief Set up and open the pull output files, when requested.
  64  *
  65  * NOTE: This should only be called on the master rank and only when
  66  *       doing dynamics (e.g. not with energy minimization).
  67  *
  68  * \param pull        The pull work data struct
  69  * \param nfile       Number of files.
  70  * \param fnm         Standard filename struct.
  71  * \param oenv        Output options.
  72  * \param startingBehavior  Describes whether this is a restart appending to output files
  73  */
  74 void init_pull_output_files(pull_t                 *pull,
  75                             int                     nfile,
  76                             const t_filenm          fnm[],
  77                             const gmx_output_env_t *oenv,
  78                             gmx::StartingBehavior   startingBehavior);
  79
  80 /*! \brief Print the pull output (x and/or f)
  81  *
  82  * \param pull     The pull data structure.
  83  * \param step     Time step number.
  84  * \param time     Time.
  85  */
  86 void pull_print_output(pull_t *pull, int64_t step, double time);
  87
  88 /*! \brief Allocate and initialize pull work history (for average pull output) and set it in a pull work struct
  89  *
  90  * \param pull                The pull work struct
  91  * \param observablesHistory  Container of history data, e.g., pull history.
  92  */
  93 void initPullHistory(pull_t *pull, ObservablesHistory *observablesHistory);
  94
  95 #endif