src/gromacs/mdrunutility/handlerestart.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2015,2016,2017,2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \defgroup module_mdrunutility Implementation of mdrun utility functionality
  36  * \ingroup group_mdrun
  37  *
  38  * \brief This module contains code that implements general
  39  * infrastructure for mdrun that does not suit any other module.
  40  */
  41 /*! \libinternal \file
  42  *
  43  * \brief This file declares functions for mdrun to call to manage the
  44  * details of doing a restart (ie. reading checkpoints, appending
  45  * output files).
  46  *
  47  * \todo There may be other code in runner.cpp etc. that can usefully
  48  * live here
  49  *
  50  * \author Berk Hess <hess@kth.se>
  51  * \author Erik Lindahl <erik@kth.se>
  52  * \author Mark Abraham <mark.j.abraham@gmail.com>
  53  *
  54  * \inlibraryapi
  55  * \ingroup module_mdrunutility
  56  */
  57
  58 #ifndef GMX_MDRUNUTILITY_HANDLERESTART_H
  59 #define GMX_MDRUNUTILITY_HANDLERESTART_H
  60
  61 #include "gromacs/mdrunutility/logging.h"
  62 #include "gromacs/utility/basedefinitions.h"
  63
  64 struct gmx_multisim_t;
  65 struct t_commrec;
  66 struct t_filenm;
  67
  68 namespace gmx
  69 {
  70
  71 enum class AppendingBehavior;
  72
  73 //! Enumeration for describing how mdrun is (re)starting
  74 enum class StartingBehavior : int
  75 {
  76     //! Restarting with appending, if a checkpoint is supplied and other conditions are met.
  77     RestartWithAppending,
  78     //! Restarting without appending, when a checkpoint is supplied.
  79     RestartWithoutAppending,
  80     //! Not restarting
  81     NewSimulation,
  82     //! Mark the end of the enumeration
  83     Count
  84 };
  85
  86 /*! \brief Handle startup of mdrun, particularly regarding -cpi and -append
  87  *
  88  * If there is a checkpoint file, then prepare to start from that
  89  * state. If possible/required, do so with appending. If some files
  90  * are not found when appending should be done, we will instead issue
  91  * a fatal error to avoid unintentional problems.
  92  *
  93  * If there is no checkpoint file, we return a value to indicate a new
  94  * simulation is starting.
  95  *
  96  * On return, \p fnm is updated with suffix strings for part numbers if we are
  97  * doing a restart from checkpoint and are not appending.
  98  *
  99  * The routine also does communication to coordinate behaviour between
 100  * all simulations, including for error conditions.
 101  *
 102  * \throws FileIOError             When the filesystem behavior prevents the
 103  *                                 user's choices being implemented.
 104  * \throws InconsistentInputError  When the users's choices cannot be implemented.
 105  * \throws GromacsException        On ranks upon which the error condition was
 106  *                                 not detected.
 107  *
 108  * \param[in]    cr                 Communication structure
 109  * \param[in]    ms                 Handles multi-simulations.
 110  * \param[in]    appendingBehavior  User choice for appending
 111  * \param[in]    nfile              Size of fnm struct
 112  * \param[inout] fnm                Filename parameters to mdrun
 113  *
 114  * \return  Description of how mdrun is starting */
 115 std::tuple<StartingBehavior, LogFilePtr>
 116 handleRestart(t_commrec            *cr,
 117               const gmx_multisim_t *ms,
 118               AppendingBehavior     appendingBehavior,
 119               int                   nfile,
 120               t_filenm              fnm[]);
 121
 122 } // namespace gmx
 123
 124 #endif