src/gromacs/mdtypes/mdrunoptions.h

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  35 /*! \libinternal \file
  36  *
  37  * \brief This file declares helper functionality for legacy option handling for mdrun
  38  *
  39  * It is likely that much of this content will move closer to the
  40  * functionality that supports the respective features. For example,
  41  * modules that change behaviour according to whether it is a rerun
  42  * could register themselves with the rerun module and get notified at
  43  * setup time to set their own boolean, rather than rely on a central
  44  * glob of mdrun options being passed around.
  45  *
  46  * \ingroup module_mdtypes
  47  * \inlibraryapi
  48  */
  49 #ifndef GMX_MDTYPES_MDRUNOPTIONS_H
  50 #define GMX_MDTYPES_MDRUNOPTIONS_H
  51
  52 #include "gromacs/utility/basedefinitions.h"
  53 #include "gromacs/utility/real.h"
  54
  55 namespace gmx
  56 {
  57
  58 //! \internal \brief Options and settings for continuing from checkpoint
  59 struct ContinuationOptions
  60 {
  61     //! True if we are continuing from a checkpoint and should append output files
  62     bool appendFiles = false;
  63     //! True if the -append option was explicitly set by the user (either to true of false
  64     bool appendFilesOptionSet = false;
  65     //! True if we started from a checkpoint file
  66     bool startedFromCheckpoint = false;
  67     //! True if we read the kinetic energy from checkpoint file
  68     bool haveReadEkin = false;
  69 };
  70
  71 //! \internal \brief Options for writing checkpoint files
  72 struct CheckpointOptions
  73 {
  74     //! True means keep all checkpoint file and add the step number to the name
  75     gmx_bool keepAndNumberCheckpointFiles = FALSE;
  76     //! The period in minutes for writing checkpoint files
  77     real     period = 15;
  78 };
  79
  80 //! \internal \brief Options for timing (parts of) mdrun
  81 struct TimingOptions
  82 {
  83     //! Reset timers at the start of this MD step, -1 means do not reset
  84     int      resetStep = -1;
  85     //! If true, reset timers half-way the run
  86     gmx_bool resetHalfway = FALSE;
  87 };
  88
  89 //! \internal \brief Options for IMD
  90 struct ImdOptions
  91 {
  92     //! IMD listening port
  93     int      port = 8888;
  94     //! If true, pause the simulation while no IMD client is connected
  95     gmx_bool wait = FALSE;
  96     //! If true, allow termination of the simulation from IMD client
  97     gmx_bool terminatable = FALSE;
  98     //! If true, allow COM pulling in the simulation from IMD client
  99     gmx_bool pull = FALSE;
 100 };
 101
 102 //! \internal \brief Collection of all options of mdrun that are not processed separately
 103 struct MdrunOptions
 104 {
 105     //! Re-compute energies, and possibly forces, for frames from an input tracjectory
 106     gmx_bool            rerun = FALSE;
 107     //! Re-construct virual sites durin a rerun simulation
 108     gmx_bool            rerunConstructVsites = FALSE;
 109     //! Request to do global communication at this interval in steps, -1 is determine from inputrec (deprecated).
 110     int                 globalCommunicationInterval = -1;
 111     //! Try to make the simulation binary reproducible
 112     gmx_bool            reproducible = FALSE;
 113     //! Write confout.gro at the end of the run
 114     gmx_bool            writeConfout = TRUE;
 115     //! Options for continuing a simulation from a checkpoint file
 116     ContinuationOptions continuationOptions;
 117     //! Options for checkpointing th simulation
 118     CheckpointOptions   checkpointOptions;
 119     //! Number of steps to run, -2 is use inputrec, -1 is infinite
 120     int64_t             numStepsCommandline = -2;
 121     //! Maximum duration of this simulation in wall-clock hours, -1 is no limit
 122     real                maximumHoursToRun = -1;
 123     //! Options for timing the run
 124     TimingOptions       timingOptions;
 125     //! If true and supported, will tune the PP-PME load balance
 126     gmx_bool            tunePme = TRUE;
 127     //! True if the user explicitly set the -ntomp command line option
 128     gmx_bool            ntompOptionIsSet = FALSE;
 129     //! Options for IMD
 130     ImdOptions          imdOptions;
 131     //! Increase the verbosity level in the logging and/or stdout/stderr
 132     gmx_bool            verbose = FALSE;
 133     //! If verbose=true, print remaining runtime at this step interval
 134     int                 verboseStepPrintInterval = 100;
 135 };
 136
 137 } // end namespace gmx
 138
 139 #endif