include/main.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team,
   6  * check out http://www.gromacs.org for more information.
   7  * Copyright (c) 2012, by the GROMACS development team, led by
   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
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  38
  39 #ifndef _main_h
  40 #define _main_h
  41
  42
  43 #include <stdio.h>
  44 #include "visibility.h"
  45 #include "network.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 char *gmx_gethostname(char *name, size_t len);
  52 /* Sets the hostname to the value given by gethostname, if available,
  53  * and to "unknown" otherwise. name should have at least size len.
  54  * Returns name.
  55  */
  56
  57 GMX_LIBGMX_EXPORT
  58 void gmx_log_open(const char *fn,const t_commrec *cr,
  59                           gmx_bool bMasterOnly, gmx_bool bAppendFiles, FILE**);
  60 /* Open the log file, if necessary (nprocs > 1) the logfile name is
  61  * communicated around the ring.
  62  */
  63
  64 GMX_LIBGMX_EXPORT
  65 void gmx_log_close(FILE *fp);
  66 /* Close the log file */
  67
  68 GMX_LIBGMX_EXPORT
  69 void check_multi_int(FILE *log,const gmx_multisim_t *ms,
  70                      int val,const char *name,
  71                      gmx_bool bQuiet);
  72 GMX_LIBGMX_EXPORT
  73 void check_multi_large_int(FILE *log,const gmx_multisim_t *ms,
  74                            gmx_large_int_t val,const char *name,
  75                            gmx_bool bQuiet);
  76 /* Check if val is the same on all processors for a mdrun -multi run
  77  * The string name is used to print to the log file and in a fatal error
  78  * if the val's don't match. If bQuiet is true and the check passes,
  79  * no output is written.
  80  */
  81
  82 GMX_LIBGMX_EXPORT
  83 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
  84                       int nfile, const t_filenm fnm[], gmx_bool bParFn);
  85 /* Splits the communication into nsim separate simulations
  86  * and creates a communication structure between the master
  87  * these simulations.
  88  * If bParFn is set, the nodeid is appended to the tpx and each output file.
  89  */
  90
  91 GMX_LIBGMX_EXPORT
  92 t_commrec *init_par(int *argc,char ***argv_ptr);
  93 /* Initiate the parallel computer. Return the communication record
  94  * (see network.h). The command line arguments are communicated so that they can be
  95  * parsed on each processor.
  96  * Arguments are the number of command line arguments, and a pointer to the
  97  * array of argument strings. Both are allowed to be NULL.
  98  */
  99
 100 GMX_LIBGMX_EXPORT
 101 t_commrec *init_par_threads(const t_commrec *cro);
 102 /* Initialize communication records for thread-parallel simulations.
 103    Must be called on all threads before any communication takes place by
 104    the individual threads. Copies the original commrec to
 105    thread-local versions (a small memory leak results because we don't
 106    deallocate the old shared version).  */
 107
 108 #ifdef __cplusplus
 109 }
 110 #endif
 111
 112 #endif  /* _main_h */