include/main.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
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  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
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  34  */
  35
  36 #ifndef _main_h
  37 #define _main_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43
  44 #include <stdio.h>
  45 #include "network.h"
  46
  47 extern int  gmx_parallel_env; /* 1 when running in a parallel environment,
  48                                * so could also be 1 when mdrun was started
  49                                * with: mpirun -np 1
  50                                */
  51
  52 extern FILE *gmx_log_open(char *fn,const t_commrec *cr,bool bMasterOnly, unsigned long Flags);
  53 /* Open the log file, if necessary (nprocs > 1) the logfile name is
  54  * communicated around the ring.
  55  */
  56
  57 extern void gmx_log_close(FILE *fp);
  58 /* Close the log file */
  59
  60 extern void check_multi_int(FILE *log,const gmx_multisim_t *ms,
  61                             int val,const char *name);
  62 /* Check if val is the same on all processors for a mdrun -multi run
  63  * The string name is used to print to the log file and in a fatal error
  64  * if the val's don't match.
  65  */
  66
  67 extern void init_multisystem(t_commrec *cr,int nsim,int nfile,t_filenm fnm[],
  68                              bool bParFn);
  69 /* Splits the communication into nsim seperate simulations
  70  * and creates a communication structure between the master
  71  * these simulations.
  72  * If bParFn is set, the nodeid is appended to the tpx and each output file.
  73  */
  74
  75 extern t_commrec *init_par(int *argc,char ***argv_ptr);
  76 /* Initiate the parallel computer. Return the communication record
  77  * (see network.h). The command line arguments are communicated so that they can be
  78  * parsed on each processor.
  79  * Arguments are the number of command line arguments, and a pointer to the
  80  * array of argument strings.
  81  */
  82
  83
  84 extern t_commrec *init_cr_nopar(void);
  85 /* Returns t_commrec for non-parallel functionality */
  86
  87 #endif  /* _main_h */