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
  24  * be called official GROMACS. Details are found in the README & COPYING
  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
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _main_h
  37 #define _main_h
  38
  39
  40 #include <stdio.h>
  41 #include "network.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 gmx_bool gmx_parallel_env_initialized(void);
  48 /* 1 when running in a parallel environment, so could also be 1 if
  49    mdrun was started with: mpirun -np 1.
  50
  51    Use this function only to check whether a parallel environment has
  52    been initialized, for example when checking whether gmx_finalize()
  53    needs to be called. Use PAR(cr) to check whether the simulation actually
  54    has more than one node/thread. */
  55
  56
  57 void gmx_log_open(const char *fn,const t_commrec *cr,
  58                           gmx_bool bMasterOnly, unsigned long Flags, FILE**);
  59 /* Open the log file, if necessary (nprocs > 1) the logfile name is
  60  * communicated around the ring.
  61  */
  62
  63 void gmx_log_close(FILE *fp);
  64 /* Close the log file */
  65
  66 void check_multi_int(FILE *log,const gmx_multisim_t *ms,
  67                             int val,const char *name);
  68 void check_multi_large_int(FILE *log,const gmx_multisim_t *ms,
  69                            gmx_large_int_t val,const char *name);
  70 /* Check if val is the same on all processors for a mdrun -multi run
  71  * The string name is used to print to the log file and in a fatal error
  72  * if the val's don't match.
  73  */
  74
  75 void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
  76                       int nfile, const t_filenm fnm[], gmx_bool bParFn);
  77 /* Splits the communication into nsim separate simulations
  78  * and creates a communication structure between the master
  79  * these simulations.
  80  * If bParFn is set, the nodeid is appended to the tpx and each output file.
  81  */
  82
  83 t_commrec *init_par(int *argc,char ***argv_ptr);
  84 /* Initiate the parallel computer. Return the communication record
  85  * (see network.h). The command line arguments are communicated so that they can be
  86  * parsed on each processor.
  87  * Arguments are the number of command line arguments, and a pointer to the
  88  * array of argument strings.
  89  */
  90
  91 t_commrec *init_par_threads(const t_commrec *cro);
  92 /* Initialize communication records for thread-parallel simulations.
  93    Must be called on all threads before any communication takes place by
  94    the individual threads. Copies the original commrec to
  95    thread-local versions (a small memory leak results because we don't
  96    deallocate the old shared version).  */
  97
  98 t_commrec *init_cr_nopar(void);
  99 /* Returns t_commrec for non-parallel functionality */
 100
 101 #ifdef __cplusplus
 102 }
 103 #endif
 104
 105 #endif  /* _main_h */