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 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43
  44 #include <stdio.h>
  45 #include "network.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 extern bool gmx_parallel_env_initialized(void);
  52 /* 1 when running in a parallel environment, so could also be 1 if
  53    mdrun was started with: mpirun -np 1.
  54
  55    Use this function only to check whether a parallel environment has
  56    been initialized, for example when checking whether gmx_finalize()
  57    needs to be called. Use PAR(cr) to check whether the simulation actually
  58    has more than one node/thread. */
  59
  60
  61 extern void gmx_log_open(const char *fn,const t_commrec *cr,
  62                           bool bMasterOnly, unsigned long Flags, FILE**);
  63 /* Open the log file, if necessary (nprocs > 1) the logfile name is
  64  * communicated around the ring.
  65  */
  66
  67 extern void gmx_log_close(FILE *fp);
  68 /* Close the log file */
  69
  70 extern void check_multi_int(FILE *log,const gmx_multisim_t *ms,
  71                             int val,const char *name);
  72 /* Check if val is the same on all processors for a mdrun -multi run
  73  * The string name is used to print to the log file and in a fatal error
  74  * if the val's don't match.
  75  */
  76
  77 extern void init_multisystem(t_commrec *cr,int nsim,int nfile,
  78                              const t_filenm fnm[], bool bParFn);
  79 /* Splits the communication into nsim seperate simulations
  80  * and creates a communication structure between the master
  81  * these simulations.
  82  * If bParFn is set, the nodeid is appended to the tpx and each output file.
  83  */
  84
  85 extern t_commrec *init_par(int *argc,char ***argv_ptr);
  86 /* Initiate the parallel computer. Return the communication record
  87  * (see network.h). The command line arguments are communicated so that they can be
  88  * parsed on each processor.
  89  * Arguments are the number of command line arguments, and a pointer to the
  90  * array of argument strings.
  91  */
  92
  93 extern t_commrec *init_par_threads(t_commrec *cro);
  94 /* Initiate the communication records for thread-parallel simulations.
  95    Must be called before any communication takes place by the individual
  96    threads. cro is the old shared commrec */
  97
  98 extern void cancel_par_threads(t_commrec *cr);
  99 /* Cancel threads (for when there is no parallel version of the integration
 100    algorithm). Cancels threads (actually, it calls tMPI_Finalize() on them)
 101    and re-writes commrec to new serial situation.  */
 102
 103 extern t_commrec *init_cr_nopar(void);
 104 /* Returns t_commrec for non-parallel functionality */
 105
 106 #ifdef __cplusplus
 107 }
 108 #endif
 109
 110 #endif  /* _main_h */