/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
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+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
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*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _main_h
#include <stdio.h>
-#include "network.h"
+
+#include "gromacs/fileio/filenm.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
-char *gmx_gethostname(char *name, size_t len);
-/* Sets the hostname to the value given by gethostname, if available,
- * and to "unknown" otherwise. name should have at least size len.
- * Returns name.
- */
-
void gmx_log_open(const char *fn, const t_commrec *cr,
- gmx_bool bMasterOnly, gmx_bool bAppendFiles, FILE**);
+ gmx_bool bAppendFiles, FILE**);
/* Open the log file, if necessary (nprocs > 1) the logfile name is
* communicated around the ring.
*/
void check_multi_int(FILE *log, const gmx_multisim_t *ms,
int val, const char *name,
gmx_bool bQuiet);
-void check_multi_large_int(FILE *log, const gmx_multisim_t *ms,
- gmx_large_int_t val, const char *name,
- gmx_bool bQuiet);
+void check_multi_int64(FILE *log, const gmx_multisim_t *ms,
+ gmx_int64_t val, const char *name,
+ gmx_bool bQuiet);
/* Check if val is the same on all processors for a mdrun -multi run
* The string name is used to print to the log file and in a fatal error
* if the val's don't match. If bQuiet is true and the check passes,
* If bParFn is set, the nodeid is appended to the tpx and each output file.
*/
-t_commrec *init_par(int *argc, char ***argv_ptr);
-/* Initiate the parallel computer. Return the communication record
- * (see network.h). The command line arguments are communicated so that they can be
- * parsed on each processor.
- * Arguments are the number of command line arguments, and a pointer to the
- * array of argument strings. Both are allowed to be NULL.
- */
-
-t_commrec *init_par_threads(const t_commrec *cro);
-/* Initialize communication records for thread-parallel simulations.
- Must be called on all threads before any communication takes place by
- the individual threads. Copies the original commrec to
- thread-local versions (a small memory leak results because we don't
- deallocate the old shared version). */
-
#ifdef __cplusplus
}
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff