/usr/include/gromacs/main.h is in gromacs-dev 4.6.5-1build1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
*
* 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.
* Copyright (c) 2012,2013, by the GROMACS development team, led by
* David van der Spoel, Berk Hess, Erik Lindahl, and including many
* others, as listed in the AUTHORS file in the top-level source
* directory and at http://www.gromacs.org.
*
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*/
#ifndef _main_h
#define _main_h
#include <stdio.h>
#include "visibility.h"
#include "network.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.
*/
GMX_LIBGMX_EXPORT
void gmx_log_open(const char *fn, const t_commrec *cr,
gmx_bool bMasterOnly, gmx_bool bAppendFiles, FILE**);
/* Open the log file, if necessary (nprocs > 1) the logfile name is
* communicated around the ring.
*/
GMX_LIBGMX_EXPORT
void gmx_log_close(FILE *fp);
/* Close the log file */
GMX_LIBGMX_EXPORT
void check_multi_int(FILE *log, const gmx_multisim_t *ms,
int val, const char *name,
gmx_bool bQuiet);
GMX_LIBGMX_EXPORT
void check_multi_large_int(FILE *log, const gmx_multisim_t *ms,
gmx_large_int_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,
* no output is written.
*/
GMX_LIBGMX_EXPORT
void init_multisystem(t_commrec *cr, int nsim, char **multidirs,
int nfile, const t_filenm fnm[], gmx_bool bParFn);
/* Splits the communication into nsim separate simulations
* and creates a communication structure between the master
* these simulations.
* If bParFn is set, the nodeid is appended to the tpx and each output file.
*/
GMX_LIBGMX_EXPORT
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.
*/
GMX_LIBGMX_EXPORT
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
#endif /* _main_h */
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