static void call_error_handler(const char *key, const char *file, int line, const char *msg)
{
if (msg == NULL)
{
msg = "Empty gmx_fatal message (bug).";
}
tMPI_Thread_mutex_lock(&error_mutex);
gmx_error_handler(gmx_strerror(key), msg, file, line);
tMPI_Thread_mutex_unlock(&error_mutex);
}
void _gmx_error(const char *key,const char *msg,const char *file,int line)
{
char buf[10240],tmpbuf[1024];
int cqnum;
/* protect the audience from suggestive discussions */
char *lines = "-------------------------------------------------------";
cool_quote(tmpbuf,1023,&cqnum);
sprintf(buf,"\n%s\nProgram %s, %s\n"
"Source code file: %s, line: %d\n\n"
"%s:\n%s\n%s\n\n%s\n",
lines,ShortProgram(),GromacsVersion(),file,line,
gmx_strerror(key),msg ? msg : warn_buf,lines,tmpbuf);
gmx_error_handler(buf);
}
void _gmx_error(const char *key,const char *msg,const char *file,int line)
{
char buf[10240],tmpbuf[1024];
int cqnum;
/* protect the audience from suggestive discussions */
const char *lines = "-------------------------------------------------------";
cool_quote(tmpbuf,1023,&cqnum);
sprintf(buf,"\n%s\nProgram %s, %s\n"
"Source code file: %s, line: %d\n\n"
"%s:\n%s\nFor more information and tips for trouble shooting please check the GROMACS Wiki at\n"
"http://wiki.gromacs.org/index.php/Errors\n%s\n\n%s\n",
lines,ShortProgram(),GromacsVersion(),file,line,
gmx_strerror(key),msg ? msg : warn_buf,lines,tmpbuf);
gmx_error_handler(buf);
}
void gmx_tng_open(const char *filename,
char mode,
tng_trajectory_t *tng)
{
#ifdef GMX_USE_TNG
/* First check whether we have to make a backup,
* only for writing, not for read or append.
*/
if (mode == 'w')
{
#ifndef GMX_FAHCORE
/* only make backups for normal gromacs */
make_backup(filename);
#endif
}
/* tng must not be pointing at already allocated memory.
* Memory will be allocated by tng_util_trajectory_open() and must
* later on be freed by tng_util_trajectory_close(). */
if (TNG_SUCCESS != tng_util_trajectory_open(filename, mode, tng))
{
/* TNG does return more than one degree of error, but there is
no use case for GROMACS handling the non-fatal errors
gracefully. */
gmx_fatal(FARGS,
"%s while opening %s for %s",
gmx_strerror("file"),
filename,
modeToVerb(mode));
}
if (mode == 'w' || mode == 'a')
{
/* FIXME in TNG: When adding data to the header, subsequent blocks might get
* overwritten. This could be solved by moving the first trajectory
* frame set(s) to the end of the file. Could that cause other problems,
* e.g. when continuing a simulation? */
char hostname[256];
gmx_gethostname(hostname, 256);
if (mode == 'w')
{
tng_first_computer_name_set(*tng, hostname);
}
/* TODO: This should be implemented when the above fixme is done (adding data to
* the header). */
// else
// {
// tng_last_computer_name_set(*tng, hostname);
// }
char programInfo[256];
const char *precisionString = "";
#ifdef GMX_DOUBLE
precisionString = " (double precision)";
#endif
sprintf(programInfo, "%.100s, %.128s%.24s",
gmx::getProgramContext().displayName(),
GromacsVersion(), precisionString);
if (mode == 'w')
{
tng_first_program_name_set(*tng, programInfo);
}
/* TODO: This should be implemented when the above fixme is done (adding data to
* the header). */
// else
// {
// tng_last_program_name_set(*tng, programInfo);
// }
#ifdef HAVE_UNISTD_H
char username[256];
getlogin_r(username, 256);
if (mode == 'w')
{
tng_first_user_name_set(*tng, username);
}
/* TODO: This should be implemented when the above fixme is done (adding data to
* the header). */
// else
// {
// tng_last_user_name_set(*tng, username);
// }
#endif
}
#else
gmx_file("GROMACS was compiled without TNG support, cannot handle this file type");
GMX_UNUSED_VALUE(filename);
GMX_UNUSED_VALUE(mode);
GMX_UNUSED_VALUE(tng);
#endif
}
