[gmx-users] Overwrite output file

[Nguyen Hoang Phuong]

> Hi,
>
> >> I am a kind of beginner of Gromacs.
> >> When I try to compile Gromacs job, they always to back up previous
> >> file started
> >> with #aaa_md.edr.1# (for example). Is there any other way to
> >> overwrite output
> >> file instead of back up? If someone knows the answer, I'll be greatly
> >> appreciate
> >> this.
> > you can change COUNTMAX in src/gmxlib/futil.c
>
> Don't think that will work, since the code halts with an error when
> COUNTMAX backups have been reached, so just disable the call to the
> backup_fn() routine instead.

I did as the following and it works for me


char *backup_fn(char *file)
{
  /* Use a reasonably low value for countmax; we might
   * generate 4-5 files in each round, and we dont
   * want to hit directory limits of 1024 or 2048 files.
   */
#define COUNTMAX 0
  int         i,count=0;
  char        *directory,*fn;
  static char buf[256];

  for(i=strlen(file)-1; ((i > 0) && (file[i] != '/')); i--)
    ;
  /* Must check whether i > 0, i.e. whether there is a directory
   * in the file name. In that case we overwrite the / sign with
   * a '\0' to end the directory string .
   */

/*  if (i > 0) {
    directory    = strdup(file);
    directory[i] = '\0';
    fn           = strdup(file+i+1);
  }
  else {
    directory    = strdup(".");
    fn           = strdup(file);
  }
  do {
    sprintf(buf,"%s/#%s.%d#",directory,fn,count);
    count++;
} while ((count < COUNTMAX) && fexist(buf));
*/

  /* Arbitrarily bail out */

/*  if (count == COUNTMAX)
    fatal_error(0,"Won't make more than %d backups of %s for you",
                COUNTMAX,fn);

  sfree(directory);
  sfree(fn);
*/

  return buf;
}


Phuong