*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, 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.
int
i, j, atnum;
char
- buf[300], tmp[300], orca_xyzFilename[300], orca_pcgradFilename[300], orca_engradFilename[300];
+ buf[300], orca_xyzFilename[300], orca_pcgradFilename[300], orca_engradFilename[300];
real
QMener;
FILE
gmx_fatal(FARGS, "Unexpected end of ORCA output");
}
#ifdef GMX_DOUBLE
- sscanf(buf, "%s%lf%lf%lf\n",
- tmp,
+ sscanf(buf, "%d%lf%lf%lf\n",
+ &atnum,
&qm->xQM[i][XX],
&qm->xQM[i][YY],
&qm->xQM[i][ZZ]);