gmx_fatal(FARGS,
"Molecule %d marked for clustering but not atom %d in it - check your "
"index!",
- i + 1, j + 1);
+ i + 1,
+ j + 1);
}
else if (!bMol[i] && bTmp[j])
{
gmx_fatal(FARGS,
"Atom %d marked for clustering but not molecule %d - this is an internal "
"error...",
- j + 1, i + 1);
+ j + 1,
+ i + 1);
}
else if (bMol[i])
{
fprintf(debug,
"\nShifting position of molecule %d "
"by %8.3f %8.3f %8.3f\n",
- i + 1, shift[XX], shift[YY], shift[ZZ]);
+ i + 1,
+ shift[XX],
+ shift[YY],
+ shift[ZZ]);
}
for (j = mols->index[i]; (j < mols->index[i + 1] && j < natoms); j++)
{
fprintf(debug,
"\nShifting position of residue %d (atoms %d-%d) "
"by %g,%g,%g\n",
- atom[res_start].resind + 1, res_start + 1, res_end + 1, shift[XX],
- shift[YY], shift[ZZ]);
+ atom[res_start].resind + 1,
+ res_start + 1,
+ res_end + 1,
+ shift[XX],
+ shift[YY],
+ shift[ZZ]);
}
for (j = res_start; j < res_end; j++)
{