trjconv option inconsistency
trjconv sometimes requires a supporting input file with -s. trjconv -h supposedly permits .pdb and .gro files, however "trjconv -f in.pdb -o out.pdb -s support.gro -pbc cluster" segfaults.
Either calc_pbc_cluster needs to check whether t_topology is NULL and exit more gracefully, or earlier
if (0 == top.mols.nr && (bCluster || bPBCcomMol))
gmx_fatal(FARGS,"Option -pbc %s requires a .tpr file with -s", bCluster ? "cluster" : "mol");
since I suppose -pbc mol has this property too.
git head and 4.0.7 both have the faulty behaviour.
#2 Updated by Peter Kasson almost 10 years ago
This patch actually breaks trjconv -pbc mol for me (using older tpr's). Can you test it on your install? Right now, I get the error message when I run trjconv -s frame0.tpr -f run_cat.xtc -pbc mol -center -ur compact -o run_center.xtc using the current 4-5-patches. If I pull back to an older trjconv, everything works fine.