On Wed, Apr 17, 2013 at 8:44 PM, Nathaniel Echols
To be honest I have never fully understood how this works, but for some reason it is necessary to perform an additional operation on the symmetry operator obtained by calling asu_mappings.get_rt_mx(j_seq, j_sym):
...
Hopefully someone who actually understands symmetry (or our implementation of it, rather) can explain further. At any rate, I've attached a script showing representative usage starting from your example, using a structure in the PDB. (I'm displaying Cartesian coordinates because I'm a biologist, not a chemist, but all of the symmetry operations use fractional coordinates.)
Thanks, that seems to work! I'd still be interested in the rationale behind this, though. Symmetry is difficult... Best regards Lukas Reck -- School of Chemistry Faculty of Engineering, Mathematics and Science Trinity College Dublin Dublin 2 Tel: (+353) 1 896 3452