Am Donnerstag 03 November 2011 11:58:34 schrieb Jessica Grant:
I am new to cctbx and crystallography in general. I am trying to take a pdb file and produce a representation of the crystal, similar to the symmetry mates produced in pymol. I have used cctbx to apply the symmetry operators, but this gives atomic coordinates that are quite spread out. I think what I want to do is to fill the unit cell, or in some way extract crystal packing information.
Hi Jessica, after loading the structure from the pdb file does this line do the trick for you?: my_structure = my_structure.expand_to_p1(sites_mod_positive=True) It should give you a completly filled unit cell with all symmetry operations applied and all atom coordinates in the interval [0,1[. With regards, Dipl. Phys. Jan M. Simons Institute of Crystallography RWTH Aachen University