Hi Karthik, On Tue, 16 Mar 2010 20:11:29 -0400 Karthik S <[email protected]> wrote:
> Hi, I was looking around for programs that display space group symmetry > information and could not find any but perhaps i am lost for valuable or > relevant keywords. > I found two references TABLES and CRYST, but are there other alternatives > that are more recent, or that can run on more common hardware? > TABLES: > http://scripts.iucr.org/cgi-bin/paper?S0021889887086060 > CRYST: > http://scripts.iucr.org/cgi-bin/paper?S0021889889007168 This may not be exactly what you are looking for, but I have a python script for drawing symmetry operators in PyMOL. It uses cctbx to do the crystallographic calculations and PyMOL to display them. One can either use it with a PDB file and have PyMOL pull the necessary symmetry information from the PDB file, or one can simply enter the space group information and have the program draw the symmetry axes. Of course PyMOL can also display the symmetry-related molecules as well. This script (draw_symop_cctbx.py) can be found on my PyMOL scripts page: http://pldserver1.biochem.queensu.ca/~rlc/work/pymol/ An example image can be seen here: http://pldserver1.biochem.queensu.ca/~rlc/work/pymol/pymol_symmetry.png (The unit cell in that image is drawn with my draw_cell.py script.) One important point about using this is that one cannot use pre-compiled versions of PyMOL and cctbx as each then has its own python executable that will not be able to import the modules of the other. Cheers, Rob -- Robert L. Campbell, Ph.D. Senior Research Associate/Adjunct Assistant Professor Botterell Hall Rm 644 Department of Biochemistry, Queen's University, Kingston, ON K7L 3N6 Canada Tel: 613-533-6821 Fax: 613-533-2497 <[email protected]> http://pldserver1.biochem.queensu.ca/~rlc
