I finally spent a few minutes to learn enough PyMOL to write a quicky script to render isoprobability ellipsoids using ADPs in a PDB file or by generating Ueq's from B factors. It uses PyOpenGL, MMTK and numerical python, so there are a few dependencies. It also won't work with PyMOL's raytracer until the code is implemented to analytically describe quadrics to the raytracer engine. Also, PyMOL doesn't read in ANISOU records, so passing PyMOL atom selections to the script is currently a no-go - entire PDB files have to be passed, so they can be parsed by MMTK instead. Anyway, its a start. ;)
I've posted it here, with a few examples: http://www.stanford.edu/~fenn/scripts.html Regards, -Tim F. -- --------------------------------------------------------- Tim Fenn f...@stanford.edu Stanford University, School of Medicine James H. Clark Center 318 Campus Drive, Room E300 Stanford, CA 94305-5432 Phone: (650) 736-1714 FAX: (650) 736-1961 ---------------------------------------------------------
