Dear PyMOLers,

A couple of users of my scripts had contacted me about problems with my and scripts. I've (I think) solved
those problems and added a new functionality requested by one of them.

The main problem was getting anything using cctbx to run properly from
python scripts run within PyMOL. The solution was to make sure that
PyMOL and cctbx were using the same python version. In order to do this,
it is necessary to install cctbx and PyMOL from sources rather than
installing the pre-built binaries.  A secondary problem seemed to stem
from a slight change in cctbx itself.

The new feature of the script is that you can
now add an extension parameter to draw axes that are longer than the
default. Hence:

  draw_symops object, extension=.5

and the axes will be longer by 50% of the default *at each end*, i.e.
double in length.  This could be useful when trying to look at
symmetry-related molecules lying outside the unit cell boundaries.

I had previously noted that there were some missing axes or cell edges
(drawn with my script) depending on the cell parameters,
and I mentioned to Mike that one could avoid this by modifying one cell
angle by a tiny amount (e.g. 90.001 instead of 90.).  I think I've
tracked this down correctly to a bug in the CGO drawing routine.  I've
just written to Warren about, but in the meantime I've added a
workaround within the two scripts that takes care of it.

Anyone interested in using these script should get the new versions of

from my web site.

Robert L. Campbell, Ph.D.                         <>
Senior Research Associate                            phone: 613-533-6821
Dept. of Biochemistry, Queen's University,             fax: 613-533-2497
Kingston, ON K7L 3N6  Canada
    PGP Fingerprint: 9B49 3D3F A489 05DC B35C  8E33 F238 A8F5 F635 C0E2

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