[PyMOL] Question about crystallographic symmetry

[Michael G. L. <ml...@um...>]

Hi,

I'm looking at a PDB file which, due to symmetry, only provides me with
part of the unit cell (in this case I'm looking at 1HHP, which is a
dimer but only gives coordinates for the monomer, but I've run across the
problem before).  I'd like to see the full unit cell.  I understand that I
can use symexp to create symmetry related objects within a certain
distance, but I'd like to be able to say "give me the unit cell."

I noticed that the online manual
(http://pymol.sourceforge.net/html/S0400xtal.html#10) says "Currently that
information can only be provided to PyMOL as a CRYST1 record in the PDB
file, which includes the correct space group identifier. However, it would
be only a minor development task to add a means of assigning unit-cell and
symmetry to any molecule object directly from the API."

So, two questions:

1) Can PyMOL already do what I want?
2) If not, and if it's "only a minor development task," could someone give
me some pointers for how to do it so that I can code it up myself?

thanks,

-michael

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