[cctbxbb] crystal packing/unit cell question

Nat Echols nathaniel.echols at gmail.com
Thu Nov 3 07:54:50 PDT 2011

2011/11/3 Jan Marten Simons <marten at xtal.rwth-aachen.de>

> 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[.

Two questions:

1) isn't this a method of the X-ray structure object, not one of the PDB
2) won't it split up molecules to keep the sites all inside the unit cell?

I'm getting annoyed that it's not easier to do this kind of lattice
generation for proteins, so I may just try coding it myself later today or
tomorrow.  (I'd like to figure out something analogous to the 'symexp'
function in PyMOL, but I think that's a little more work.)

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