Re: [phenixbb] getting the crystal form

11 Aug 2011

      On Thu, Aug 11, 2011 at 11:39 AM, Bradley Hintze
 wrote:
...
I was wondering if there was a easy way to grab the crystal form for a given
PDB code?
If "easy" includes Python scripting, yes!

from iotbx import crystal_symmetry_from_any
import sys
symm = crystal_symmetry_from_any.extract_from(sys.argv[1])
if (symm is not None) :
  print str(symm.space_group_info())
  print str(symm.unit_cell().parameters())

We might have a command somewhere that will print out this information
too - but this will definitely be the fastest and least complicated
method.

-Nat

Re: [phenixbb] getting the crystal form

Nathaniel Echols