[phenixbb] getting the crystal form

Nathaniel Echols nechols at lbl.gov
Thu Aug 11 11:47:58 PDT 2011

On Thu, Aug 11, 2011 at 11:39 AM, Bradley Hintze
<bradley.hintze at duke.edu> 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


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