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You could try this script.
If you have the latest version of ccp4 with cctbx included, it should work.
Save it as cell_info.py and run it using
cctbx.python cell_info.py --symmetry=my_pdb_file.brk
The --symmetry keyword extracts symmetry info from pdb files as well as
a reflection files.
HTH
Peter
------------------------------------------------------------------------------
from cctbx import uctbx
from iotbx.option_parser import iotbx_option_parser
import sys, os
def cell_info( args ):
command_line = (
iotbx_option_parser(
usage="cell_info [options]",
description="Give unit cell and space group information.")
.enable_symmetry_comprehensive() # this brings in the --symmetry,
--unit_cell and --space_group keyword
).process(args=args)
if len(args)==0:
command_line.parser.show_help()
return
if command_line.symmetry.unit_cell() is None:
command_line.parser.show_help()
return
command_line.symmetry.show_summary()
current_cell = command_line.symmetry.unit_cell()
print "Unit cell volume: ", current_cell.volume()
print "Number of sym. ops. : ",
command_line.symmetry.space_group().order_z()
print "Asu volume : ",
current_cell.volume()/command_line.symmetry.space_group().order_z()
if (__name__ == "__main__"):
cell_info(sys.argv[1:])
------------------------------------------------------------------------------
Anastassis Perrakis wrote:
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*** CCP4 home page http://www.ccp4.ac.uk ***
hi there -
could anyone point me out to a ccp4 program that as part of its output
it also lists the volume of the AU using a valid pdb file as the only
input ?
(somehow my 'obvious' choices pdbset/contact did not seem to include
that as output).
Tassos
