Save this:
from cctbx.development import random_structure
from cctbx import sgtbx
rs = random_structure.xray_structure(
space_group_info=sgtbx.space_group_info(symbol="P212121"),
unit_cell=(20,30,40,90,90,90),
elements="random",
n_scatterers=10)
rs.show_summary()
rs.show_scatterers()
Then:
cctbx.python filename
You will need cctbx, either as included in CCP4 or phenix,
or the bare libraries from cctbx.sf.net -> Downloads.
There are many more options to direct the generation of the random structure.
See cctbx/development/random_structure.py:
http://cci.lbl.gov/cctbx_sources/cctbx/development/random_structure.py
Around the middle of the file, "class xray_structure"
________________________________
From: "Mueller, Juergen-Joachim" <[log in to unmask]>
To: [log in to unmask]
Sent: Friday, November 28, 2008 1:59:32 AM
Subject: [ccp4bb] Program to fill unitcell randomly
Program to fill unitcell randomly
Dear all,
does anybody know a program to
fill an unit cell a,b,c randomly by an arbitrary number
of spheres (atoms)?
Thank you for help,
Juergen
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