[cctbxbb] cctbx.miller problem
Peter Zwart
PHZwart at lbl.gov
Tue Dec 5 10:13:10 PST 2017
Hi Xuanxuan,
This:
from cctbx import miller
import cctbx
from cctbx import crystal
ms = miller.build_set(
crystal_symmetry=crystal.symmetry(
space_group_symbol='Fd-3m',
unit_cell=(5.4307,5.4307,5.4307,90.00,90.0,90.00)),
anomalous_flag=False,
d_min=0.4)
for hkl in ms.indices():
print hkl
gives:
(0, 2, 2)
.
.
.
(1, 3, 3)
etc
2,2,0 is related by symmetry to 0,2,2
HTH-P
On 5 December 2017 at 01:01, 李选选 <lixx11 at csrc.ac.cn> wrote:
>
> Dear cctbx developers,
>
> I’m Xuanxuan, and I’m using cctbx to develop a crystallography-related
> algorithm. Recently, I found there is something wrong when I use miller
> package to generate miller indices for given space group and unit cell
> parameters. Maybe it’s my mistake, or it’s a bug.
>
> Here are some details. I just use the following code to generate a list of
> miller indices for a Fd-3m crystal.
>
> ms = miller.build_set(
> crystal_symmetry=crystal.symmetry(
> space_group_symbol='Fd-3m',
> unit_cell=(5.4307,5.4307,5.4307,90.00,90.0,90.00)),
> anomalous_flag=False,
> d_min=0.4)
>
> And I found some reflections are missing, like 220, 311, which should
> exist according to the reflection conditions listed in this page
> http://img.chem.ucl.ac.uk/sgp/large/227az2.htm.
>
> Looking forward to your response.
>
> Thanks,
> Xuanxuan
>
>
>
> _______________________________________________
> cctbxbb mailing list
> cctbxbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/cctbxbb
>
>
--
-----------------------------------------------------------------
P.H. Zwart
Staff Scientist
Molecular Biophysics and Integrated Bioimaging &
Center for Advanced Mathematics for Energy Research Applications
Lawrence Berkeley National Laboratories
1 Cyclotron Road, Berkeley, CA-94703, USA
Cell: 510 289 9246
PHENIX: http://www.phenix-online.org
CAMERA: http://camera.lbl.gov/
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/cctbxbb/attachments/20171205/1a784a85/attachment.htm>
More information about the cctbxbb
mailing list