[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
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