[cctbxbb] cctbx.miller problem

李选选 lixx11 at csrc.ac.cn
Tue Dec 5 01:01:21 PST 2017

> 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 <http://img.chem.ucl.ac.uk/sgp/large/227az2.htm>. 
> Looking forward to your response.
> Thanks,
> Xuanxuan

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