Re: [cctbxbb] cctbx.miller problem

Hi Peter, Will the command ms.expand_to_P1() do the trick to generate all symmetry peaks? Best, Haiguang On Wed, Dec 6, 2017 at 2:13 AM, Peter Zwart wrote:

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 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

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