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 <PHZwart@lbl.gov> 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 <lixx11@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

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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/

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