Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

dials.symmetry Change of basis yields non-integral Miller index error #1064

Closed
rjgildea opened this issue Dec 6, 2019 · 0 comments
Closed

dials.symmetry Change of basis yields non-integral Miller index error #1064

rjgildea opened this issue Dec 6, 2019 · 0 comments
Assignees
@rjgildea

Comments

@rjgildea
Copy link
Contributor

rjgildea commented Dec 6, 2019

The input symmetry is in space group I23

$ dials.symmetry 21_integrated.*
...
Performing Laue group analysis

Traceback (most recent call last):
  File "/Users/rjgildea/software/cctbx/build/../modules/dials/command_line/symmetry.py", line 484, in <module>
    run()
  File "/Users/rjgildea/software/cctbx/build/../modules/dials/command_line/symmetry.py", line 477, in run
    symmetry(experiments, reflections, params=params)
  File "/Users/rjgildea/software/cctbx/build/../modules/dials/command_line/symmetry.py", line 253, in symmetry
    experiments, reflection_tables, cb_ops
  File "/Users/rjgildea/software/cctbx/build/../modules/dials/command_line/symmetry.py", line 202, in apply_change_of_basis_ops
    refl["miller_index"] = cb_op_inp_min.apply(refl["miller_index"])
RuntimeError: Please report this error to dials-support@lists.sourceforge.net: cctbx Error: Change of basis yields non-integral Miller index.
@rjgildea rjgildea self-assigned this Dec 6, 2019
rjgildea added a commit that referenced this issue Dec 6, 2019
@rjgildea
Eliminate sys absent refl before applying cb_op_to_min
20f88c4 
If reflections are present that should be systematically absent according to
centring this will lead to a "Change of basis yields non-integral Miller index"
error.

Fixes #1064.
@Anthchirp Anthchirp mentioned this issue Dec 11, 2019
Merged
Anthchirp added a commit that referenced this issue Dec 11, 2019
@Anthchirp
DIALS 2.0.4
0252e41 
* dials.image_viewer: fix image loading in Python 3
* dials.reindex / dials.symmetry: more robust reindexing when space group is given
* dials.symmetry: fix for multi-sweep centred data sets (#1037)
* dials.symmetry: eliminate systematic absences before applying change of basis op to minimum cell (#1064)
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@rjgildea rjgildea

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@rjgildea