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

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rjgildea opened this issue Dec 6, 2019 · 0 comments
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dials.symmetry Change of basis yields non-integral Miller index error #1064

rjgildea opened this issue Dec 6, 2019 · 0 comments
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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 [email protected]: 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)
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