Cosym: filter out experiments with inconsistent unit cells #1380
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@@ Coverage Diff @@
## master #1380 +/- ##
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+ Coverage 64.60% 64.62% +0.01%
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Files 616 616
Lines 69866 69912 +46
Branches 9546 9560 +14
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+ Hits 45140 45182 +42
- Misses 22952 22955 +3
- Partials 1774 1775 +1 |
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ndevenish
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Fix occassional issue in cosym/multiplex where a given unit cell passes
through the initial unit cell clustering, but the
change_of_basis_ops_to_minimum_cell() function isn't able to identify
consistent cb_ops to minimum cell because the input unit cells don't map
to the same highest symmetry subgroup.
New algorithm for change_of_basis_ops_to_minimum_cell():
1. Compute metric_subgroups for all experiments
2. Choose as target space group the most common highest symmetry subgroup
compatible with each experiment
3. If no compatible subgroup exists for a given experiment then set the
returned cb_op for this experiment as None
4. In cosym, filter out experiments with a cb_op of None
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ndevenish
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- ``dials.scale``: Prevent discarding of resolution limits in rare cases, which could cause incorrect symmetry determination, and worse results. (#1378) - ``dials.cosym``: filter out experiments with inconsistent unit cells (#1380) - Internally slicing experiments now works if image range doesn't start at 1 (#1383) - Restore missing I/sigma(I) resolution estimate log output (#1384) - ``dials.image_viewer``: "Save As" button now works, for single panels - Fix developer ``libtbx.precommit`` installation error (#1375
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Fix occassional issue in cosym/multiplex where a given unit cell passes through the initial unit cell clustering, but the
change_of_basis_ops_to_minimum_cell()function isn't able to identify consistent cb_ops to minimum cell because the input unit cells don't map to the same highest symmetry subgroup.New algorithm for
change_of_basis_ops_to_minimum_cell():metric_subgroupsfor all experimentsNoneNone