Implement reindexing against a reference file (pdb, mtz, cif) in dials.reindex #2420
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rjgildea
approved these changes
May 31, 2023
Fix a few logging issues
Co-authored-by: Richard Gildea <rjgildea@users.noreply.github.com>
Add missing wavelength in cosym reference calculation, and ksol, bsol when d_min given
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After further thought and testing, I'm not sure if what I was trying to do is particularly robust. As the data are unscaled, it does not become reliable to calculate a cc against the reference (I was trying to do this on the expt and refl file data to avoid the symmetry transformations, but then the intensities haven't even had the normalisation applied). I think we can achieve what we want by a simple call to |
jbeilstenedmands
changed the title
This was referenced Jun 1, 2023
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Due to the series of cell transformations in cosym, when a reference dataset is given, the indexing mode can change, meaning that the final data are not reindexed into the correct mode for some use cases. This PR introduces a final test on the reindexed data, to calculate the CC with the reference dataset (in its true symmetry, without any cell reduction), and applying a final reindexing to the whole dataset to be in the most consistent indexing mode.
A few logging changes are required in dials.reindex as a side effect.