Jack Greisman

For reference, here is an updated link with alternate origins for each spacegroup: https://www.ccp4.ac.uk/html/alternate_origins_allgroups.html

Here's a short snippet that uses `gemmi` to classify spacegroups as polar, and checks it against the 530 spacegroup settings in `sgtbx` -- mostly adding this here in case it...

Just to close up this discussion -- as per the above, a good way to think of this is as an image registration problem. Conveniently, scikit-image supports this and the...

I like the plan for 1 -- I think `DataSet.reindexing_ops()` is fine. It doesn't necessarily need a supporting `utils` method because it's already a one-liner to `gemmi`. For two, I...

`reindex_like_ref(dataset, reference, ...)` is my preference

Thanks for adding some more info, @wojdyr. In this case, I will include a call to `DataSet.is_isomorphous()` in this function to enforce that `dataset` and `reference` have similar unit cell...

Regarding `DataSet.reindexing_ops`, I could imagine implementing this in two ways: 1) bound method or 2) attribute. The rationale for making it an attribute is that it doesn't depend on anything...

Sounds good -- I agree that a method name should get an action verb. My intent for this function/attribute is to support only merohedral twinning laws (source of indexing ambiguity)....

fair enough -- at the end of the day these are just convenience methods that call to `gemmi` and simplify the API a bit

I agree with your take of prioritizing 32-bit dtypes where possible