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rs-station / reciprocalspaceship

Tools for exploring reciprocal space
https://rs-station.github.io/reciprocalspaceship/
MIT License
28 stars 12 forks source link

`rs.utils.copy_rfree()` should take `rfree_key` argument #159

Closed dennisbrookner closed 2 years ago

dennisbrookner commented 2 years ago

I just ran into a situation where I had to manually rename columns before using rs.utils.copy_rfree(), because the function does not accept a custom column name. I think this call should become:

copy_rfree(dataset, dataset_with_rfree, rfree_key="R-free-flags", inplace=False)

"R-free-flags", the Phenix naming convention, is a sensible default value for rfree_key.

I feel similarly, though less strongly, that rs.utils.add_rfree() should also accept the rfree_key argument. I think this is relevant to the changes proposed in #154; I'm raising this as a separate issue because it is a quicker fix that I can tackle first.

JBGreisman commented 2 years ago

Yep -- this proposed change seems reasonable to me.