support ccp4 convention in add_rfree function

rs-station / reciprocalspaceship

Tools for exploring reciprocal space

https://rs-station.github.io/reciprocalspaceship/

MIT License

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support ccp4 convention in add_rfree function #154

Closed minhuanli closed 2 years ago

minhuanli commented 2 years ago

It seems useful to make rs.utils.add_rfree function also support ccp4 convention rfree flags.

Can add a boolean argument named ccp4_convention default False. When set to True, change the column name to FreeR_flag and convert value 0 to be test set.

minhuanli commented 2 years ago

Is there any specific issue should be considered with this new tiny extension? If not, I am happy to make this happen and create a PR.

JBGreisman commented 2 years ago

I think that this seems reasonable, but I will need to look into it a bit to see if there are any gotchas here. I think your suggestion all sounds worthwhile though to ensure we support both CCP4/Phenix formats.

minhuanli commented 2 years ago

Related PR has been opened, once reviewed and merged, this issue can be closed.