This PR moves around where the creation of the grouped refinement file is made - as we only use it during our second set of refinement, sometimes some conformers are collapsed or removed during the coordinate only refinement.
This pulls the function from qFit protein and now uses it as a standalone function within scripts/post and changes the x-ray refinement file.
[X] Will your PR merge into the dev branch?
Exceptions will be made for urgent bugfixes.
[X] Have you forked from dev?
If not, please rebase your PR onto the most recent dev tip.
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Pull Request Checklist
This PR moves around where the creation of the grouped refinement file is made - as we only use it during our second set of refinement, sometimes some conformers are collapsed or removed during the coordinate only refinement.
This pulls the function from qFit protein and now uses it as a standalone function within scripts/post and changes the x-ray refinement file.
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'