Refactor of universe creation and applying transformations#93
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hannahbaumann wants to merge 4 commits intormsd_refactor_analysisbasefrom
Open
Refactor of universe creation and applying transformations#93hannahbaumann wants to merge 4 commits intormsd_refactor_analysisbasefrom
hannahbaumann wants to merge 4 commits intormsd_refactor_analysisbasefrom
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hannahbaumann
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Mar 2, 2026
| from ..transformations import Aligner, ClosestImageShift, NoJump | ||
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| def apply_transformations( |
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One could also split this into complex and solvent?
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The
make_Universefunction did two things: Create a Universe for a state and then applying some transformations to it, hard coding selection strings for protein and ligand.Here, I split off the creation of the universe and the applying of transformations into separate steps. This allows passing AtomGroups to the
apply_transformationsfunction. I thought that this might be useful for moving towards a more individualProtocolbased analysis.