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RosettaCommons / rosetta

The Rosetta Bio-macromolecule modeling package.
https://www.rosettacommons.org
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Rmsd in smallmol docking #95

Open Hackefleisch opened 1 month ago

Hackefleisch commented 1 month ago

This PR does two things:

  1. It fixes the RMSD accept/reject option in the TransformMover. The old version did not square the distances and was not automorphic. The new version simply uses the Rosetta automorphic rmsd function. Additionally, there is now an informative print to tell a user how many moves were rejected due to rmsd criteria.
  2. The RMSD criteria is copied 1 to 1 to the HighResMover and follows the same functionality.

Both changes are useful to limit docking exploration during execution towards the starting position and enforces local refinements.