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Revisions №60179

branch: master 「№60179」
Commited by: Rocco Moretti
GitHub commit link: 「ffc403b9b5447e03」 「№3145」
Difference from previous tested commit:  code diff
Commit date: 2018-04-26 16:32:20

Merge pull request #3145 from RosettaCommons/roccomoretti/centroid_autosetupmetal Make auto_setup_metals work with centroid mode. Enable the relevant metapatches in centroid mode, as well as enabling the automatic centroid-mode residue type generation to work with connected residues. (Like sidechain-bound metalbinding residues.) The established covalent connections and constraints from fullatom mode should transfer to centroid mode. For connections/constraints to sidechain atoms, a special all heavyatom-present residue will be created. While this allows maintaining and round-tripping the constraints/connections through centroid mode, there's limitations on scoring/sampling in centroid mode. For scoring,the lack of a CEN atom results in differences in how the residue is scored versus a non-sidechain-metalbinding residue. For sampling, the lack of sidechain flexibility in centroid mode protocols may result in rejection of otherwise-acceptable conformations, due to the presence of the inflexible metalbinding sidechain. (Both of these should be minimal if you're not sampling directly in the vicinity of the metalbinding atom.)