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Revisions №57771

branch: master 「№57771」
Commited by: Labonte
GitHub commit link: 「241e9862a1c591de」 「№426」
Difference from previous tested commit:  code diff
Commit date: 2015-04-04 15:38:21

Merge pull request #426 from RosettaCommons/JWLabonte/sugars/scoring Carbohydrates: 1st Scoring Method for Sugars -- Woo! NEWS: The "CHI energy function", developed by Woods Lab, has been (partially) integrated into Rosetta as the `sugar_bb` term of the scoring function. If the `-include_sugars` flag is used, the weight is set to 1 by default. It has no effect on non-saccharide residues. It acts very similarly to the Ramachandran score term, granting lower scores for phi and psi torsion angles known to be favorable experimentally. The function is thoroughly unit tested. Currently, it only works for the phi angle of sugars, and it doesn't work on branches. Moreover, it is only accurate if the rings are in the 4C1 state. Adding these functionalities will require some additional coding, which I'll include in future pull requests. The carbohydrate integration test now includes testing of the `score_bb` term and shows that it scores and minimizes phi properly. All unit tests pass. carbohydrates integration test changes expected, as they have been expanded. Changes also seen in the database_jd2, database_jd2_io, and features tests, where the `sugar_bb` weight has been added. sweep_respair_energies also changes; I assume it is because of the addition of `sugar_bb`.

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