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Revisions №59841

branch: master 「№59841」
Commited by: Vikram K. Mulligan
GitHub commit link: 「48faf61eaf653c11」 「№2674」
Difference from previous tested commit:  code diff
Commit date: 2017-11-02 13:26:22

Merge pull request #2674 from RosettaCommons/vmullig/spinny_methyls Allow methyl groups in N-methylated amino acids to spin. It turns out that this is necessary to relieve clashes. Tasks: - [x] Modify N-methylation patch for each case. - [x] Check whether any code changes are needed. - [x] Yes -- new chis are not being initialized properly. Fix this. - [x] Check integration test changes. - All changes are expected. The `genkic_ramaprepro_sampling` and `simple_cycpep_predict_nmethyl` integration tests both test N-methyl tryptophan, and the trajectory changes result from the N-methyl group being able to pack and minimize, which is exactly what I hoped to see. - [x] Debug unit test failures. - Done. These were caused by a very tiny floating-point out-of-range issue, where an arccos was being taken on a value that was -1.0000000000002 (resulting in a NaN). Added a bounds check to correct this. - [x] Debug additional unit test failure. - Done. The patch was being applied incorrectly to CYZ. Fixed. @gbhardwaj