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Revisions №115

branch: release 「№115」
Commited by: Vikram K. Mulligan
GitHub commit link: 「8a434aa1028a4928」 「№1671」
Difference from previous tested commit:  code diff
Commit date: 2016-09-29 18:46:07

Merge pull request #1671 from RosettaCommons/vmullig/simple_cycpep_predict_features Adding needed features to simple_cycpep_predict application Tasks: - Add options for torsion/angle/length space relaxation with: - Flexible bond angles. - Flexible bond angles and bond lengths. - Add option for full Cartesian-space relaxation. - Have the above options actually trigger appropriate rounds of relaxation. - Bond angles. - Bond angles + bond lengths. - Cartesian-space relaxation. - Integration tests for the above. - Add output of number of cis-peptide bonds. - Plus unit test for sorting by cis-peptide bond count. - Add hard energy cutoff for output. - Add to one integration test. - Turn cis-pro sampling on by default. (Do this last, after confirming that above changes do not change existing behaviour of integration tests.) - Disable cis-pro sampling explicitly in existing integration tests that did not sample cis-pro before. - Documentation. - Beauty.