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Revisions №60240

branch: master 「№60240」
Commited by: Vikram K. Mulligan
GitHub commit link: 「4e66e589974641d9」 「№3222」
Difference from previous tested commit:  code diff
Commit date: 2018-06-01 20:17:42

Merge pull request #3222 from RosettaCommons/vmullig/add_trigonal_pyramidal_or_planar_metals Add support for trigonal planar and trigonal pyramidal metal coordination to the CrosslinkerMover This pull request will allow the `CrosslinkerMover` to place trigonal pyramidal or trigonal planar metals. Tasks: - [x] This pull request is branched off of pull request #3216, so that one must be merged first. - [x] Add new helpers (`TrigonalPlanarMetal_Helper` and `TrigonalPyramidalMetal_Helper`). - [x] Update names. - [x] Update `TrigonalPlanarMetal_Helper`'s bond angles, expected symmetries, _etc._ - [x] Add improper dihedrals for planarity. - [x] Update `TrigonalPyramidalMetal_Helper`'s bond angles, expected symmetries, _etc._ - [x] Tie in to `CrosslinkerMover`. - [x] Tie in to `SimpleCycpepPredictApplication`. - [x] Integration tests: - [x] For `TrigonalPlanarMetal_Helper`: - [x] Asymmetric case - [x] Update this. - [x] C3-symmetric case - [x] Fix this. - [x] With `simple_cycpep_predict`, quasi-C3-symmetric case. - [x] For `TrigonalPyramidalMetal_Helper`: - [x] Asymmetric case - [x] C3-symmetric case - [x] With `simple_cycpep_predict`, quasi-C3-symmetric case. - [x] Caught a little bug in the filtering steps performed by the `Metal_HelperBase` class. - [x] Remove temporary `std::cout` line in `TrigonalPlanarMetal_Helper`. - [x] Beauty. - [x] Update `CrosslinkerMover` documentation. - [x] Update `simple_cycpep_predict` application documentation. @csykang @ralphcacho @srgerb