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Revisions №60061

branch: master 「№60061」
Commited by: Vikram K. Mulligan
GitHub commit link: 「352681675b0dc6ac」 「№2946」
Difference from previous tested commit:  code diff
Commit date: 2018-02-20 21:05:03

Merge pull request #2946 from RosettaCommons/vmullig/hbnet_energy_options Add alternative ramping options for the HBNet energy The HBNet energy currently gives a quadratically-ramping bonus for larger and larger hydrogen bond networks. @basantab observed that this results in giant hydrogen bond networks if there is any way at all to form these, at the expense of bad packing or other undesirable features. A "diminishing returns" ramping function might be better. This pull request adds options for linear, logarithmic, and square root ramping. It also adds an option for a maximum network size, beyond which there's no bonus. Tasks: - [x] Add enum for the new ramping types. - [x] Add different calculators for the bonus function. - [x] Add means for setting ramping type from flags. - [x] Add means for setting ramping type from RosettaScripts. - [x] Unit tests for different ramping types. - [x] Add option for max network size. - [x] Modify calculator for max network size. - [x] Add means for setting max network size from flags. - [x] Add means for setting max network size from RosettaScripts. - [x] Unit tests for max network size. - [x] Documentation for ramping types. - [x] Documentation for max network size. - [x] Beauty.

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