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Revisions №58702

branch: master 「№58702」
Commited by: Vikram K. Mulligan
GitHub commit link: 「9ef7ab3ee934639c」 「№1349」
Difference from previous tested commit:  code diff
Commit date: 2016-05-23 00:09:27

Merge pull request #1349 from RosettaCommons/vmullig/oversatisfied Add a filter for hydrogen bond acceptors with too many hydrogen bonds Rosetta's scorefunction poorly accounts for cases in which too many hydrogen bond donors are trying to bond to a single hydrogen bond acceptor (e.g. three amide protons hydrogen bonding to a single carbonyl oxygen). This is largely because of the pairwise-decomposible hydrogen bonding score terms, which can't be aware of any other interactions the residues in question are making with a third body. This filter is intended to flag these cases. Tasks: - Create the .cc, .hh, .fwd.hh, and Creator.hh files (using Jared's handy script). - Write the parse_my_tag: - Private member var (core::Size), initialization, getter, and setter for allowed number of oversaturated acceptors. - Private member var (bool), initialization, getter, and setter for whether we're just counting backbone. - Private member var (core::Real), initialization, getter, and setter for the energy threshold for counting something as an h-bond. - Private member vars (ResidueSelectorCOPs), initialization, getter, and setter for two optional selectors for the hydrogen bond acceptor residues and hydrogen bond donor residues. - Write the apply() function. - Peripheral functions -- report() and whatnot. - Unit test. - Debug. - Integration test. - Documentation. - Beauty.

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