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.