BuriedUnsatHbondFilter.hh File Reference

filter to report buried polar atoms that are not satisfied by hydrogen bonds More...

#include <protocols/simple_filters/BuriedUnsatHbondFilter.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/filters/Filter.hh>
#include <utility/tag/Tag.fwd.hh>
#include <basic/datacache/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/select/residue_selector/ResidueSelector.hh>
#include <core/id/AtomID_Map.hh>

Classes
class	protocols::simple_filters::BuriedUnsatHbondFilter
	filters based on an upper bound # of buried unsatisfied polar residues More...

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::simple_filters

Detailed Description

filter to report buried polar atoms that are not satisfied by hydrogen bonds

significantly updated in 2017 to have more generous definition of h-bonds (previously, legit h-bonds were excluded because of sfxn exceptions); users can now choose between legacy SASA and VSASA for burial; poses with more than 3 chains now supported; the way unsats are counted and reported is now different (before, all unsats were counted as equal, which is misleading); users can choose different reporting behaviours; the Filter is now Symmetry compatible, and users can pass sym_dof_names as in Jacob Bale's earlier modified filter; users can still use ddG-style behavior if desired; legacy options can be restored by setting legacy=true, but this is only recommended for benchmarking purposes

Author

Sarel Fleishman (sarel.nosp@m.f@u..nosp@m.washi.nosp@m.ngto.nosp@m.n.edu), Jacob Corn (jecor.nosp@m.n@u..nosp@m.washi.nosp@m.ngto.nosp@m.n.edu)

Scott Boyken (sboyk.nosp@m.en@g.nosp@m.mail..nosp@m.com), major updates and refactoring