Rosetta  2021.16
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BuriedUnsatHbondFilter.cc File Reference

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

#include <protocols/simple_filters/BuriedUnsatHbondFilter.hh>
#include <protocols/simple_filters/BuriedUnsatHbondFilterCreator.hh>
#include <core/pose/Pose.hh>
#include <basic/Tracer.hh>
#include <utility/tag/Tag.hh>
#include <basic/datacache/DataMap.hh>
#include <protocols/rosetta_scripts/util.hh>
#include <protocols/rigid/RigidBodyMover.hh>
#include <core/scoring/atomic_depth/util.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <basic/MetricValue.hh>
#include <protocols/simple_pose_metric_calculators/BuriedUnsatisfiedPolarsCalculator.hh>
#include <core/pack/task/TaskFactory.hh>
#include <protocols/scoring/Interface.hh>
#include <protocols/scoring/InterfaceInfo.hh>
#include <core/conformation/Residue.hh>
#include <core/pose/symmetry/util.hh>
#include <core/pose/util.tmpl.hh>
#include <core/pose/subpose_manipulation_util.hh>
#include <core/conformation/symmetry/util.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/conformation/symmetry/SymDof.hh>
#include <core/select/residue_selector/ResidueSelector.hh>
#include <core/select/residue_selector/util.hh>
#include <protocols/jd2/Job.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/options/keys/pose_metrics.OptionKeys.gen.hh>
#include <basic/options/keys/bunsat_calc2.OptionKeys.gen.hh>
#include <utility/tag/XMLSchemaGeneration.hh>
#include <protocols/filters/filter_schemas.hh>

Namespaces

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

Functions

static basic::Tracer protocols::simple_filters::buried_unsat_hbond_filter_tracer ("protocols.simple_filters.BuriedUnsatHbondFilter")
 

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