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SymUnsatHbondFilter.cc File Reference

Determine the number of unsatified hydrogen bonds at an interface Works with both symmetric and asymmetric poses. More...

#include <protocols/matdes/SymUnsatHbondFilter.hh>
#include <protocols/matdes/SymUnsatHbondFilterCreator.hh>
#include <basic/Tracer.hh>
#include <utility>
#include <utility/string_util.hh>
#include <utility/tag/Tag.hh>
#include <ObjexxFCL/format.hh>
#include <protocols/jd2/util.hh>
#include <core/pose/Pose.hh>
#include <core/pose/PDBInfo.hh>
#include <core/pose/symmetry/util.hh>
#include <basic/datacache/DataMap.hh>
#include <protocols/rosetta_scripts/util.hh>
#include <protocols/rigid/RigidBodyMover.hh>
#include <core/pose/metrics/CalculatorFactory.hh>
#include <core/pose/metrics/PoseMetricCalculatorBase.hh>
#include <basic/MetricValue.hh>
#include <protocols/simple_pose_metric_calculators/BuriedUnsatisfiedPolarsCalculator.hh>
#include <core/chemical/ResidueConnection.hh>
#include <core/conformation/symmetry/SymDof.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/conformation/symmetry/util.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/id/AtomID_Map.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/in.OptionKeys.gen.hh>
#include <basic/options/keys/out.OptionKeys.gen.hh>
#include <core/import_pose/import_pose.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::matdes
 

Functions

static basic::Tracer protocols::matdes::TR ("protocols.matdes.SymUnsatHbondFilter")
 

Detailed Description

Determine the number of unsatified hydrogen bonds at an interface Works with both symmetric and asymmetric poses.

Note: the BuriedUnsatHbondFilter does not work properly for symmetric poses. Options: “jump”: defaults to 1 and “threshold”: defaults to 20. Takes the current pose, gets the dofs, uses the RigidBodyTransMover to translate the pose into its unbound state (Note: does not repack in unbound state), goes through every heavy atom in the asymmetric unit and finds cases where a polar is considered buried in the bound state, but not in the unbound state. The output includes the number of unsatisfied hydrogen bonds, the specific residues and atoms that are unsatisfied, and a formatted string for easy selection in pymol.S

example usage: <SymUnsatHbonds name="uhb" jump="1" cutoff="20">

Author
Jacob Bale (balej.nosp@m.@u.w.nosp@m.ashin.nosp@m.gton.nosp@m..edu)