nmrspinlabel_util.cc File Reference

utility functions for working with NMRSpinlabel class used both in PCSEnergy and PREEnergy More...

#include <protocols/nmr/nmrspinlabel_util.hh>
#include <core/scoring/nmr/NMRSpinlabel.hh>
#include <core/scoring/nmr/NMRDummySpinlabelEnsemble.hh>
#include <core/types.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/conformation/Residue.hh>
#include <core/pose/Pose.hh>
#include <core/pose/symmetry/util.hh>
#include <core/pack/make_symmetric_task.hh>
#include <core/pack/packer_neighbors.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/rotamer_set/BumpSelector.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <utility/exit.hh>
#include <utility/vector1.hh>
#include <utility/graph/Graph.hh>
#include <numeric/random/random.hh>
#include <string>
#include <iostream>
#include <algorithm>

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

Functions
static basic::Tracer	protocols::nmr::TR ("protocols.nmr.nmrspinlabel_util")
WeightCoordVector	protocols::nmr::filter_spinlabel_ensemble_by_packerenergy (core::pose::Pose const &pose, core::scoring::nmr::NMRSpinlabel &spinlabel, core::Size const spinlabel_position)
	energetic filter for spinlabel ensemble More...
core::PackerEnergy	protocols::nmr::bump_check (core::conformation::ResidueCOP rotamer, core::Size resid, core::scoring::ScoreFunction const &sf, core::pose::Pose const &pose, core::pack::task::PackerTask const &task, utility::graph::GraphCOP packer_neighbor_graph)
	computes the bump energy of a spinlabel conformer More...

Detailed Description

utility functions for working with NMRSpinlabel class used both in PCSEnergy and PREEnergy

last Modified: 09/24/17

Author

Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)