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HBNetEnergy.cc File Reference

An EnergyMethod that gives a bonus for hydrogen bond networks, which ramps nonlinearly with the size of the networks. More...

#include <core/pack/guidance_scoreterms/hbnet_energy/HBNetEnergy.hh>
#include <core/pack/guidance_scoreterms/hbnet_energy/HBNetEnergyCreator.hh>
#include <core/scoring/methods/EnergyMethod.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/ScoringManager.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueType.hh>
#include <core/pose/Pose.hh>
#include <core/pose/symmetry/util.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/conformation/symmetry/util.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/constraints/ConstraintSet.hh>
#include <core/select/residue_selector/ResidueSelector.hh>
#include <core/chemical/AtomType.hh>
#include <basic/options/option.hh>
#include <basic/options/keys/score.OptionKeys.gen.hh>
#include <basic/database/open.hh>
#include <basic/Tracer.hh>
#include <basic/citation_manager/UnpublishedModuleInfo.hh>
#include <utility/io/ozstream.hh>
#include <utility/io/izstream.hh>
#include <utility/string_util.hh>
#include <utility/file/file_sys_util.hh>
#include <utility/numbers.hh>
#include <utility/vector1.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/graph/Graph.hh>
#include <utility/graph/graph_util.hh>

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::pack
 
 core::pack::guidance_scoreterms
 
 core::pack::guidance_scoreterms::hbnet_energy
 

Macros

#define HBNETENERGY_HBOND_DIST_CUTOFF_SQ   6.25
 

Functions

static basic::Tracer core::pack::guidance_scoreterms::hbnet_energy::TR ("core.pack.guidance_scoreterms.hbnet_energy.HBNetEnergy")
 

Detailed Description

An EnergyMethod that gives a bonus for hydrogen bond networks, which ramps nonlinearly with the size of the networks.

This energy method is inherently not pairwise decomposible. However, it is intended for very rapid calculation, and has been designed to plug into Alex Ford's modifications to the packer that permit it to work with non-pairwise scoring terms. It has also been modified to permit sub-regions of a pose to be scored.

Author
Vikram K. Mulligan (vmull.nosp@m.ig@u.nosp@m.w.edu).

Macro Definition Documentation

#define HBNETENERGY_HBOND_DIST_CUTOFF_SQ   6.25