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HBNetEnergy.hh File Reference

Headers for 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.fwd.hh>
#include <core/scoring/annealing/ResidueArrayAnnealableEnergy.hh>
#include <core/scoring/methods/EnergyMethod.hh>
#include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/chemical/ResidueProperty.hh>
#include <core/scoring/TenANeighborGraph.hh>
#include <core/types.hh>
#include <map>
#include <string>
#include <utility/vector1.hh>

Classes

class  core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergy
 HBNetEnergy, an EnergyMethod that gives a bonus for hydrogen bond networks, which ramps nonlinearly with the size of the networks. This class is derived from base class WholeStructureEnergy, which is meaningful only on entire structures. These EnergyMethods do all of their work in the "finalize_total_energy" section of scorefunction evaluation. More...
 

Namespaces

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

Enumerations

enum  core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRamping {
  core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRampQuadratic =1, core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRampLinear, core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRampLogarithmic, core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRampSquareRoot,
  core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRampINVALID, core::pack::guidance_scoreterms::hbnet_energy::HBNetEnergyRamp_end_of_list = HBNetEnergyRampINVALID
}
 Allowed types of HBNetEnergy rampings. More...
 

Detailed Description

Headers for 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).