Rosetta 3.4
Public Types | Public Member Functions
core::pack::interaction_graph::HPatchEnergy Class Reference

Defines a (pseudo) context-dependent one-body surface energy. Really, this class is only being used as a hack for the optE protocol so that the non-PD surface energy can be optimized together with the other PD-terms. The difference from this energy method from the plain SurfaceEnergy method is that it calculates the patch area using methods in sasa.cc instead of using average values. This new method also uses a new approach for finding which residues to include in a patch, not just all residues within 10A. More...

#include <HPatchEnergy.hh>

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List of all members.

Public Types

typedef
scoring::methods::ContextDependentOneBodyEnergy 
parent

Public Member Functions

 HPatchEnergy ()
virtual
scoring::methods::EnergyMethodOP 
clone () const
virtual void setup_for_scoring (pose::Pose &pose, scoring::ScoreFunction const &) const
virtual void residue_energy (conformation::Residue const &rsd, pose::Pose const &, scoring::EnergyMap &) const
 Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).
virtual void finalize_total_energy (pose::Pose &pose, scoring::ScoreFunction const &, scoring::EnergyMap &totals) const
 called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call.
void indicate_required_context_graphs (utility::vector1< bool > &) const
 Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed.
virtual core::Size version () const
 Return the version of the energy method.

Detailed Description

Defines a (pseudo) context-dependent one-body surface energy. Really, this class is only being used as a hack for the optE protocol so that the non-PD surface energy can be optimized together with the other PD-terms. The difference from this energy method from the plain SurfaceEnergy method is that it calculates the patch area using methods in sasa.cc instead of using average values. This new method also uses a new approach for finding which residues to include in a patch, not just all residues within 10A.

HPatchEnergy


Member Typedef Documentation


Constructor & Destructor Documentation

core::pack::interaction_graph::HPatchEnergy::HPatchEnergy ( )

Referenced by clone().


Member Function Documentation

scoring::methods::EnergyMethodOP core::pack::interaction_graph::HPatchEnergy::clone ( ) const [virtual]
void core::pack::interaction_graph::HPatchEnergy::finalize_total_energy ( pose::Pose pose,
scoring::ScoreFunction const &  sfxn,
scoring::EnergyMap total_energy 
) const [virtual]

called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call.

called at the end of energy evaluation

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pack::interaction_graph::SurfacePotential::compute_pose_hpatch_score(), core::pose::Pose::energies(), core::pack::interaction_graph::SurfacePotential::get_instance(), core::scoring::hpatch, and core::scoring::Energies::use_nblist().

void core::pack::interaction_graph::HPatchEnergy::indicate_required_context_graphs ( utility::vector1< bool > &  context_graphs_required) const [inline, virtual]

Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed.

Implements core::scoring::methods::EnergyMethod.

void core::pack::interaction_graph::HPatchEnergy::residue_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
scoring::EnergyMap emap 
) const [virtual]

Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).

Implements core::scoring::methods::ContextDependentOneBodyEnergy.

void core::pack::interaction_graph::HPatchEnergy::setup_for_scoring ( pose::Pose pose,
scoring::ScoreFunction const &   
) const [virtual]
core::Size core::pack::interaction_graph::HPatchEnergy::version ( ) const [virtual]

Return the version of the energy method.

Implements core::scoring::methods::EnergyMethod.


The documentation for this class was generated from the following files:
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