Rosetta 3.4
Public Types | Public Member Functions
core::pack::interaction_graph::SurfaceEnergy 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. More...

#include <SurfaceEnergy.hh>

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List of all members.

Public Types

typedef
scoring::methods::ContextDependentOneBodyEnergy 
parent

Public Member Functions

 SurfaceEnergy ()
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.

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.

SurfaceEnergy


Member Typedef Documentation


Constructor & Destructor Documentation

core::pack::interaction_graph::SurfaceEnergy::SurfaceEnergy ( )

Referenced by clone().


Member Function Documentation

scoring::methods::EnergyMethodOP core::pack::interaction_graph::SurfaceEnergy::clone ( ) const [virtual]
void core::pack::interaction_graph::SurfaceEnergy::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_surface_energy(), core::pose::Pose::energies(), core::pack::interaction_graph::SurfacePotential::get_instance(), core::scoring::surface, and core::scoring::Energies::use_nblist().

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

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