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>

Inheritance diagram for core::pack::interaction_graph::SurfaceEnergy:

Collaboration diagram for core::pack::interaction_graph::SurfaceEnergy:

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.

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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

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Member Typedef Documentation

typedef scoring::methods::ContextDependentOneBodyEnergy core::pack::interaction_graph::SurfaceEnergy::parent

Reimplemented from core::scoring::methods::ContextDependentOneBodyEnergy.

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Constructor & Destructor Documentation

core::pack::interaction_graph::SurfaceEnergy::SurfaceEnergy

(

)

Referenced by clone().

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Member Function Documentation

scoring::methods::EnergyMethodOP core::pack::interaction_graph::SurfaceEnergy::clone

(

)

const [virtual]

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

References SurfaceEnergy().

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]

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

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

• src/core/pack/interaction_graph/SurfaceEnergy.hh
• src/core/pack/interaction_graph/SurfaceEnergy.cc