core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody Class Reference

#include <OccludedHbondSolEnergy_onebody.hh>

Inheritance diagram for core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody:

Collaboration diagram for core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody:

List of all members.

Public Member Functions
	OccludedHbondSolEnergy_onebody (methods::EnergyMethodOptions const &options, bool const verbose=false)
	OccludedHbondSolEnergy_onebody (OccludedHbondSolEnergy_onebody const &src)
virtual methods::EnergyMethodOP	clone () const
virtual void	setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
virtual void	setup_for_packing (pose::Pose &pose, utility::vector1< bool > const &, utility::vector1< bool > const &) const
virtual void	setup_for_derivatives (pose::Pose &pose, ScoreFunction const &) const
	Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.
virtual void	setup_for_minimizing (pose::Pose &pose, ScoreFunction const &, kinematics::MinimizerMapBase const &) const
	Called at the beginning of atom tree minimization, this method allows the derived class the opportunity to initialize pertinent data that will be used during minimization. During minimzation, the chemical structure of the pose is constant, so assumptions on the number of atoms per residue and their identities are safe so long as the pose's Energies object's "use_nblist()" method returns true.
virtual void	residue_energy (conformation::Residue const &polar_rsd, pose::Pose const &pose, EnergyMap &emap) 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	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 bool	defines_intrares_energy (EnergyMap const &) const
virtual Distance	atomic_interaction_cutoff () const
Public Attributes
	__pad0__:ContextDependentOneBodyEnergy parent

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Constructor & Destructor Documentation

core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::OccludedHbondSolEnergy_onebody	(	methods::EnergyMethodOptions const &	options,
		bool const	verbose = false
	)

References core::scoring::geometric_solvation::tr().

Referenced by clone().

core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::OccludedHbondSolEnergy_onebody

(

OccludedHbondSolEnergy_onebody const &

src

)

References core::scoring::geometric_solvation::tr().

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Member Function Documentation

Distance core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::atomic_interaction_cutoff

(

)

const [virtual]

References core::scoring::geometric_solvation::DatabaseOccSolEne::atomic_interaction_cutoff(), and core::scoring::geometric_solvation::tr().

methods::EnergyMethodOP core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::clone

(

)

const [virtual]

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

References OccludedHbondSolEnergy_onebody().

virtual bool core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::defines_intrares_energy

(

EnergyMap const &

)

const [inline, virtual]

virtual void core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::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::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::residue_energy	(	conformation::Residue const &	rsd,
		pose::Pose const &	pose,
		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.

References core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_name(), core::graph::Node::const_edge_list_begin(), core::graph::Node::const_edge_list_end(), core::pose::Pose::energies(), core::graph::Graph::get_node(), core::conformation::Residue::Hpos_polar(), core::conformation::Residue::natoms(), core::scoring::occ_sol_fitted_onebody, core::pose::Pose::residue(), core::conformation::Residue::seqpos(), and core::scoring::Energies::tenA_neighbor_graph().

void core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::setup_for_derivatives	(	pose::Pose &	pose,
		ScoreFunction const &	sfxn
	)		const [virtual]

Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.

default implementation noop

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

References core::scoring::geometric_solvation::tr().

void core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::setup_for_minimizing	(	pose::Pose &	,
		ScoreFunction const &	,
		kinematics::MinimizerMapBase const &
	)		const [virtual]

Called at the beginning of atom tree minimization, this method allows the derived class the opportunity to initialize pertinent data that will be used during minimization. During minimzation, the chemical structure of the pose is constant, so assumptions on the number of atoms per residue and their identities are safe so long as the pose's Energies object's "use_nblist()" method returns true.

default implementation noop

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

References core::scoring::geometric_solvation::tr().

void core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::setup_for_packing	(	pose::Pose &	,
		utility::vector1< bool > const &	,
		utility::vector1< bool > const &
	)		const [virtual]

default implementation noop

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

References core::pose::Pose::update_residue_neighbors().

void core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::setup_for_scoring	(	pose::Pose &	pose,
		ScoreFunction const &
	)		const [virtual]

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

References core::pose::Pose::update_residue_neighbors().

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Member Data Documentation

core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::__pad0__

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

• src/core/scoring/geometric_solvation/OccludedHbondSolEnergy_onebody.hh
• src/core/scoring/geometric_solvation/OccludedHbondSolEnergy_onebody.cc