#include <SixDTransRotPotentialEvaluator.hh>

Inheritance diagram for core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator:

Public Member Functions
	SixDTransRotPotentialEvaluator (Size const &takeoff_pos, Size const &landing_pos, pose::Pose const &pose, core::Real const &loop_fixed_cost, SixDTransRotPotential const &potential)

	~SixDTransRotPotentialEvaluator () override

Public Member Functions inherited from core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator
	LoopClosePotentialEvaluator (core::Real const &loop_fixed_cost)

	~LoopClosePotentialEvaluator () override

core::Real const &	loop_fixed_cost () const

void	set_loop_closure_energy (core::Real const &setting)

core::Real	loop_closure_energy () const

void	set_involves_current_pose (bool const &setting)

bool	involves_current_pose () const

void	set_current_pose_takeoff_atom (core::id::AtomID const &setting)

core::id::AtomID	current_pose_takeoff_atom () const

void	set_current_pose_landing_atom (core::id::AtomID const &setting)

core::id::AtomID	current_pose_landing_atom () const

void	set_current_pose_takeoff_xyz (Vector const &setting)

Vector	current_pose_takeoff_xyz () const

void	set_current_pose_landing_xyz (Vector const &setting)

Vector	current_pose_landing_xyz () const

Private Member Functions
core::Real	evaluate (core::pose::Pose const &pose)
	evaluate 6D potential for pose, figuring out atom ids for stubs, etc. More...

void	figure_out_if_loop_involves_current_pose (core::pose::Pose const &pose)

void	get_f1_f2 (Vector &f1, Vector &f2, bool const takeoff) const override

Private Attributes
core::Size const	takeoff_pos_

core::Size const	landing_pos_

core::id::AtomID	takeoff_atom_id_

core::id::AtomID	landing_atom_id_

SixDTransRotPotential const &	potential_

core::kinematics::Stub	stub1_

core::kinematics::Jump	j_

Constructor & Destructor Documentation

core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::SixDTransRotPotentialEvaluator	(	Size const &	takeoff_pos,
		Size const &	landing_pos,
		pose::Pose const &	pose,
		core::Real const &	loop_fixed_cost,
		SixDTransRotPotential const &	potential
	)

References evaluate(), figure_out_if_loop_involves_current_pose(), landing_pos_, core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::set_loop_closure_energy(), and takeoff_pos_.

core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::~SixDTransRotPotentialEvaluator ( )

overridedefault

Member Function Documentation

Real core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::evaluate ( core::pose::Pose const & pose )

private

evaluate 6D potential for pose, figuring out atom ids for stubs, etc.

currently limited to RNA loops but would be easy to generalize to proteins, etc.

References core::scoring::loop_graph::evaluator::SixDTransRotPotential::evaluate(), core::scoring::loop_graph::get_loop_atom(), core::chemical::ResidueType::is_TNA(), j_, landing_atom_id_, landing_pos_, core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::loop_fixed_cost(), core::kinematics::Stub::M, potential_, core::pose::Pose::residue_type(), protocols::hybridization::score, core::pose::Pose::size(), stub1_, takeoff_atom_id_, and takeoff_pos_.

Referenced by SixDTransRotPotentialEvaluator().

void core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::figure_out_if_loop_involves_current_pose ( core::pose::Pose const & pose )

private

References core::pose::full_model_info::const_full_model_info(), core::pose::full_model_info::full_model_info_defined(), core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::involves_current_pose(), landing_atom_id_, landing_pos_, core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::set_current_pose_landing_atom(), core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::set_current_pose_landing_xyz(), core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::set_current_pose_takeoff_atom(), core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::set_current_pose_takeoff_xyz(), core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::set_involves_current_pose(), takeoff_atom_id_, takeoff_pos_, and core::pose::Pose::xyz().

Referenced by SixDTransRotPotentialEvaluator().

void core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::get_f1_f2	(	Vector &	f1,
		Vector &	f2,
		bool const	takeoff
	)		const

overrideprivatevirtual

Implements core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator.

References core::scoring::loop_graph::evaluator::LoopClosePotentialEvaluator::current_pose_landing_xyz(), core::scoring::loop_graph::evaluator::SixDTransRotPotential::get_derivative(), core::kinematics::Jump::get_rotation(), j_, potential_, core::kinematics::Stub::rotation(), stub1_, and core::chemical::element::V.

Member Data Documentation

core::kinematics::Jump core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::j_

private

Referenced by evaluate(), and get_f1_f2().

core::id::AtomID core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::landing_atom_id_

private

Referenced by evaluate(), and figure_out_if_loop_involves_current_pose().

core::Size const core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::landing_pos_

private

Referenced by evaluate(), figure_out_if_loop_involves_current_pose(), and SixDTransRotPotentialEvaluator().

SixDTransRotPotential const& core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::potential_

private

Referenced by evaluate(), and get_f1_f2().

core::kinematics::Stub core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::stub1_

private

Referenced by evaluate(), and get_f1_f2().

core::id::AtomID core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::takeoff_atom_id_

private

Referenced by evaluate(), and figure_out_if_loop_involves_current_pose().

core::Size const core::scoring::loop_graph::evaluator::SixDTransRotPotentialEvaluator::takeoff_pos_

private

Referenced by evaluate(), figure_out_if_loop_involves_current_pose(), and SixDTransRotPotentialEvaluator().

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

src/core/scoring/loop_graph/evaluator/SixDTransRotPotentialEvaluator.hh
src/core/scoring/loop_graph/evaluator/SixDTransRotPotentialEvaluator.cc

Public Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation