protocols::nmr::pcs::AtomGridPoint Class Reference

Two utility classes used by the PCSLigandTranformMover. More...

#include <PCSLigandTransformMover.hh>

Inheritance diagram for protocols::nmr::pcs::AtomGridPoint:

Public Member Functions
	AtomGridPoint ()
	Default constructor. More...
	AtomGridPoint (std::string const &atom, core::Size const id, core::Vector const &coords, core::conformation::Residue const &residue)
	Construct from atom name, ID and 3D coordinates. More...
	~AtomGridPoint () override
	Destructor. More...
bool	is_relevant_neighbor () const
	Is relevant for neighbor search. More...
core::Vector const &	get_coordinates () const
std::string	atom_name () const
core::Size	id () const
core::conformation::Residue const *	residue () const
void	set_coordinates (core::Vector const &v)

Private Attributes
std::string	atom_name_
core::Size	id_
core::Vector	coords_
core::conformation::Residue const *	residue_

Detailed Description

Two utility classes used by the PCSLigandTranformMover.

Constructor & Destructor Documentation

protocols::nmr::pcs::AtomGridPoint::AtomGridPoint

(

)

Default constructor.

protocols::nmr::pcs::AtomGridPoint::AtomGridPoint	(	std::string const &	atom,
		core::Size const	id,
		core::Vector const &	coords,
		core::conformation::Residue const &	residue
	)

Construct from atom name, ID and 3D coordinates.

protocols::nmr::pcs::AtomGridPoint::~AtomGridPoint ( )

override

Destructor.

Member Function Documentation

std::string protocols::nmr::pcs::AtomGridPoint::atom_name ( ) const

inline

References atom_name_.

Referenced by protocols::nmr::pcs::AtomGrid::IsSameItem().

core::Vector const& protocols::nmr::pcs::AtomGridPoint::get_coordinates ( ) const

inline

References coords_.

Referenced by protocols::nmr::pcs::AtomGrid::ExtractPosition().

core::Size protocols::nmr::pcs::AtomGridPoint::id ( ) const

inline

References id_.

Referenced by protocols::nmr::pcs::AtomGrid::IsSameItem().

bool protocols::nmr::pcs::AtomGridPoint::is_relevant_neighbor ( ) const

inline

Is relevant for neighbor search.

Referenced by protocols::nmr::pcs::AtomGrid::IsRelevantItem().

core::conformation::Residue const* protocols::nmr::pcs::AtomGridPoint::residue ( ) const

inline

References residue_.

Referenced by protocols::nmr::pcs::AtomGrid::IsSameItem().

void protocols::nmr::pcs::AtomGridPoint::set_coordinates ( core::Vector const &  v )

inline

References coords_.

Referenced by protocols::nmr::pcs::PCSLigandTransformMover::find_best_ligand_pose_with_grid_search().

Member Data Documentation

std::string protocols::nmr::pcs::AtomGridPoint::atom_name_

private

Referenced by atom_name().

core::Vector protocols::nmr::pcs::AtomGridPoint::coords_

private

Referenced by get_coordinates(), and set_coordinates().

core::Size protocols::nmr::pcs::AtomGridPoint::id_

private

Referenced by id().

core::conformation::Residue const* protocols::nmr::pcs::AtomGridPoint::residue_

private

Referenced by residue().

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

• src/protocols/nmr/pcs/PCSLigandTransformMover.hh
• src/protocols/nmr/pcs/PCSLigandTransformMover.cc