Class that stores information about one dummy spinlabel conformer (e.g. atom names and xyz coordinates, and whether it clashes with neighboring amino acid residues or not). A vector of NMRDummySpinlabelConformer objects is member of class NMRDummySpinlabelEnsemble. More...

#include <NMRDummySpinlabelEnsemble.hh>

Inheritance diagram for core::scoring::nmr::NMRDummySpinlabelConformer:

[legend]

Public Member Functions
	NMRDummySpinlabelConformer (Size const id, Size const nobs, Real const freq, conformation::Residue const &residue)
	Construct from ID, number of observations, frequency and residue. More...

	NMRDummySpinlabelConformer (Size const id, Size const nobs, Real const freq, chemical::ResidueType const &restype, utility::vector1< std::string > const &names, utility::vector1< Vector > const &coords)
	Construct from ID, number of observations (frequency), atom names, xyz coordinates and residue type. More...

	NMRDummySpinlabelConformer (Size const id, Size const nobs, Real const freq, chemical::ResidueType const &restype, AtomNamePosMap const &names_coords)

	NMRDummySpinlabelConformer (NMRDummySpinlabelConformer const &other)
	copy constructor More...

NMRDummySpinlabelConformer &	operator= (NMRDummySpinlabelConformer const &rhs)
	assignment operator More...

	~NMRDummySpinlabelConformer () override
	destructor More...

Size	get_id () const
	Getters and Setters. More...

Size	get_nobs () const

Real	get_frequency () const

Real &	frequency ()

bool	has_clash () const

Real	get_clash_score () const

Real &	clash_score ()

NMRDummySpinlabelAtomTable &	get_atom_table ()

NMRDummySpinlabelAtomTable const &	get_atom_table () const

ResidueOP	get_residue ()

ResidueCOP	get_residue () const

void	clash_on ()

void	clash_off ()

void	set_clash_score (Real score)

Private Member Functions
	NMRDummySpinlabelConformer ()
	default constructor More...

Private Attributes
Size	id_

Size	nobs_

Real	frequency_

bool	clash_

Real	clash_score_

ResidueOP	residue_

NMRDummySpinlabelAtomTable	atom_table_

Detailed Description

Class that stores information about one dummy spinlabel conformer (e.g. atom names and xyz coordinates, and whether it clashes with neighboring amino acid residues or not). A vector of NMRDummySpinlabelConformer objects is member of class NMRDummySpinlabelEnsemble.

Constructor & Destructor Documentation

core::scoring::nmr::NMRDummySpinlabelConformer::NMRDummySpinlabelConformer ( )

private

default constructor

core::scoring::nmr::NMRDummySpinlabelConformer::NMRDummySpinlabelConformer	(	Size const	id,
		Size const	nobs,
		Real const	freq,
		conformation::Residue const &	residue
	)

Construct from ID, number of observations, frequency and residue.

Class NMRDummySpinlabelConformer.

Construct from ID, number of observations, frequency and residue

References core::conformation::Residue::atom(), core::conformation::Residue::atom_name(), atom_table_, core::conformation::Residue::natoms(), and core::conformation::Atom::xyz().

core::scoring::nmr::NMRDummySpinlabelConformer::NMRDummySpinlabelConformer	(	Size const	id,
		Size const	nobs,
		Real const	freq,
		chemical::ResidueType const &	restype,
		utility::vector1< std::string > const &	names,
		utility::vector1< Vector > const &	coords
	)

Construct from ID, number of observations (frequency), atom names, xyz coordinates and residue type.

Construct from ID and number of observations (frequency) as well as atom names and xyz coordinates.

References atom_table_, core::conformation::ResidueFactory::create_residue(), core::chemical::ResidueTypeBase::name(), residue_, core::conformation::set_chi_according_to_coordinates(), and core::scoring::nmr::TR().

core::scoring::nmr::NMRDummySpinlabelConformer::NMRDummySpinlabelConformer	(	Size const	id,
		Size const	nobs,
		Real const	freq,
		chemical::ResidueType const &	restype,
		AtomNamePosMap const &	names_coords
	)