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

◆ NMRDummySpinlabelConformer() [1/5]

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

private

default constructor

◆ NMRDummySpinlabelConformer() [2/5]

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().

◆ NMRDummySpinlabelConformer() [3/5]

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_, protocols::simple_filters::coords(), core::conformation::ResidueFactory::create_residue(), core::chemical::ResidueTypeBase::name(), residue_, core::conformation::set_chi_according_to_coordinates(), and core::scoring::nmr::TR().

◆ NMRDummySpinlabelConformer() [4/5]

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

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().

◆ NMRDummySpinlabelConformer() [5/5]

core::scoring::nmr::NMRDummySpinlabelConformer::NMRDummySpinlabelConformer ( NMRDummySpinlabelConformer const & other )

copy constructor

References atom_table_, and id_.

◆ ~NMRDummySpinlabelConformer()

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

override

destructor

Member Function Documentation

◆ clash_off()

void core::scoring::nmr::NMRDummySpinlabelConformer::clash_off ( )

inline

References clash_.

◆ clash_on()

void core::scoring::nmr::NMRDummySpinlabelConformer::clash_on ( )

inline

References clash_.

Referenced by core::scoring::nmr::NMRDummySpinlabelEnsemble::clash_check().

◆ clash_score()

Real& core::scoring::nmr::NMRDummySpinlabelConformer::clash_score ( )

inline

References clash_score_.

Referenced by core::scoring::nmr::NMRDummySpinlabelEnsemble::clash_check().

◆ frequency()

Real& core::scoring::nmr::NMRDummySpinlabelConformer::frequency ( )

inline

References frequency_.

◆ get_atom_table() [1/2]

NMRDummySpinlabelAtomTable& core::scoring::nmr::NMRDummySpinlabelConformer::get_atom_table ( )

inline

References atom_table_.

◆ get_atom_table() [2/2]

NMRDummySpinlabelAtomTable const& core::scoring::nmr::NMRDummySpinlabelConformer::get_atom_table ( ) const

inline

References atom_table_.

◆ get_clash_score()

Real core::scoring::nmr::NMRDummySpinlabelConformer::get_clash_score ( ) const

inline

References clash_score_.

◆ get_frequency()

Real core::scoring::nmr::NMRDummySpinlabelConformer::get_frequency ( ) const

inline

References frequency_.

◆ get_id()

Size core::scoring::nmr::NMRDummySpinlabelConformer::get_id ( ) const

inline

Getters and Setters.

References id_.

◆ get_nobs()

Size core::scoring::nmr::NMRDummySpinlabelConformer::get_nobs ( ) const

inline

References nobs_.

◆ get_residue() [1/2]

ResidueOP core::scoring::nmr::NMRDummySpinlabelConformer::get_residue ( )

inline

References residue_.

◆ get_residue() [2/2]

ResidueCOP core::scoring::nmr::NMRDummySpinlabelConformer::get_residue ( ) const

inline

References residue_.

◆ has_clash()

bool core::scoring::nmr::NMRDummySpinlabelConformer::has_clash ( ) const

inline

References clash_.

Referenced by core::scoring::nmr::NMRDummySpinlabelEnsemble::clash_check(), and core::scoring::nmr::NMRDummySpinlabelAtom::is_relevant_neighbor().

◆ operator=()

NMRDummySpinlabelConformer & core::scoring::nmr::NMRDummySpinlabelConformer::operator= ( NMRDummySpinlabelConformer const & rhs )

assignment operator

References atom_table_, clash_, clash_score_, frequency_, id_, nobs_, and residue_.

◆ set_clash_score()

void core::scoring::nmr::NMRDummySpinlabelConformer::set_clash_score ( Real score )

inline

References clash_score_, and protocols::hybridization::score.

Member Data Documentation

◆ atom_table_

NMRDummySpinlabelAtomTable core::scoring::nmr::NMRDummySpinlabelConformer::atom_table_

private

Referenced by get_atom_table(), NMRDummySpinlabelConformer(), and operator=().

◆ clash_

bool core::scoring::nmr::NMRDummySpinlabelConformer::clash_

private

Referenced by clash_off(), clash_on(), has_clash(), and operator=().

◆ clash_score_

Real core::scoring::nmr::NMRDummySpinlabelConformer::clash_score_

private

Referenced by clash_score(), get_clash_score(), operator=(), and set_clash_score().

◆ frequency_

Real core::scoring::nmr::NMRDummySpinlabelConformer::frequency_

private

Referenced by frequency(), get_frequency(), and operator=().

◆ id_

Size core::scoring::nmr::NMRDummySpinlabelConformer::id_

private

Referenced by get_id(), NMRDummySpinlabelConformer(), and operator=().

◆ nobs_

Size core::scoring::nmr::NMRDummySpinlabelConformer::nobs_

private

Referenced by get_nobs(), and operator=().

◆ residue_

ResidueOP core::scoring::nmr::NMRDummySpinlabelConformer::residue_

private

Referenced by get_residue(), NMRDummySpinlabelConformer(), and operator=().

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

src/core/scoring/nmr/NMRDummySpinlabelEnsemble.hh
src/core/scoring/nmr/NMRDummySpinlabelEnsemble.cc

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ NMRDummySpinlabelConformer() [1/5]

◆ NMRDummySpinlabelConformer() [2/5]

◆ NMRDummySpinlabelConformer() [3/5]

◆ NMRDummySpinlabelConformer() [4/5]

◆ NMRDummySpinlabelConformer() [5/5]

◆ ~NMRDummySpinlabelConformer()

Member Function Documentation

◆ clash_off()

◆ clash_on()

◆ clash_score()

◆ frequency()

◆ get_atom_table() [1/2]

◆ get_atom_table() [2/2]

◆ get_clash_score()

◆ get_frequency()

◆ get_id()

◆ get_nobs()

◆ get_residue() [1/2]

◆ get_residue() [2/2]

◆ has_clash()

◆ operator=()

◆ set_clash_score()

Member Data Documentation

◆ atom_table_

◆ clash_

◆ clash_score_

◆ frequency_

◆ id_

◆ nobs_

◆ residue_