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core::scoring::nmr::NMRDummySpinlabelConformer Class Reference

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:
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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...
 
NMRDummySpinlabelConformeroperator= (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
 
Realfrequency ()
 
bool has_clash () const
 
Real get_clash_score () const
 
Realclash_score ()
 
NMRDummySpinlabelAtomTableget_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 
)
core::scoring::nmr::NMRDummySpinlabelConformer::NMRDummySpinlabelConformer ( NMRDummySpinlabelConformer const &  other)

copy constructor

References atom_table_, and id_.

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

destructor

Member Function Documentation

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

References clash_.

void core::scoring::nmr::NMRDummySpinlabelConformer::clash_on ( )
inline
Real& core::scoring::nmr::NMRDummySpinlabelConformer::clash_score ( )
inline
Real& core::scoring::nmr::NMRDummySpinlabelConformer::frequency ( )
inline

References frequency_.

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

References atom_table_.

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

References atom_table_.

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

References clash_score_.

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

References frequency_.

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

Getters and Setters.

References id_.

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

References nobs_.

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

References residue_.

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

References residue_.

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

assignment operator

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

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

Member Data Documentation

NMRDummySpinlabelAtomTable core::scoring::nmr::NMRDummySpinlabelConformer::atom_table_
private
bool core::scoring::nmr::NMRDummySpinlabelConformer::clash_
private
Real core::scoring::nmr::NMRDummySpinlabelConformer::clash_score_
private
Real core::scoring::nmr::NMRDummySpinlabelConformer::frequency_
private

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

Size core::scoring::nmr::NMRDummySpinlabelConformer::id_
private
Size core::scoring::nmr::NMRDummySpinlabelConformer::nobs_
private

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

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

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