core::scoring::nmr::rdc::RDCSingle Class Reference

#include <RDCSingle.hh>

Public Member Functions
	RDCSingle ()
	default constructor More...
	RDCSingle (utility::vector1< std::pair< core::io::nmr::AtomSelection, core::io::nmr::AtomSelection > > const &spinsAB, pose::Pose const &pose, Real const rdc_exp, Real const rdc_err)
	constructor with arguments More...
	RDCSingle (RDCSingle const &other)
	copy constructor More...
RDCSingle &	operator= (RDCSingle const &rhs)
	assignment operator More...
	~RDCSingle ()
	destructor More...
utility::json_spirit::Value	serialize () const
	serialize a RDCSingle object to a json_spirit object More...
void	deserialize (utility::json_spirit::mObject data)
	deserialize a json_spirit object to a RDCSingle object More...
utility::vector1< std::pair < id::AtomID, id::AtomID > > const &	get_spinsAB () const
Real	get_rdc_exp () const
Real	get_rdc_err () const
Real	get_rdc_calc () const
Real	get_weight () const
utility::vector1< std::pair < Vector, Vector > > const &	get_atom_derivatives () const
RDC_TYPE	get_rdc_type () const
void	set_rdc_exp (Real rdc)
void	set_rdc_err (Real err)
void	set_rdc_calc (Real calc)
void	set_weight (Real weight)
void	set_atom_derivatives (Size idx, Real fdx, Real fdy, Real fdz)
void	show (std::ostream &TR) const

Private Attributes
utility::vector1< std::pair < id::AtomID, id::AtomID > >	spinsAB_
Real	rdc_exp_
Real	rdc_err_
Real	rdc_calc_
Real	weight_
utility::vector1< std::pair < Vector, Vector > >	atom_derivatives_
RDC_TYPE	rdc_type_

Friends
bool	operator== (RDCSingle const &lhs, RDCSingle const &rhs)
bool	operator!= (RDCSingle const &lhs, RDCSingle const &rhs)

Constructor & Destructor Documentation

core::scoring::nmr::rdc::RDCSingle::RDCSingle

(

)

default constructor

core::scoring::nmr::rdc::RDCSingle::RDCSingle	(	utility::vector1< std::pair< core::io::nmr::AtomSelection, core::io::nmr::AtomSelection > > const &	spinsAB,
		pose::Pose const &	pose,
		Real const	rdc_exp,
		Real const	rdc_err
	)

constructor with arguments

References atom_derivatives_, core::scoring::nmr::lookup_pseudoprotons(), core::pose::Pose::pdb_info(), rdc_type_, core::scoring::nmr::rdc_type_from_atom_names(), spinsAB_, core::id::to_string(), and core::scoring::nmr::rdc::TR().

core::scoring::nmr::rdc::RDCSingle::RDCSingle

(

RDCSingle const &

other

)

copy constructor

core::scoring::nmr::rdc::RDCSingle::~RDCSingle

(

)

destructor

Member Function Documentation

void core::scoring::nmr::rdc::RDCSingle::deserialize

(

utility::json_spirit::mObject

data

)

deserialize a json_spirit object to a RDCSingle object

References protocols::comparative_modeling::features::A, atom_derivatives_, core::chemical::element::B, core::id::AtomID::deserialize(), rdc_calc_, rdc_err_, rdc_exp_, spinsAB_, and weight_.

utility::vector1< std::pair< Vector, Vector > > const& core::scoring::nmr::rdc::RDCSingle::get_atom_derivatives ( ) const

inline

References atom_derivatives_.

Real core::scoring::nmr::rdc::RDCSingle::get_rdc_calc ( ) const

inline

References rdc_calc_.

Real core::scoring::nmr::rdc::RDCSingle::get_rdc_err ( ) const

inline

References rdc_err_.

Real core::scoring::nmr::rdc::RDCSingle::get_rdc_exp ( ) const

inline

References rdc_exp_.

RDC_TYPE core::scoring::nmr::rdc::RDCSingle::get_rdc_type ( ) const

inline

References rdc_type_.

Referenced by core::scoring::nmr::rdc::RDCSingleSet::init_from_rdc_filedata().

utility::vector1< std::pair< id::AtomID, id::AtomID > > const& core::scoring::nmr::rdc::RDCSingle::get_spinsAB ( ) const

inline

References spinsAB_.

Referenced by core::scoring::nmr::rdc::RDCSingleSet::init_from_rdc_filedata().

Real core::scoring::nmr::rdc::RDCSingle::get_weight ( ) const

inline

References weight_.

RDCSingle & core::scoring::nmr::rdc::RDCSingle::operator=

(

RDCSingle const &

rhs

)

assignment operator

References atom_derivatives_, rdc_calc_, rdc_err_, rdc_exp_, rdc_type_, spinsAB_, and weight_.

utility::json_spirit::Value core::scoring::nmr::rdc::RDCSingle::serialize

(

)

const

serialize a RDCSingle object to a json_spirit object

References atom_derivatives_, rdc_calc_, rdc_err_, rdc_exp_, spinsAB_, and weight_.

void core::scoring::nmr::rdc::RDCSingle::set_atom_derivatives ( Size  idx, Real  fdx, Real  fdy, Real  fdz  )

inline

References atom_derivatives_.

void core::scoring::nmr::rdc::RDCSingle::set_rdc_calc ( Real  calc )

inline

References rdc_calc_.

void core::scoring::nmr::rdc::RDCSingle::set_rdc_err ( Real  err )

inline

References rdc_err_.

void core::scoring::nmr::rdc::RDCSingle::set_rdc_exp ( Real  rdc )

inline

References core::scoring::rdc, and rdc_exp_.

void core::scoring::nmr::rdc::RDCSingle::set_weight ( Real  weight )

inline

References weight_.

void core::scoring::nmr::rdc::RDCSingle::show

(

std::ostream &

TR

)

const

References rdc_err_, rdc_exp_, and spinsAB_.

Friends And Related Function Documentation

bool operator!= ( RDCSingle const &  lhs, RDCSingle const &  rhs  )

friend

bool operator== ( RDCSingle const &  lhs, RDCSingle const &  rhs  )

friend

Member Data Documentation

utility::vector1< std::pair< Vector, Vector > > core::scoring::nmr::rdc::RDCSingle::atom_derivatives_

private

Referenced by deserialize(), get_atom_derivatives(), operator=(), RDCSingle(), serialize(), and set_atom_derivatives().

Real core::scoring::nmr::rdc::RDCSingle::rdc_calc_

private

Referenced by deserialize(), get_rdc_calc(), operator=(), serialize(), and set_rdc_calc().

Real core::scoring::nmr::rdc::RDCSingle::rdc_err_

private

Referenced by deserialize(), get_rdc_err(), operator=(), serialize(), set_rdc_err(), and show().

Real core::scoring::nmr::rdc::RDCSingle::rdc_exp_

private

Referenced by deserialize(), get_rdc_exp(), operator=(), serialize(), set_rdc_exp(), and show().

RDC_TYPE core::scoring::nmr::rdc::RDCSingle::rdc_type_

private

Referenced by get_rdc_type(), operator=(), and RDCSingle().

utility::vector1< std::pair< id::AtomID, id::AtomID > > core::scoring::nmr::rdc::RDCSingle::spinsAB_

private

Referenced by deserialize(), get_spinsAB(), operator=(), core::scoring::nmr::rdc::operator==(), RDCSingle(), serialize(), and show().

Real core::scoring::nmr::rdc::RDCSingle::weight_

private

Referenced by deserialize(), get_weight(), operator=(), serialize(), and set_weight().

---

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

• src/core/scoring/nmr/rdc/RDCSingle.hh
• src/core/scoring/nmr/rdc/RDCSingle.cc