core::scoring::nmr::pcs::PCSSingle Class Reference

#include <PCSSingle.hh>

Public Member Functions
	PCSSingle ()
	default constructor More...
	PCSSingle (utility::vector1< core::io::nmr::AtomSelection > const &spin, pose::Pose const &pose, Real const pcs_exp, Real const pcs_err)
	constructor with arguments More...
	PCSSingle (PCSSingle const &other)
	copy constructor More...
PCSSingle &	operator= (PCSSingle const &rhs)
	assignment operator More...
	~PCSSingle ()
	destructor More...
utility::json_spirit::Value	serialize () const
	serialize a PCSSingle object to a json_spirit object More...
void	deserialize (utility::json_spirit::mObject data)
	deserialize a json_spirit object to a PCSSingle object More...
utility::vector1< id::AtomID > const &	get_protein_spins () const
Real	get_pcs_exp () const
Real	get_pcs_err () const
Real	get_pcs_calc () const
Real	get_weight () const
utility::vector1< Vector > const &	get_atom_derivatives () const
void	set_pcs_exp (Real pcs)
void	set_pcs_err (Real err)
void	set_pcs_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< id::AtomID >	protein_spins_
Real	pcs_exp_
Real	pcs_err_
Real	pcs_calc_
Real	weight_
utility::vector1< Vector >	atom_derivatives_

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

Constructor & Destructor Documentation

core::scoring::nmr::pcs::PCSSingle::PCSSingle

(

)

default constructor

core::scoring::nmr::pcs::PCSSingle::PCSSingle	(	utility::vector1< core::io::nmr::AtomSelection > const &	spin,
		pose::Pose const &	pose,
		Real const	pcs_exp,
		Real const	pcs_err
	)

constructor with arguments

References atom_derivatives_, core::scoring::nmr::lookup_pseudoprotons(), core::pose::Pose::pdb_info(), protein_spins_, core::id::to_string(), and core::scoring::nmr::pcs::TR().

core::scoring::nmr::pcs::PCSSingle::PCSSingle

(

PCSSingle const &

other

)

copy constructor

core::scoring::nmr::pcs::PCSSingle::~PCSSingle

(

)

destructor

Member Function Documentation

void core::scoring::nmr::pcs::PCSSingle::deserialize

(

utility::json_spirit::mObject

data

)

deserialize a json_spirit object to a PCSSingle object

References atom_derivatives_, core::id::AtomID::deserialize(), pcs_calc_, pcs_err_, pcs_exp_, protein_spins_, and weight_.

utility::vector1< Vector > const& core::scoring::nmr::pcs::PCSSingle::get_atom_derivatives ( ) const

inline

References atom_derivatives_.

Real core::scoring::nmr::pcs::PCSSingle::get_pcs_calc ( ) const

inline

References pcs_calc_.

Real core::scoring::nmr::pcs::PCSSingle::get_pcs_err ( ) const

inline

References pcs_err_.

Real core::scoring::nmr::pcs::PCSSingle::get_pcs_exp ( ) const

inline

References pcs_exp_.

utility::vector1< id::AtomID > const& core::scoring::nmr::pcs::PCSSingle::get_protein_spins ( ) const

inline

References protein_spins_.

Referenced by core::scoring::nmr::pcs::PCSSingleSet::init_from_pcs_filedata().

Real core::scoring::nmr::pcs::PCSSingle::get_weight ( ) const

inline

References weight_.

PCSSingle & core::scoring::nmr::pcs::PCSSingle::operator=

(

PCSSingle const &

rhs

)

assignment operator

References atom_derivatives_, pcs_calc_, pcs_err_, pcs_exp_, protein_spins_, and weight_.

utility::json_spirit::Value core::scoring::nmr::pcs::PCSSingle::serialize

(

)

const

serialize a PCSSingle object to a json_spirit object

References atom_derivatives_, pcs_calc_, pcs_err_, pcs_exp_, protein_spins_, and weight_.

void core::scoring::nmr::pcs::PCSSingle::set_atom_derivatives ( Size  idx, Real  fdx, Real  fdy, Real  fdz  )

inline

References atom_derivatives_.

void core::scoring::nmr::pcs::PCSSingle::set_pcs_calc ( Real  calc )

inline

References pcs_calc_.

void core::scoring::nmr::pcs::PCSSingle::set_pcs_err ( Real  err )

inline

References pcs_err_.

void core::scoring::nmr::pcs::PCSSingle::set_pcs_exp ( Real  pcs )

inline

References core::scoring::pcs, and pcs_exp_.

void core::scoring::nmr::pcs::PCSSingle::set_weight ( Real  weight )

inline

References weight_.

void core::scoring::nmr::pcs::PCSSingle::show

(

std::ostream &

TR

)

const

References pcs_err_, pcs_exp_, and protein_spins_.

Friends And Related Function Documentation

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

friend

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

friend

Member Data Documentation

utility::vector1< Vector > core::scoring::nmr::pcs::PCSSingle::atom_derivatives_

private

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

Real core::scoring::nmr::pcs::PCSSingle::pcs_calc_

private

Referenced by deserialize(), get_pcs_calc(), operator=(), serialize(), and set_pcs_calc().

Real core::scoring::nmr::pcs::PCSSingle::pcs_err_

private

Referenced by deserialize(), get_pcs_err(), operator=(), serialize(), set_pcs_err(), and show().

Real core::scoring::nmr::pcs::PCSSingle::pcs_exp_

private

Referenced by deserialize(), get_pcs_exp(), operator=(), serialize(), set_pcs_exp(), and show().

utility::vector1< id::AtomID > core::scoring::nmr::pcs::PCSSingle::protein_spins_

private

Referenced by deserialize(), get_protein_spins(), operator=(), core::scoring::nmr::pcs::operator==(), PCSSingle(), serialize(), and show().

Real core::scoring::nmr::pcs::PCSSingle::weight_

private

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

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

• src/core/scoring/nmr/pcs/PCSSingle.hh
• src/core/scoring/nmr/pcs/PCSSingle.cc