core::scoring::nmr::pre::PRESingle Class Reference

#include <PRESingle.hh>

Public Member Functions
	PRESingle ()
	default constructor More...
	PRESingle (utility::vector1< core::io::nmr::AtomSelection > const &spins, pose::Pose const &pose, Real const pre_exp, Real const pre_err)
	constructor with arguments More...
	PRESingle (PRESingle const &other)
	copy constructor More...
PRESingle &	operator= (PRESingle const &rhs)
	assignment operator More...
	~PRESingle ()
	destructor More...
utility::json_spirit::Value	serialize () const
	serialize a PRESingle object to a json_spirit object More...
void	deserialize (utility::json_spirit::mObject data)
	deserialize a json_spirit object to a PRESingle object More...
utility::vector1< id::AtomID > const &	get_protein_spins () const
Real	get_pre_exp () const
Real	get_pre_err () const
Real	get_pre_calc () const
Real	get_weight () const
utility::vector1< Vector > const &	get_atom_derivatives () const
PRE_SPIN_TYPE	get_pre_spin_type () const
void	set_pre_exp (Real pre)
void	set_pre_err (Real err)
void	set_pre_calc (Real calc)
void	set_weight (Real weight)
void	set_atom_derivatives (Size index, Real fdx, Real fdy, Real fdz)
void	show (std::ostream &TR) const

Private Attributes
utility::vector1< id::AtomID >	protein_spins_
Real	pre_exp_
Real	pre_err_
Real	pre_calc_
Real	weight_
utility::vector1< Vector >	atom_derivatives_
PRE_SPIN_TYPE	pre_type_

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

Constructor & Destructor Documentation

core::scoring::nmr::pre::PRESingle::PRESingle

(

)

default constructor

core::scoring::nmr::pre::PRESingle::PRESingle	(	utility::vector1< core::io::nmr::AtomSelection > const &	spins,
		pose::Pose const &	pose,
		Real const	pre_exp,
		Real const	pre_err
	)

constructor with arguments

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

core::scoring::nmr::pre::PRESingle::PRESingle

(

PRESingle const &

other

)

copy constructor

core::scoring::nmr::pre::PRESingle::~PRESingle

(

)

destructor

Member Function Documentation

void core::scoring::nmr::pre::PRESingle::deserialize

(

utility::json_spirit::mObject

data

)

deserialize a json_spirit object to a PRESingle object

References atom_derivatives_, core::id::AtomID::deserialize(), pre_calc_, pre_err_, pre_exp_, protein_spins_, and weight_.

utility::vector1< Vector > const& core::scoring::nmr::pre::PRESingle::get_atom_derivatives ( ) const

inline

References atom_derivatives_.

Real core::scoring::nmr::pre::PRESingle::get_pre_calc ( ) const

inline

References pre_calc_.

Real core::scoring::nmr::pre::PRESingle::get_pre_err ( ) const

inline

References pre_err_.

Real core::scoring::nmr::pre::PRESingle::get_pre_exp ( ) const

inline

References pre_exp_.

PRE_SPIN_TYPE core::scoring::nmr::pre::PRESingle::get_pre_spin_type ( ) const

inline

References pre_type_.

utility::vector1< id::AtomID > const& core::scoring::nmr::pre::PRESingle::get_protein_spins ( ) const

inline

References protein_spins_.

Referenced by core::scoring::nmr::pre::PRESingleSet::init_from_filedata().

Real core::scoring::nmr::pre::PRESingle::get_weight ( ) const

inline

References weight_.

PRESingle & core::scoring::nmr::pre::PRESingle::operator=

(

PRESingle const &

rhs

)

assignment operator

References atom_derivatives_, pre_calc_, pre_err_, pre_exp_, pre_type_, protein_spins_, and weight_.

utility::json_spirit::Value core::scoring::nmr::pre::PRESingle::serialize

(

)

const

serialize a PRESingle object to a json_spirit object

References atom_derivatives_, pre_calc_, pre_err_, pre_exp_, protein_spins_, and weight_.

void core::scoring::nmr::pre::PRESingle::set_atom_derivatives ( Size  index, Real  fdx, Real  fdy, Real  fdz  )

inline

References atom_derivatives_.

void core::scoring::nmr::pre::PRESingle::set_pre_calc ( Real  calc )

inline

References pre_calc_.

void core::scoring::nmr::pre::PRESingle::set_pre_err ( Real  err )

inline

References pre_err_.

void core::scoring::nmr::pre::PRESingle::set_pre_exp ( Real  pre )

inline

References pre_exp_.

void core::scoring::nmr::pre::PRESingle::set_weight ( Real  weight )

inline

References weight_.

void core::scoring::nmr::pre::PRESingle::show

(

std::ostream &

TR

)

const

References pre_err_, pre_exp_, and protein_spins_.

Friends And Related Function Documentation

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

friend

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

friend

Member Data Documentation

utility::vector1< Vector > core::scoring::nmr::pre::PRESingle::atom_derivatives_

private

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

Real core::scoring::nmr::pre::PRESingle::pre_calc_

private

Referenced by deserialize(), get_pre_calc(), operator=(), serialize(), and set_pre_calc().

Real core::scoring::nmr::pre::PRESingle::pre_err_

private

Referenced by deserialize(), get_pre_err(), operator=(), serialize(), set_pre_err(), and show().

Real core::scoring::nmr::pre::PRESingle::pre_exp_

private

Referenced by deserialize(), get_pre_exp(), operator=(), serialize(), set_pre_exp(), and show().

PRE_SPIN_TYPE core::scoring::nmr::pre::PRESingle::pre_type_

private

Referenced by get_pre_spin_type(), operator=(), and PRESingle().

utility::vector1<id::AtomID> core::scoring::nmr::pre::PRESingle::protein_spins_

private

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

Real core::scoring::nmr::pre::PRESingle::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/pre/PRESingle.hh
• src/core/scoring/nmr/pre/PRESingle.cc