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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...
 
RDCSingleoperator= (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 
)
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)
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
utility::vector1< std::pair< id::AtomID, id::AtomID > > const& core::scoring::nmr::rdc::RDCSingle::get_spinsAB ( ) const
inline
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
Real core::scoring::nmr::rdc::RDCSingle::rdc_calc_
private
Real core::scoring::nmr::rdc::RDCSingle::rdc_err_
private
Real core::scoring::nmr::rdc::RDCSingle::rdc_exp_
private
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
Real core::scoring::nmr::rdc::RDCSingle::weight_
private

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