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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...
 
PCSSingleoperator= (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::AtomIDprotein_spins_
 
Real pcs_exp_
 
Real pcs_err_
 
Real pcs_calc_
 
Real weight_
 
utility::vector1< Vectoratom_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 
)
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
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
Real core::scoring::nmr::pcs::PCSSingle::pcs_calc_
private
Real core::scoring::nmr::pcs::PCSSingle::pcs_err_
private
Real core::scoring::nmr::pcs::PCSSingle::pcs_exp_
private
utility::vector1< id::AtomID > core::scoring::nmr::pcs::PCSSingle::protein_spins_
private
Real core::scoring::nmr::pcs::PCSSingle::weight_
private

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