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core::scoring::RDC Class Reference

#include <ResidualDipolarCoupling.hh>

Public Types

enum  RDC_TYPE {
  RDC_TYPE_NH = 1, RDC_TYPE_NC, RDC_TYPE_CH, RDC_TYPE_CC,
  RDC_TYPE_CHN, RDC_TYPE_NCA
}
 

Public Member Functions

 RDC ()
 
 RDC (Size res1, std::string const &atom1, Size res2, std::string const &atom2, Real Jdipolar, Real weight=1.0, Size expid=1)
 
RDC_TYPE type () const
 
RDC_TYPE get_RDC_data_type (std::string const &atom1, std::string const &atom2)
 which type of RDC pairing are we dealing with ? More...
 
Size expid () const
 
Size res1 () const
 
Size res2 () const
 
Real Jdipolar () const
 
Real const & Jcomputed () const
 
RealJcomputed ()
 
Vector fij () const
 
Real fixed_dist () const
 
Real Reduced_Jdipolar () const
 
Real weight () const
 
void weight (Real w_in)
 
Real Dconst () const
 
std::string const & atom1 () const
 
std::string const & atom2 () const
 
void show (std::ostream &) const
 

Public Attributes

Real Jdipolar_computed_
 
core::Vector fij_
 

Private Attributes

RDC_TYPE type_
 
Size res1_
 
Size res2_
 
Real Jdipolar_
 
Real Reduced_Jdipolar_
 
Real weight_
 
Size expid_
 
std::string atom1_
 
std::string atom2_
 

Friends

class ResidualDipolarCoupling
 

Member Enumeration Documentation

Enumerator
RDC_TYPE_NH 
RDC_TYPE_NC 
RDC_TYPE_CH 
RDC_TYPE_CC 
RDC_TYPE_CHN 
RDC_TYPE_NCA 

Constructor & Destructor Documentation

core::scoring::RDC::RDC ( )
inline
core::scoring::RDC::RDC ( Size  res1,
std::string const &  atom1,
Size  res2,
std::string const &  atom2,
Real  Jdipolar,
Real  weight = 1.0,
Size  expid = 1 
)
inline

Member Function Documentation

std::string const& core::scoring::RDC::atom1 ( ) const
inline
std::string const& core::scoring::RDC::atom2 ( ) const
inline
Real core::scoring::RDC::Dconst ( ) const
inline
Size core::scoring::RDC::expid ( ) const
inline

References expid_.

Vector core::scoring::RDC::fij ( ) const
inline

References fij_.

Real core::scoring::RDC::fixed_dist ( ) const
inline
RDC::RDC_TYPE core::scoring::RDC::get_RDC_data_type ( std::string const &  atom1,
std::string const &  atom2 
)

which type of RDC pairing are we dealing with ?

References core::scoring::element_string(), core::scoring::nmr::RDC_TYPE_NCA, and core::scoring::nmr::RDC_TYPE_NH.

Real const& core::scoring::RDC::Jcomputed ( ) const
inline

References Jdipolar_computed_.

Real& core::scoring::RDC::Jcomputed ( )
inline

References Jdipolar_computed_.

Real core::scoring::RDC::Jdipolar ( ) const
inline
Real core::scoring::RDC::Reduced_Jdipolar ( ) const
inline

References Dconst(), fixed_dist(), and Jdipolar_.

Size core::scoring::RDC::res1 ( ) const
inline
Size core::scoring::RDC::res2 ( ) const
inline
void core::scoring::RDC::show ( std::ostream &  out) const

References atom1_, atom2_, Jdipolar_, res1_, and res2_.

Referenced by core::scoring::operator<<().

RDC_TYPE core::scoring::RDC::type ( ) const
inline

References type_.

Referenced by Dconst(), and fixed_dist().

Real core::scoring::RDC::weight ( ) const
inline

References weight_.

void core::scoring::RDC::weight ( Real  w_in)
inline

References weight_.

Friends And Related Function Documentation

friend class ResidualDipolarCoupling
friend

Member Data Documentation

std::string core::scoring::RDC::atom1_
private

Referenced by atom1(), and show().

std::string core::scoring::RDC::atom2_
private

Referenced by atom2(), and show().

Size core::scoring::RDC::expid_
private

Referenced by expid().

core::Vector core::scoring::RDC::fij_
Real core::scoring::RDC::Jdipolar_
private

Referenced by Jdipolar(), Reduced_Jdipolar(), and show().

Real core::scoring::RDC::Jdipolar_computed_

Referenced by Jcomputed().

Real core::scoring::RDC::Reduced_Jdipolar_
private
Size core::scoring::RDC::res1_
private

Referenced by res1(), and show().

Size core::scoring::RDC::res2_
private

Referenced by res2(), and show().

RDC_TYPE core::scoring::RDC::type_
private

Referenced by type().

Real core::scoring::RDC::weight_
private

Referenced by weight().


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