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core::scoring::RDC Class Reference

#include <ResidualDipolarCoupling.hh>

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Public Types

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

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
 
Real & Jcomputed ()
 
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
 

Detailed Description

Definition at line 211 of file ResidualDipolarCoupling.hh.

Member Enumeration Documentation

enum core::scoring::RDC::RDC_TYPE
Enumerator
RDC_TYPE_NH 
RDC_TYPE_NC 
RDC_TYPE_CH 
RDC_TYPE_CC 

Definition at line 214 of file ResidualDipolarCoupling.hh.

Constructor & Destructor Documentation

core::scoring::RDC::RDC ( )
inline

Definition at line 218 of file ResidualDipolarCoupling.hh.

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

Definition at line 221 of file ResidualDipolarCoupling.hh.

Member Function Documentation

std::string const& core::scoring::RDC::atom1 ( ) const
inline

Definition at line 323 of file ResidualDipolarCoupling.hh.

References atom1_.

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), and core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR().

std::string const& core::scoring::RDC::atom2 ( ) const
inline

Definition at line 327 of file ResidualDipolarCoupling.hh.

References atom2_.

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), and core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR().

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

Definition at line 304 of file ResidualDipolarCoupling.hh.

References RDC_TYPE_CC, RDC_TYPE_CH, RDC_TYPE_NC, RDC_TYPE_NH, and type().

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR(), and Reduced_Jdipolar().

Size core::scoring::RDC::expid ( ) const
inline

Definition at line 241 of file ResidualDipolarCoupling.hh.

References expid_.

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

Definition at line 265 of file ResidualDipolarCoupling.hh.

References fij_.

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

Definition at line 269 of file ResidualDipolarCoupling.hh.

References RDC_TYPE_CC, RDC_TYPE_CH, RDC_TYPE_NC, RDC_TYPE_NH, and type().

Referenced by Reduced_Jdipolar().

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 ?

Definition at line 329 of file ResidualDipolarCoupling.cc.

References core::scoring::element_string().

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

Definition at line 257 of file ResidualDipolarCoupling.hh.

References Jdipolar_computed_.

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

Definition at line 261 of file ResidualDipolarCoupling.hh.

References Jdipolar_computed_.

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

Definition at line 253 of file ResidualDipolarCoupling.hh.

References Jdipolar_.

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), and core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR().

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

Definition at line 290 of file ResidualDipolarCoupling.hh.

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

Size core::scoring::RDC::res1 ( ) const
inline

Definition at line 245 of file ResidualDipolarCoupling.hh.

References res1_.

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR(), and protocols::scoring::ResidualDipolarCouplingRigidSegments::find_effective_plane().

Size core::scoring::RDC::res2 ( ) const
inline

Definition at line 249 of file ResidualDipolarCoupling.hh.

References res2_.

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR(), and protocols::scoring::ResidualDipolarCouplingRigidSegments::find_effective_plane().

void core::scoring::RDC::show ( std::ostream &  out) const

Definition at line 109 of file ResidualDipolarCoupling.cc.

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

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

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

Definition at line 233 of file ResidualDipolarCoupling.hh.

References type_.

Referenced by Dconst(), and fixed_dist().

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

Definition at line 296 of file ResidualDipolarCoupling.hh.

References weight_.

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

Definition at line 300 of file ResidualDipolarCoupling.hh.

References weight_.

Friends And Related Function Documentation

friend class ResidualDipolarCoupling
friend

Definition at line 321 of file ResidualDipolarCoupling.hh.

Member Data Documentation

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

Definition at line 346 of file ResidualDipolarCoupling.hh.

Referenced by atom1(), and show().

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

Definition at line 347 of file ResidualDipolarCoupling.hh.

Referenced by atom2(), and show().

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

Definition at line 345 of file ResidualDipolarCoupling.hh.

Referenced by expid().

core::Vector core::scoring::RDC::fij_

Definition at line 342 of file ResidualDipolarCoupling.hh.

Referenced by core::scoring::ResidualDipolarCoupling::compute_dipscore(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nls(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDa(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsDaR(), core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR(), and fij().

Real core::scoring::RDC::Jdipolar_
private

Definition at line 337 of file ResidualDipolarCoupling.hh.

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

Real core::scoring::RDC::Jdipolar_computed_

Definition at line 341 of file ResidualDipolarCoupling.hh.

Referenced by Jcomputed().

Real core::scoring::RDC::Reduced_Jdipolar_
private

Definition at line 337 of file ResidualDipolarCoupling.hh.

Size core::scoring::RDC::res1_
private

Definition at line 336 of file ResidualDipolarCoupling.hh.

Referenced by res1(), and show().

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

Definition at line 336 of file ResidualDipolarCoupling.hh.

Referenced by res2(), and show().

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

Definition at line 335 of file ResidualDipolarCoupling.hh.

Referenced by type().

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

Definition at line 338 of file ResidualDipolarCoupling.hh.

Referenced by weight().

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