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
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

Member Enumeration Documentation

enum core::scoring::RDC::RDC_TYPE

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

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

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

References RDC_TYPE_CC, RDC_TYPE_CH, RDC_TYPE_CHN, RDC_TYPE_NC, RDC_TYPE_NCA, RDC_TYPE_NH, runtime_assert, 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

References expid_.

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

inline

References fij_.

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

inline

References RDC_TYPE_CC, RDC_TYPE_CH, RDC_TYPE_CHN, RDC_TYPE_NC, RDC_TYPE_NCA, RDC_TYPE_NH, runtime_assert, 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 ?

References core::scoring::element_string().

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

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

References numeric::cube(), Dconst(), fixed_dist(), and Jdipolar_.

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

inline

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(), and core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR().

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

inline

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(), and core::scoring::ResidualDipolarCoupling::compute_dipscore_nlsR().

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_

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

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().

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

• src/core/scoring/ResidualDipolarCoupling.hh
• src/core/scoring/ResidualDipolarCoupling.cc