core::scoring::CSA Class Reference

#include <ChemicalShiftAnisotropy.hh>

Collaboration diagram for core::scoring::CSA:

Public Member Functions
	CSA ()
	CSA (Size res1, std::string const &atom1, Real sigma1, Real sigma2, Real sigma3, Real CSAval, Real CSAerr, Real weight)
Size	res1 () const
Size	res2 () const
Size	res3 () const
std::string const &	atom1 () const
std::string const &	atom2 () const
std::string const &	atom3 () const
Real	sigma1 () const
Real	sigma2 () const
Real	sigma3 () const
Real	alpha () const
Real	beta () const
Real	gamma () const
Real	CSAval () const
Real	CSAerr () const
Real const &	CSAcomputed () const
Real &	CSAcomputed ()
Vector	f1ij () const
Vector	f2ij () const
Vector	f3ij () const
Real	weight () const
void	set_weight (Real w_in)
void	show (std::ostream &) const

Public Attributes
Real	CSAval_computed_
core::Vector	f1ij_
core::Vector	f2ij_
core::Vector	f3ij_

Private Attributes
Size	res1_
Size	res2_
Size	res3_
std::string	atom1_
std::string	atom2_
std::string	atom3_
Real	sigma1_
Real	sigma2_
Real	sigma3_
Real	alpha_
Real	beta_
Real	gamma_
Real	CSAval_
Real	CSAerr_
Real	weight_

Friends
class	ChemicalShiftAnisotropy

Detailed Description

Definition at line 96 of file ChemicalShiftAnisotropy.hh.

Constructor & Destructor Documentation

core::scoring::CSA::CSA ( )

inline

Definition at line 99 of file ChemicalShiftAnisotropy.hh.

core::scoring::CSA::CSA ( Size  res1, std::string const &  atom1, Real  sigma1, Real  sigma2, Real  sigma3, Real  CSAval, Real  CSAerr, Real  weight  )

inline

Definition at line 116 of file ChemicalShiftAnisotropy.hh.

Member Function Documentation

Real core::scoring::CSA::alpha ( ) const

inline

Definition at line 162 of file ChemicalShiftAnisotropy.hh.

References alpha_.

std::string const& core::scoring::CSA::atom1 ( ) const

inline

Definition at line 138 of file ChemicalShiftAnisotropy.hh.

References atom1_.

std::string const& core::scoring::CSA::atom2 ( ) const

inline

Definition at line 142 of file ChemicalShiftAnisotropy.hh.

References atom2_.

std::string const& core::scoring::CSA::atom3 ( ) const

inline

Definition at line 146 of file ChemicalShiftAnisotropy.hh.

References atom3_.

Real core::scoring::CSA::beta ( ) const

inline

Definition at line 166 of file ChemicalShiftAnisotropy.hh.

References beta_.

Real const& core::scoring::CSA::CSAcomputed ( ) const

inline

Definition at line 182 of file ChemicalShiftAnisotropy.hh.

References CSAval_computed_.

Real& core::scoring::CSA::CSAcomputed ( )

inline

Definition at line 186 of file ChemicalShiftAnisotropy.hh.

References CSAval_computed_.

Real core::scoring::CSA::CSAerr ( ) const

inline

Definition at line 178 of file ChemicalShiftAnisotropy.hh.

References CSAerr_.

Real core::scoring::CSA::CSAval ( ) const

inline

Definition at line 174 of file ChemicalShiftAnisotropy.hh.

References CSAval_.

Vector core::scoring::CSA::f1ij ( ) const

inline

Definition at line 190 of file ChemicalShiftAnisotropy.hh.

References f1ij_.

Vector core::scoring::CSA::f2ij ( ) const

inline

Definition at line 194 of file ChemicalShiftAnisotropy.hh.

References f2ij_.

Vector core::scoring::CSA::f3ij ( ) const

inline

Definition at line 198 of file ChemicalShiftAnisotropy.hh.

References f3ij_.

Real core::scoring::CSA::gamma ( ) const

inline

Definition at line 170 of file ChemicalShiftAnisotropy.hh.

References gamma_.

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

inline

Definition at line 126 of file ChemicalShiftAnisotropy.hh.

References res1_.

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

inline

Definition at line 130 of file ChemicalShiftAnisotropy.hh.

References res2_.

Size core::scoring::CSA::res3 ( ) const

inline

Definition at line 134 of file ChemicalShiftAnisotropy.hh.

References res3_.

void core::scoring::CSA::set_weight ( Real  w_in)

inline

Definition at line 207 of file ChemicalShiftAnisotropy.hh.

References weight_.

void core::scoring::CSA::show

(

std::ostream &

out)

const

Definition at line 98 of file ChemicalShiftAnisotropy.cc.

References CSAval_, and res1_.

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

Real core::scoring::CSA::sigma1 ( ) const

inline

Definition at line 150 of file ChemicalShiftAnisotropy.hh.

References sigma1_.

Real core::scoring::CSA::sigma2 ( ) const

inline

Definition at line 154 of file ChemicalShiftAnisotropy.hh.

References sigma2_.

Real core::scoring::CSA::sigma3 ( ) const

inline

Definition at line 158 of file ChemicalShiftAnisotropy.hh.

References sigma3_.

Real core::scoring::CSA::weight ( ) const

inline

Definition at line 203 of file ChemicalShiftAnisotropy.hh.

References weight_.

Friends And Related Function Documentation

friend class ChemicalShiftAnisotropy

friend

Definition at line 211 of file ChemicalShiftAnisotropy.hh.

Member Data Documentation

Real core::scoring::CSA::alpha_

private

Definition at line 225 of file ChemicalShiftAnisotropy.hh.

Referenced by alpha().

std::string core::scoring::CSA::atom1_

private

Definition at line 223 of file ChemicalShiftAnisotropy.hh.

Referenced by atom1().

std::string core::scoring::CSA::atom2_

private

Definition at line 223 of file ChemicalShiftAnisotropy.hh.

Referenced by atom2().

std::string core::scoring::CSA::atom3_

private

Definition at line 223 of file ChemicalShiftAnisotropy.hh.

Referenced by atom3().

Real core::scoring::CSA::beta_

private

Definition at line 225 of file ChemicalShiftAnisotropy.hh.

Referenced by beta().

Real core::scoring::CSA::CSAerr_

private

Definition at line 226 of file ChemicalShiftAnisotropy.hh.

Referenced by CSAerr().

Real core::scoring::CSA::CSAval_

private

Definition at line 226 of file ChemicalShiftAnisotropy.hh.

Referenced by CSAval(), and show().

Real core::scoring::CSA::CSAval_computed_

Definition at line 216 of file ChemicalShiftAnisotropy.hh.

Referenced by CSAcomputed().

core::Vector core::scoring::CSA::f1ij_

Definition at line 217 of file ChemicalShiftAnisotropy.hh.

Referenced by core::scoring::ChemicalShiftAnisotropy::compute_csascore(), and f1ij().

core::Vector core::scoring::CSA::f2ij_

Definition at line 218 of file ChemicalShiftAnisotropy.hh.

Referenced by core::scoring::ChemicalShiftAnisotropy::compute_csascore(), and f2ij().

core::Vector core::scoring::CSA::f3ij_

Definition at line 219 of file ChemicalShiftAnisotropy.hh.

Referenced by core::scoring::ChemicalShiftAnisotropy::compute_csascore(), and f3ij().

Real core::scoring::CSA::gamma_

private

Definition at line 225 of file ChemicalShiftAnisotropy.hh.

Referenced by gamma().

Size core::scoring::CSA::res1_

private

Definition at line 222 of file ChemicalShiftAnisotropy.hh.

Referenced by res1(), and show().

Size core::scoring::CSA::res2_

private

Definition at line 222 of file ChemicalShiftAnisotropy.hh.

Referenced by res2().

Size core::scoring::CSA::res3_

private

Definition at line 222 of file ChemicalShiftAnisotropy.hh.

Referenced by res3().

Real core::scoring::CSA::sigma1_

private

Definition at line 224 of file ChemicalShiftAnisotropy.hh.

Referenced by sigma1().

Real core::scoring::CSA::sigma2_

private

Definition at line 224 of file ChemicalShiftAnisotropy.hh.

Referenced by sigma2().

Real core::scoring::CSA::sigma3_

private

Definition at line 224 of file ChemicalShiftAnisotropy.hh.

Referenced by sigma3().

Real core::scoring::CSA::weight_

private

Definition at line 227 of file ChemicalShiftAnisotropy.hh.

Referenced by set_weight(), and weight().

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

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