core::scoring::CSA Class Reference

#include <ChemicalShiftAnisotropy.hh>

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

Constructor & Destructor Documentation

CSA() [1/2]

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

inline

CSA() [2/2]

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

inline

Member Function Documentation

alpha()

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

inline

References alpha_.

atom1()

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

inline

References atom1_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

atom2()

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

inline

References atom2_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

atom3()

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

inline

References atom3_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

beta()

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

inline

References beta_.

CSAcomputed() [1/2]

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

inline

References CSAval_computed_.

CSAcomputed() [2/2]

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

inline

References CSAval_computed_.

CSAerr()

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

inline

References CSAerr_.

CSAval()

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

inline

References CSAval_.

f1ij()

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

inline

References f1ij_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

f2ij()

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

inline

References f2ij_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

f3ij()

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

inline

References f3ij_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

gamma()

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

inline

References gamma_.

res1()

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

inline

References res1_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

res2()

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

inline

References res2_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

res3()

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

inline

References res3_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative().

set_weight()

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

inline

References weight_.

show()

void core::scoring::CSA::show

(

std::ostream &

out

)

const

References CSAval_, core::conformation::membrane::out, and res1_.

sigma1()

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

inline

References sigma1_.

sigma2()

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

inline

References sigma2_.

sigma3()

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

inline

References sigma3_.

weight()

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

inline

References weight_.

Friends And Related Function Documentation

ChemicalShiftAnisotropy

friend class ChemicalShiftAnisotropy

friend

Member Data Documentation

alpha_

Real core::scoring::CSA::alpha_

private

Referenced by alpha().

atom1_

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

private

Referenced by atom1().

atom2_

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

private

Referenced by atom2().

atom3_

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

private

Referenced by atom3().

beta_

Real core::scoring::CSA::beta_

private

Referenced by beta().

CSAerr_

Real core::scoring::CSA::CSAerr_

private

Referenced by CSAerr().

CSAval_

Real core::scoring::CSA::CSAval_

private

Referenced by CSAval(), and show().

CSAval_computed_

Real core::scoring::CSA::CSAval_computed_

Referenced by CSAcomputed().

f1ij_

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

Referenced by f1ij().

f2ij_

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

Referenced by f2ij().

f3ij_

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

Referenced by f3ij().

gamma_

Real core::scoring::CSA::gamma_

private

Referenced by gamma().

res1_

Size core::scoring::CSA::res1_

private

Referenced by res1(), and show().

res2_

Size core::scoring::CSA::res2_

private

Referenced by res2().

res3_

Size core::scoring::CSA::res3_

private

Referenced by res3().

sigma1_

Real core::scoring::CSA::sigma1_

private

Referenced by sigma1().

sigma2_

Real core::scoring::CSA::sigma2_

private

Referenced by sigma2().

sigma3_

Real core::scoring::CSA::sigma3_

private

Referenced by sigma3().

weight_

Real core::scoring::CSA::weight_

private

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