A scratch-space class to store the information needed for Dunbrack Rotamer interpolation. More...

#include <RotamerLibraryScratchSpace.hh>

Inheritance diagram for core::pack::dunbrack::RotamerLibraryInterpolationScratch:

Public Member Functions
Real	rotprob () const

Real	negln_rotprob () const

Real4 const &	chimean () const

Real4 const &	chisd () const

Real5 const &	drotprob_dbb () const

Real5 const &	dneglnrotprob_dbb () const

FiveReal4 const &	dchimean_dbb () const

FiveReal4 const &	dchisd_dbb () const

Real &	rotprob ()

Real &	negln_rotprob ()

Real4 &	chimean ()

Real4 &	chisd ()

Real5 &	drotprob_dbb ()

Real5 &	dneglnrotprob_dbb ()

FiveReal4 &	dchimean_dbb ()

FiveReal4 &	dchisd_dbb ()

Real	entropy () const

Real5	dentropy_dbb () const

Real &	entropy ()

Real5 &	dentropy_dbb ()

Private Attributes
Real	rotprob_ = 0.0

Real	negln_rotprob_ = 0.0

Real4	chimean_ { 0.0 }

Real4	chisd_ { 0.0 }

Real5	drotprob_dbb_ { 0.0 }

Real5	dneglnrotprob_dbb_ { 0.0 }

FiveReal4	dchimean_dbb_ { {0.0} }

FiveReal4	dchisd_dbb_ { {0.0} }

Real	entropy_

Real5	dentropy_dbb_

Detailed Description

A scratch-space class to store the information needed for Dunbrack Rotamer interpolation.

Member Function Documentation

◆ chimean() [1/2]

Real4& core::pack::dunbrack::RotamerLibraryInterpolationScratch::chimean ( )

inline

References chimean_.

◆ chimean() [2/2]

Real4 const& core::pack::dunbrack::RotamerLibraryInterpolationScratch::chimean ( ) const

inline

References chimean_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_energy(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers(), and protocols::features::RotamerFeatures::report_features().

◆ chisd() [1/2]

Real4& core::pack::dunbrack::RotamerLibraryInterpolationScratch::chisd ( )

inline

References chisd_.

◆ chisd() [2/2]

Real4 const& core::pack::dunbrack::RotamerLibraryInterpolationScratch::chisd ( ) const

inline

References chisd_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_deriv(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_energy(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers(), and protocols::features::RotamerFeatures::report_features().

◆ dchimean_dbb() [1/2]

FiveReal4& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dchimean_dbb ( )

inline

References dchimean_dbb_.

◆ dchimean_dbb() [2/2]

FiveReal4 const& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dchimean_dbb ( ) const

inline

References dchimean_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_deriv(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers().

◆ dchisd_dbb() [1/2]

FiveReal4& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dchisd_dbb ( )

inline

References dchisd_dbb_.

◆ dchisd_dbb() [2/2]

FiveReal4 const& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dchisd_dbb ( ) const

inline

References dchisd_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_deriv(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers().

◆ dentropy_dbb() [1/2]

Real5& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dentropy_dbb ( )

inline

References dentropy_dbb_.

◆ dentropy_dbb() [2/2]

Real5 core::pack::dunbrack::RotamerLibraryInterpolationScratch::dentropy_dbb ( ) const

inline

References dentropy_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T, N >::rotamer_deriv_bbdep(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::rotamer_energy_deriv().

◆ dneglnrotprob_dbb() [1/2]

Real5& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dneglnrotprob_dbb ( )

inline

References dneglnrotprob_dbb_.

◆ dneglnrotprob_dbb() [2/2]

Real5 const& core::pack::dunbrack::RotamerLibraryInterpolationScratch::dneglnrotprob_dbb ( ) const

inline

References dneglnrotprob_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::rotamer_energy_deriv().

◆ drotprob_dbb() [1/2]

Real5& core::pack::dunbrack::RotamerLibraryInterpolationScratch::drotprob_dbb ( )

inline

References drotprob_dbb_.

◆ drotprob_dbb() [2/2]

Real5 const& core::pack::dunbrack::RotamerLibraryInterpolationScratch::drotprob_dbb ( ) const

inline

References drotprob_dbb_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::rotamer_energy_deriv().

◆ entropy() [1/2]

Real& core::pack::dunbrack::RotamerLibraryInterpolationScratch::entropy ( )

inline

References entropy_.

◆ entropy() [2/2]

Real core::pack::dunbrack::RotamerLibraryInterpolationScratch::entropy ( ) const

inline

References entropy_.

Referenced by core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T, N >::eval_nrchi_score(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_energy(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers().

◆ negln_rotprob() [1/2]

Real& core::pack::dunbrack::RotamerLibraryInterpolationScratch::negln_rotprob ( )

inline

References negln_rotprob_.

◆ negln_rotprob() [2/2]

Real core::pack::dunbrack::RotamerLibraryInterpolationScratch::negln_rotprob ( ) const

inline

References negln_rotprob_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_energy(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers().

◆ rotprob() [1/2]

Real& core::pack::dunbrack::RotamerLibraryInterpolationScratch::rotprob ( )

inline

References rotprob_.

◆ rotprob() [2/2]

Real core::pack::dunbrack::RotamerLibraryInterpolationScratch::rotprob ( ) const

inline

References rotprob_.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::eval_rotameric_energy(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::interpolate_rotamers(), protocols::features::RotamerFeatures::report_features(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T, N >::rotamer_energy_deriv().

Member Data Documentation

◆ chimean_

Real4 core::pack::dunbrack::RotamerLibraryInterpolationScratch::chimean_ { 0.0 }

private

Referenced by chimean().

◆ chisd_

Real4 core::pack::dunbrack::RotamerLibraryInterpolationScratch::chisd_ { 0.0 }

private

Referenced by chisd().

◆ dchimean_dbb_

FiveReal4 core::pack::dunbrack::RotamerLibraryInterpolationScratch::dchimean_dbb_ { {0.0} }

private

Referenced by dchimean_dbb().

◆ dchisd_dbb_

FiveReal4 core::pack::dunbrack::RotamerLibraryInterpolationScratch::dchisd_dbb_ { {0.0} }

private

Referenced by dchisd_dbb().

◆ dentropy_dbb_

Real5 core::pack::dunbrack::RotamerLibraryInterpolationScratch::dentropy_dbb_

private

Referenced by dentropy_dbb().

◆ dneglnrotprob_dbb_

Real5 core::pack::dunbrack::RotamerLibraryInterpolationScratch::dneglnrotprob_dbb_ { 0.0 }

private

Referenced by dneglnrotprob_dbb().

◆ drotprob_dbb_

Real5 core::pack::dunbrack::RotamerLibraryInterpolationScratch::drotprob_dbb_ { 0.0 }

private

Referenced by drotprob_dbb().

◆ entropy_

Real core::pack::dunbrack::RotamerLibraryInterpolationScratch::entropy_

private

Referenced by entropy().

◆ negln_rotprob_

Real core::pack::dunbrack::RotamerLibraryInterpolationScratch::negln_rotprob_ = 0.0

private

Referenced by negln_rotprob().

◆ rotprob_

Real core::pack::dunbrack::RotamerLibraryInterpolationScratch::rotprob_ = 0.0

private

Referenced by rotprob().

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

src/core/pack/dunbrack/RotamerLibraryScratchSpace.hh

Public Member Functions

Private Attributes

Detailed Description

Member Function Documentation

◆ chimean() [1/2]

◆ chimean() [2/2]

◆ chisd() [1/2]

◆ chisd() [2/2]

◆ dchimean_dbb() [1/2]

◆ dchimean_dbb() [2/2]

◆ dchisd_dbb() [1/2]

◆ dchisd_dbb() [2/2]

◆ dentropy_dbb() [1/2]

◆ dentropy_dbb() [2/2]

◆ dneglnrotprob_dbb() [1/2]

◆ dneglnrotprob_dbb() [2/2]

◆ drotprob_dbb() [1/2]

◆ drotprob_dbb() [2/2]

◆ entropy() [1/2]

◆ entropy() [2/2]

◆ negln_rotprob() [1/2]

◆ negln_rotprob() [2/2]

◆ rotprob() [1/2]

◆ rotprob() [2/2]

Member Data Documentation

◆ chimean_

◆ chisd_

◆ dchimean_dbb_

◆ dchisd_dbb_

◆ dentropy_dbb_

◆ dneglnrotprob_dbb_

◆ drotprob_dbb_

◆ entropy_

◆ negln_rotprob_

◆ rotprob_