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core::pack::dunbrack::DunbrackRotamerMeanSD< S, P > Class Template Reference

forward declaration; default precision is DunbrackReal More...

#include <DunbrackRotamer.fwd.hh>

Inheritance diagram for core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >:
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Collaboration diagram for core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >:
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Public Member Functions

 DunbrackRotamerMeanSD ()
 
 DunbrackRotamerMeanSD (typename utility::vector1< P > const &chimean_in, typename utility::vector1< P > const &chisd_in, P const prob_in)
 
P chi_mean (Size which_chi) const
 
P chi_sd (Size which_chi) const
 
P rotamer_probability () const
 
P rotE () const
 
P rotE_dsecophi () const
 
P rotE_dsecopsi () const
 
P rotE_dsecophipsi () const
 
P & chi_mean (Size which_chi)
 
P & chi_sd (Size which_chi)
 
P & rotamer_probability ()
 
P & rotE ()
 
P & rotE_dsecophi ()
 
P & rotE_dsecopsi ()
 
P & rotE_dsecophipsi ()
 
void chi_mean (Size which_chi, P chi_mean_in)
 
void chi_sd (Size which_chi, P chi_sd_in)
 
void rotamer_probability (P rotprob_in)
 

Private Attributes

utility::fixedsizearray1< P, S > chi_mean_
 
utility::fixedsizearray1< P, S > chi_sd_
 
P rotamer_probability_
 
P rotE_
 
P rotE_dsecophi_
 
P rotE_dsecopsi_
 
P rotE_dsecophipsi_
 

Detailed Description

template<Size S, class P = DunbrackReal>
class core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >

forward declaration; default precision is DunbrackReal

A class who's size is known at compile time. A vector of these objects will occupy a perfectly contiguous region of memory, with no extra space allocated for pointers. These objects may be rapidly allocated and deallocated on the stack.

S for Size, P for Precision. Now incorporating the bicubic spline code from numerical recipies that was ported to Rosetta from the Meiler lab code base (biotools?) by Steven Combs.

Definition at line 50 of file DunbrackRotamer.fwd.hh.

Constructor & Destructor Documentation

template<Size S, class P = DunbrackReal>
core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::DunbrackRotamerMeanSD ( )
inline

Definition at line 61 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::DunbrackRotamerMeanSD ( typename utility::vector1< P > const &  chimean_in,
typename utility::vector1< P > const &  chisd_in,
P const  prob_in 
)
inline

Definition at line 80 of file DunbrackRotamer.hh.

Member Function Documentation

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_mean ( Size  which_chi) const
inline

Definition at line 103 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::assign_chi_for_interpolated_rotamer(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::chisamples_for_rotamer_and_chi(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbind(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_rotamer(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind(), core::pack::dunbrack::increase_rotamer_precision(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::packed_rotamer_2_regular_rotamer().

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_mean ( Size  which_chi)
inline

Definition at line 162 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
void core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_mean ( Size  which_chi,
P  chi_mean_in 
)
inline

Definition at line 219 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_sd ( Size  which_chi) const
inline

Definition at line 119 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::assign_chi_for_interpolated_rotamer(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::chisamples_for_rotamer_and_chi(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbind(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_rotamer(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind(), core::pack::dunbrack::increase_rotamer_precision(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::packed_rotamer_2_regular_rotamer().

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_sd ( Size  which_chi)
inline

Definition at line 179 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
void core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_sd ( Size  which_chi,
P  chi_sd_in 
)
inline

Definition at line 223 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotamer_probability ( ) const
inline

Definition at line 136 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::assign_random_rotamer(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::best_rotamer_energy(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::enumerate_chi_sets(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::fill_rotamer_vector(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbdep(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_probability_for_rotamer(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_probability_for_rotamer_bbind(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::get_rotamer(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind(), core::pack::dunbrack::increase_rotamer_precision(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::initialize_bicubic_splines(), core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::interpolate_rotamers(), core::pack::dunbrack::interpolate_rotamers(), and core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >::packed_rotamer_2_regular_rotamer().

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotamer_probability ( )
inline

Definition at line 196 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
void core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotamer_probability ( P  rotprob_in)
inline

Definition at line 227 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE ( ) const
inline

Definition at line 141 of file DunbrackRotamer.hh.

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

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE ( )
inline

Definition at line 200 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecophi ( ) const
inline

Definition at line 146 of file DunbrackRotamer.hh.

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

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecophi ( )
inline

Definition at line 205 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecophipsi ( ) const
inline

Definition at line 156 of file DunbrackRotamer.hh.

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

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecophipsi ( )
inline

Definition at line 215 of file DunbrackRotamer.hh.

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecopsi ( ) const
inline

Definition at line 151 of file DunbrackRotamer.hh.

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

template<Size S, class P = DunbrackReal>
P& core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecopsi ( )
inline

Definition at line 210 of file DunbrackRotamer.hh.

Member Data Documentation

template<Size S, class P = DunbrackReal>
utility::fixedsizearray1< P, S > core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_mean_
private

Definition at line 232 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::chi_mean(), and core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::DunbrackRotamerMeanSD().

template<Size S, class P = DunbrackReal>
utility::fixedsizearray1< P, S > core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::chi_sd_
private

Definition at line 236 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::chi_sd(), and core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::DunbrackRotamerMeanSD().

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotamer_probability_
private

Definition at line 240 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::rotamer_probability().

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_
private

Definition at line 241 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::rotE().

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecophi_
private

Definition at line 242 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::rotE_dsecophi().

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecophipsi_
private

Definition at line 244 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::rotE_dsecophipsi().

template<Size S, class P = DunbrackReal>
P core::pack::dunbrack::DunbrackRotamerMeanSD< S, P >::rotE_dsecopsi_
private

Definition at line 243 of file DunbrackRotamer.hh.

Referenced by core::pack::dunbrack::DunbrackRotamerMeanSD< S, Real >::rotE_dsecopsi().

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