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Public Member Functions | Private Attributes | List of all members
core::pack::dunbrack::DunbrackRotamerSampleData Class Reference

#include <DunbrackRotamer.hh>

Public Member Functions

 DunbrackRotamerSampleData ()
 
 DunbrackRotamerSampleData (bool is_nrchi_sample)
 
 ~DunbrackRotamerSampleData ()
 
void set_nrchi_sample (bool setting)
 Setters. More...
 
void set_nchi (Size nchi)
 
void set_rotwell (Size chi_index, Size rotwell)
 
void set_rotwell (utility::vector1< Size > const &)
 
void set_chi_mean (Size chi_index, Real mean)
 
void set_chi_sd (Size chi_index, Real sd)
 
void set_prob (Real probability)
 
void set_nrchi_lower_boundary (Real low)
 
void set_nrchi_upper_boundary (Real high)
 
void set_nrchi_probability (Real nrchi_prob)
 
bool nrchi_sample () const
 
bool chi_is_nonrotameric (Size chi) const
 
Size nchi () const
 
Size4 const & rot_well () const
 
Real4 const & chi_mean () const
 
Real4 const & chi_sd () const
 
Real probability () const
 
Real nrchi_lower_boundary () const
 
Real nrchi_upper_boundary () const
 
Real nrchi_probability () const
 
void assign_random_chi (utility::vector1< Real > &chi_angles, numeric::random::RandomGenerator &RG, core::Real factor=1.0) const
 
Real chi_probability (utility::vector1< Real > const &chi_angles, core::Real factor=1.0) const
 

Private Attributes

bool nrchi_sample_
 
Size nchi_
 Does this sample describe a semi-rotameric residue? More...
 
Size4 rot_well_
 The number of chi values the library describes; Between 1 & 4. More...
 
Real4 chi_mean_
 The integer description of the rotamer conformation. More...
 
Real4 chi_sd_
 The chi angle at the center of the distribution. More...
 
Real probability_
 Standard deviation from the center for each chi. More...
 
Real nrchi_lower_boundary_
 The probability of finding the rotamer in this rot_well. More...
 
Real nrchi_upper_boundary_
 Requires nrchi_sample_. The lower boundary of the non-rotameric chi well, in degrees. More...
 
Real nrchi_probability_
 Requires nrchi_sample_. The upper boundary of the non-rotameric chi well, in degrees. More...
 

Constructor & Destructor Documentation

core::pack::dunbrack::DunbrackRotamerSampleData::DunbrackRotamerSampleData ( )
core::pack::dunbrack::DunbrackRotamerSampleData::DunbrackRotamerSampleData ( bool  is_nrchi_sample)
core::pack::dunbrack::DunbrackRotamerSampleData::~DunbrackRotamerSampleData ( )
default

Member Function Documentation

void core::pack::dunbrack::DunbrackRotamerSampleData::assign_random_chi ( utility::vector1< Real > &  chi_angles,
numeric::random::RandomGenerator &  RG,
core::Real  factor = 1.0 
) const

References chi_mean_, chi_sd_, and nchi().

bool core::pack::dunbrack::DunbrackRotamerSampleData::chi_is_nonrotameric ( Size  chi) const
inline
Real4 const& core::pack::dunbrack::DunbrackRotamerSampleData::chi_mean ( ) const
inline
Real core::pack::dunbrack::DunbrackRotamerSampleData::chi_probability ( utility::vector1< Real > const &  chi_angles,
core::Real  factor = 1.0 
) const
Real4 const& core::pack::dunbrack::DunbrackRotamerSampleData::chi_sd ( ) const
inline
Size core::pack::dunbrack::DunbrackRotamerSampleData::nchi ( ) const
inline
Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_lower_boundary ( ) const
inline
Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_probability ( ) const
inline
bool core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_sample ( ) const
inline

References nrchi_sample_.

Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_upper_boundary ( ) const
inline
Real core::pack::dunbrack::DunbrackRotamerSampleData::probability ( ) const
inline
Size4 const& core::pack::dunbrack::DunbrackRotamerSampleData::rot_well ( ) const
inline

References rot_well_.

void core::pack::dunbrack::DunbrackRotamerSampleData::set_chi_mean ( Size  chi_index,
Real  mean 
)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_chi_sd ( Size  chi_index,
Real  sd 
)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_nchi ( Size  nchi)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_lower_boundary ( Real  low)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_probability ( Real  nrchi_prob)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_sample ( bool  setting)

Setters.

References nrchi_sample_.

void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_upper_boundary ( Real  high)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_prob ( Real  probability)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_rotwell ( Size  chi_index,
Size  rotwell 
)
void core::pack::dunbrack::DunbrackRotamerSampleData::set_rotwell ( utility::vector1< Size > const &  rotwell)

References nchi_, nrchi_sample_, and rot_well_.

Member Data Documentation

Real4 core::pack::dunbrack::DunbrackRotamerSampleData::chi_mean_
private

The integer description of the rotamer conformation.

Referenced by assign_random_chi(), chi_mean(), chi_probability(), and set_chi_mean().

Real4 core::pack::dunbrack::DunbrackRotamerSampleData::chi_sd_
private

The chi angle at the center of the distribution.

Referenced by assign_random_chi(), chi_probability(), chi_sd(), and set_chi_sd().

Size core::pack::dunbrack::DunbrackRotamerSampleData::nchi_
private

Does this sample describe a semi-rotameric residue?

Referenced by chi_is_nonrotameric(), nchi(), set_chi_mean(), set_chi_sd(), set_nchi(), and set_rotwell().

Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_lower_boundary_
private

The probability of finding the rotamer in this rot_well.

Referenced by nrchi_lower_boundary(), and set_nrchi_lower_boundary().

Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_probability_
private

Requires nrchi_sample_. The upper boundary of the non-rotameric chi well, in degrees.

Referenced by nrchi_probability(), and set_nrchi_probability().

bool core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_sample_
private
Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_upper_boundary_
private

Requires nrchi_sample_. The lower boundary of the non-rotameric chi well, in degrees.

Referenced by nrchi_upper_boundary(), and set_nrchi_upper_boundary().

Real core::pack::dunbrack::DunbrackRotamerSampleData::probability_
private

Standard deviation from the center for each chi.

Referenced by probability(), and set_prob().

Size4 core::pack::dunbrack::DunbrackRotamerSampleData::rot_well_
private

The number of chi values the library describes; Between 1 & 4.

Referenced by rot_well(), and set_rotwell().


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