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core::pack::dunbrack::DunbrackRotamerSampleData Class Reference

#include <DunbrackRotamer.hh>

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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...
 

Detailed Description

Definition at line 348 of file DunbrackRotamer.hh.

Constructor & Destructor Documentation

core::pack::dunbrack::DunbrackRotamerSampleData::DunbrackRotamerSampleData ( )

Definition at line 569 of file DunbrackRotamer.cc.

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

Definition at line 578 of file DunbrackRotamer.cc.

core::pack::dunbrack::DunbrackRotamerSampleData::~DunbrackRotamerSampleData ( )

Definition at line 587 of file DunbrackRotamer.cc.

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

Definition at line 648 of file DunbrackRotamer.cc.

References chi_mean_, chi_sd_, and nchi().

bool core::pack::dunbrack::DunbrackRotamerSampleData::chi_is_nonrotameric ( Size  chi) const
inline

Definition at line 371 of file DunbrackRotamer.hh.

References nchi_, and nrchi_sample_.

Referenced by protocols::match::upstream::FullChiSampleSet::expand_samples_by_ex_behavior(), and protocols::match::upstream::FullChiSampleSet::expand_samples_for_nrchi_wi_nrchi_bin().

Real4 const& core::pack::dunbrack::DunbrackRotamerSampleData::chi_mean ( ) const
inline

Definition at line 374 of file DunbrackRotamer.hh.

References chi_mean_.

Referenced by core::pack::assign_random_continuous_rotamer(), protocols::match::upstream::FullChiSampleSet::expand_samples_by_ex_behavior(), protocols::match::upstream::FullChiSampleSet::expand_samples_by_steps_wi_sdrange(), and protocols::match::upstream::FullChiSampleSet::expand_samples_for_nrchi_wi_nrchi_bin().

Real core::pack::dunbrack::DunbrackRotamerSampleData::chi_probability ( utility::vector1< Real > const &  chi_angles,
core::Real  factor = 1.0 
) const

Definition at line 672 of file DunbrackRotamer.cc.

References protocols::MakeRotLib::angle_diff(), chi_mean_, chi_sd_, and nchi().

Real4 const& core::pack::dunbrack::DunbrackRotamerSampleData::chi_sd ( ) const
inline

Definition at line 375 of file DunbrackRotamer.hh.

References chi_sd_.

Referenced by core::pack::assign_random_continuous_rotamer(), protocols::match::upstream::FullChiSampleSet::expand_samples_by_ex_behavior(), and protocols::match::upstream::FullChiSampleSet::expand_samples_by_steps_wi_sdrange().

Size core::pack::dunbrack::DunbrackRotamerSampleData::nchi ( ) const
inline

Definition at line 372 of file DunbrackRotamer.hh.

References nchi_.

Referenced by assign_random_chi(), core::pack::assign_random_continuous_rotamer(), chi_probability(), protocols::match::upstream::FullChiSampleSet::FullChiSampleSet(), and set_nchi().

Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_lower_boundary ( ) const
inline

Definition at line 378 of file DunbrackRotamer.hh.

References nrchi_lower_boundary_, and nrchi_sample_.

Referenced by protocols::match::upstream::FullChiSampleSet::expand_samples_by_ex_behavior(), and protocols::match::upstream::FullChiSampleSet::expand_samples_for_nrchi_wi_nrchi_bin().

Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_probability ( ) const
inline

Definition at line 380 of file DunbrackRotamer.hh.

References nrchi_probability_, and nrchi_sample_.

bool core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_sample ( ) const
inline

Definition at line 370 of file DunbrackRotamer.hh.

References nrchi_sample_.

Real core::pack::dunbrack::DunbrackRotamerSampleData::nrchi_upper_boundary ( ) const
inline

Definition at line 379 of file DunbrackRotamer.hh.

References nrchi_sample_, and nrchi_upper_boundary_.

Referenced by protocols::match::upstream::FullChiSampleSet::expand_samples_by_ex_behavior(), and protocols::match::upstream::FullChiSampleSet::expand_samples_for_nrchi_wi_nrchi_bin().

Real core::pack::dunbrack::DunbrackRotamerSampleData::probability ( ) const
inline

Definition at line 376 of file DunbrackRotamer.hh.

References probability_.

Referenced by protocols::match::upstream::FullChiSampleSet::expand_samples_for_nrchi_wi_nrchi_bin(), and set_prob().

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

Definition at line 373 of file DunbrackRotamer.hh.

References rot_well_.

void core::pack::dunbrack::DunbrackRotamerSampleData::set_chi_mean ( Size  chi_index,
Real  mean 
)

Definition at line 612 of file DunbrackRotamer.cc.

References chi_mean_, and nchi_.

Referenced by 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(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_chi_sd ( Size  chi_index,
Real  sd 
)

Definition at line 618 of file DunbrackRotamer.cc.

References chi_sd_, and nchi_.

Referenced by 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(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_nchi ( Size  nchi)

Definition at line 594 of file DunbrackRotamer.cc.

References core::pack::dunbrack::DUNBRACK_MAX_SCTOR, nchi(), and nchi_.

Referenced by 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(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_lower_boundary ( Real  low)

Definition at line 629 of file DunbrackRotamer.cc.

References nrchi_lower_boundary_, and nrchi_sample_.

Referenced by core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbind(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_probability ( Real  nrchi_prob)

Definition at line 641 of file DunbrackRotamer.cc.

References nrchi_probability_, and nrchi_sample_.

Referenced by core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbind(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_sample ( bool  setting)

Setters.

Definition at line 589 of file DunbrackRotamer.cc.

References nrchi_sample_.

void core::pack::dunbrack::DunbrackRotamerSampleData::set_nrchi_upper_boundary ( Real  high)

Definition at line 635 of file DunbrackRotamer.cc.

References nrchi_sample_, and nrchi_upper_boundary_.

Referenced by core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbdep(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_all_rotamer_samples_bbind(), core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbdep(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_prob ( Real  probability)

Definition at line 624 of file DunbrackRotamer.cc.

References probability(), and probability_.

Referenced by 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(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_rotwell ( Size  chi_index,
Size  rotwell 
)

Definition at line 599 of file DunbrackRotamer.cc.

References nchi_, and rot_well_.

Referenced by 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(), and core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >::get_rotamer_bbind().

void core::pack::dunbrack::DunbrackRotamerSampleData::set_rotwell ( utility::vector1< Size > const &  rotwell)

Definition at line 605 of file DunbrackRotamer.cc.

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.

Definition at line 389 of file DunbrackRotamer.hh.

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.

Definition at line 390 of file DunbrackRotamer.hh.

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?

Definition at line 387 of file DunbrackRotamer.hh.

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.

Definition at line 393 of file DunbrackRotamer.hh.

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.

Definition at line 395 of file DunbrackRotamer.hh.

Referenced by nrchi_probability(), and set_nrchi_probability().

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

Definition at line 386 of file DunbrackRotamer.hh.

Referenced by chi_is_nonrotameric(), nrchi_lower_boundary(), nrchi_probability(), nrchi_sample(), nrchi_upper_boundary(), set_nrchi_lower_boundary(), set_nrchi_probability(), set_nrchi_sample(), set_nrchi_upper_boundary(), and set_rotwell().

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

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

Definition at line 394 of file DunbrackRotamer.hh.

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.

Definition at line 391 of file DunbrackRotamer.hh.

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.

Definition at line 388 of file DunbrackRotamer.hh.

Referenced by rot_well(), and set_rotwell().

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