#include <ContinuousRotamerSet.hh>

Inheritance diagram for core::pack::rotamer_set::ContinuousRotamerSet:

Public Member Functions
	ContinuousRotamerSet ()

	~ContinuousRotamerSet () override

void	build_rotamers (pose::Pose const &pose, Size resid, task::PackerTask const &task)

Size	get_n_residue_types () const

Size	get_n_sampling_rotamers_for_rotblock (Size which_restype) const

Size	get_n_baserotamers_for_rotblock (Size which_restype) const

Size	get_rotblock_index_for_sampling_rotamer (Size which_rotamer) const
	Rotamers i to i+j of all the same residue type are grouped together. This function returns the index of the residue type in a contiguous block of rotamers. E.g. rotamers 100 to 120 might all be lysine rotamers, and might be the 8th residue type, with the first 7 residue types spanning rotamers 1 to 99. If new lysine rotamers are appended to the end of the rotamer set, they are considered to be in a separate residue type block. Lysine rotamers 200 to 210 might be block 15 while lysine rotamers 100 to 120 are still block 7. More...

Size	num_base_rotamers_total () const

Size	num_sampling_rotamers_total () const

Size	sampling_id_for_current_rotamer () const

utility::vector1< Vector > const &	current_rotamer_coords () const

Size	resid () const

chemical::ResidueTypeCOP	restype_for_rotblock (Size rotblock) const

dunbrack::DunbrackRotamerSampleData const &	baserotamer_data (Size aa_ind, Size rotid_for_aa) const

Size	pick_baserotamer_from_rotblock (Size aa_ind, Real rand_btw_0_and_1) const

Private Types
typedef utility::VirtualBase	parent

typedef utility::vector1< dunbrack::DunbrackRotamerSampleData >	RotamersForAA

Private Member Functions
void	determine_rotcounts_for_restype (Size)

Private Attributes
Size	resid_

Size	input_rotamer_samplingrot_index_

Size	input_rotamer_rotblock_

utility::vector1< Vector >	input_rotamer_coords_

Size	n_restypes_

utility::vector1< chemical::AA >	aa_for_rotblock_

utility::vector1< chemical::ResidueTypeCOP >	restype_for_rotblock_

Size	n_baserots_total_

utility::vector1< Size >	n_baserotamers_for_rotblock_

utility::vector1< Size >	baserots_offsets_

utility::vector1< Size >	aa_block_for_baserotamer_

Size	n_samplingrots_total_

utility::vector1< Size >	n_samplingrots_for_rotblock_

utility::vector1< Size >	samplingrot_offsets_

utility::vector1< Size >	aa_block_for_samplingrotamer_

utility::vector1< RotamersForAA >	samples_

Member Typedef Documentation

◆ parent

typedef utility::VirtualBase core::pack::rotamer_set::ContinuousRotamerSet::parent

private

◆ RotamersForAA

typedef utility::vector1< dunbrack::DunbrackRotamerSampleData > core::pack::rotamer_set::ContinuousRotamerSet::RotamersForAA

private

Constructor & Destructor Documentation

◆ ContinuousRotamerSet()

core::pack::rotamer_set::ContinuousRotamerSet::ContinuousRotamerSet ( )

◆ ~ContinuousRotamerSet()

core::pack::rotamer_set::ContinuousRotamerSet::~ContinuousRotamerSet ( )

overridedefault

Member Function Documentation

◆ baserotamer_data()

dunbrack::DunbrackRotamerSampleData const & core::pack::rotamer_set::ContinuousRotamerSet::baserotamer_data	(	Size	aa_ind,
		Size	rotid_for_aa
	)		const

References samples_.

Referenced by core::pack::assign_random_continuous_rotamer().

◆ build_rotamers()

void core::pack::rotamer_set::ContinuousRotamerSet::build_rotamers	(	pose::Pose const &	pose,
		Size	resid,
		task::PackerTask const &	task
	)

References aa_block_for_baserotamer_, aa_block_for_samplingrotamer_, aa_for_rotblock_, core::pack::task::ResidueLevelTask::allowed_residue_types_begin(), core::pack::task::ResidueLevelTask::allowed_residue_types_end(), baserots_offsets_, determine_rotcounts_for_restype(), core::pack::task::ResidueLevelTask::include_current(), input_rotamer_coords_, input_rotamer_rotblock_, input_rotamer_samplingrot_index_, core::chemical::ResidueType::is_beta_aa(), core::conformation::Residue::mainchain_torsion(), MAX_BB_DEPENDENCIES, n_baserotamers_for_rotblock_, n_baserots_total_, n_restypes_, n_samplingrots_for_rotblock_, n_samplingrots_total_, core::conformation::Residue::natoms(), core::pose::Pose::phi(), core::pose::Pose::psi(), resid(), resid_, core::pose::Pose::residue(), core::pack::task::PackerTask::residue_task(), core::pose::Pose::residue_type(), restype_for_rotblock_, core::chemical::ResidueTypeBase::rotamer_library_specification(), samples_, samplingrot_offsets_, core::pose::Pose::theta(), core::pack::rotamer_set::TR(), core::conformation::Residue::type(), and core::conformation::Residue::xyz().

◆ current_rotamer_coords()

utility::vector1< Vector > const & core::pack::rotamer_set::ContinuousRotamerSet::current_rotamer_coords ( ) const

References input_rotamer_coords_.

Referenced by core::pack::assign_random_continuous_rotamer().

◆ determine_rotcounts_for_restype()

void core::pack::rotamer_set::ContinuousRotamerSet::determine_rotcounts_for_restype ( Size restype_ind )

private

References input_rotamer_rotblock_, n_baserotamers_for_rotblock_, n_samplingrots_for_rotblock_, restype_for_rotblock_, and samples_.

Referenced by build_rotamers().

◆ get_n_baserotamers_for_rotblock()

Size core::pack::rotamer_set::ContinuousRotamerSet::get_n_baserotamers_for_rotblock ( Size which_restype ) const

References samples_.

Referenced by core::pack::assign_random_continuous_rotamer().

◆ get_n_residue_types()

Size core::pack::rotamer_set::ContinuousRotamerSet::get_n_residue_types ( ) const

Note, its entirely possible for two residue types to be the "same amino acid", e.g. HIS and HIS_D.

References n_restypes_.

◆ get_n_sampling_rotamers_for_rotblock()

Size core::pack::rotamer_set::ContinuousRotamerSet::get_n_sampling_rotamers_for_rotblock ( Size which_restype ) const

References n_samplingrots_for_rotblock_.

◆ get_rotblock_index_for_sampling_rotamer()

Size core::pack::rotamer_set::ContinuousRotamerSet::get_rotblock_index_for_sampling_rotamer ( Size which_rotamer ) const

Rotamers i to i+j of all the same residue type are grouped together. This function returns the index of the residue type in a contiguous block of rotamers. E.g. rotamers 100 to 120 might all be lysine rotamers, and might be the 8th residue type, with the first 7 residue types spanning rotamers 1 to 99. If new lysine rotamers are appended to the end of the rotamer set, they are considered to be in a separate residue type block. Lysine rotamers 200 to 210 might be block 15 while lysine rotamers 100 to 120 are still block 7.

References aa_block_for_samplingrotamer_.

Referenced by core::pack::assign_random_continuous_rotamer().