#include <FlexbbRotamerSet.hh>

Public Types
typedef core::pack::rotamer_set::RotamerSet_	parent

Public Types inherited from core::pack::rotamer_set::RotamerSet_
typedef conformation::ResidueOP	ResidueOP

typedef conformation::ResidueCOP	ResidueCOP

typedef pack::dunbrack::ChiSetOP	ChiSetOP

typedef scoring::trie::RotamerTrieBaseOP	RotamerTrieBaseOP

Public Member Functions
	FlexbbRotamerSet ()

virtual	~FlexbbRotamerSet ()

void	set_owner (FlexbbRotamerSetsCAP owner)

virtual void	build_dependent_rotamers (core::pack::rotamer_set::RotamerSets const &rotamer_sets, core::pose::Pose const &pose, core::scoring::ScoreFunction const &scorefxn, core::pack::task::PackerTask const &task, core::graph::GraphCOP packer_neighbor_graph)
	Build rotamers that depend on positions of rotamers built in a previous pass This function won't work... More...

void	set_existing_residue (core::conformation::ResidueCOP residue)

Public Member Functions inherited from core::pack::rotamer_set::RotamerSet_
	RotamerSet_ ()

virtual	~RotamerSet_ ()

virtual void	build_rotamers (pose::Pose const &the_pose, scoring::ScoreFunction const &scorefxn, task::PackerTask const &task, graph::GraphCOP packer_neighbor_graph, bool use_neighbor_context=true)

virtual void	add_rotamer (conformation::Residue const &rotamer)

virtual Size	get_n_residue_types () const

virtual Size	get_n_residue_groups () const

virtual Size	get_residue_type_begin (Size which_restype) const

virtual Size	get_residue_group_begin (Size which_resgroup) const

virtual Size	get_n_rotamers_for_residue_type (Size which_resgroup) const

virtual Size	get_n_rotamers_for_residue_group (Size which_resgroup) const

virtual Size	get_residue_type_index_for_rotamer (Size which_rotamer) const

virtual Size	get_residue_group_index_for_rotamer (Size which_rotamer) const

virtual void	compute_one_body_energies (pose::Pose const &pose, scoring::ScoreFunction const &scorefxn, task::PackerTask const &task, graph::GraphCOP packer_neighbor_graph, utility::vector1< core::PackerEnergy > &energies) const

virtual void	compute_one_body_energy_maps (pose::Pose const &pose, scoring::ScoreFunction const &scorefxn, task::PackerTask const &task, graph::GraphCOP packer_neighbor_graph, utility::vector1< scoring::EnergyMap > &energies) const

virtual Size	num_rotamers () const

virtual Size	id_for_current_rotamer () const

virtual conformation::ResidueCOP	rotamer (Size rot_id) const

virtual Rotamers::const_iterator	begin () const

virtual Rotamers::const_iterator	end () const

virtual conformation::ResidueOP	nonconst_rotamer (Size rot_id)

virtual void	store_trie (Size method_enum_id, conformation::AbstractRotamerTrieOP trie)

virtual conformation::AbstractRotamerTrieCOP	get_trie (Size method_enum_id) const

virtual void	drop_rotamer (Size rot_id)

virtual void	drop_rotamers (utility::vector1< bool > const &rotamers_to_delete)

virtual void	drop_rotamers_by_index (utility::vector1< Size > const &rotamer_indices_to_delete)

void	set_extra_samples (task::PackerTask const &task, int num_10A_neighbors, int chi, chemical::ResidueTypeCOP concrete_residue, utility::vector1< Real > &extra_chi_steps) const

Protected Member Functions
virtual void	build_rotamers_for_concrete_virt (core::pose::Pose const &pose, core::scoring::ScoreFunction const &scorefxn, core::pack::task::PackerTask const &task, core::chemical::ResidueTypeCOP concrete_residue, core::graph::GraphCOP packer_neighbor_graph, bool use_neighbor_context=true)
	Creates a set of rotamers for a particular residue type (the concrete residue type) while relying on the rotamer- building instructions within the PackerTask. Use the residue in the input pose at position resid_ as the existing residue. More...

virtual core::PackerEnergy	bump_check (core::conformation::ResidueCOP rotamer, core::scoring::ScoreFunction const &sf, core::pose::Pose const &pose, core::pack::task::PackerTask const &task, core::graph::GraphCOP packer_neighbor_graph) const
	Computes the "bump energy" of a rotamer: the bump energy is the sum of rotamer's interactions with 1) the backbone-and-side chains of neighboring residues that are held fixed during this repacking optimization and 2) the backbones of neighboring residues that are changable during this repacking optimization. More...

Protected Member Functions inherited from core::pack::rotamer_set::RotamerSet_
void	build_rotamers_for_concrete (pose::Pose const &pose, scoring::ScoreFunction const &scorefxn, task::PackerTask const &task, chemical::ResidueTypeCOP concrete_residue, conformation::Residue const &existing_residue, graph::GraphCOP packer_neighbor_graph, bool use_neighbor_context=true)

void	build_dependent_rotamers_for_concrete (RotamerSets const &rotamer_sets, pose::Pose const &pose, scoring::ScoreFunction const &, task::PackerTask const &task, conformation::Residue const &existing_residue, chemical::ResidueTypeCOP concrete_residue, graph::GraphCOP packer_neighbor_graph)

void	build_optimize_H_rotamers (pose::Pose const &pose, task::PackerTask const &task, chemical::ResidueTypeCOP concrete_residue, conformation::Residue const &existing_residue, graph::GraphCOP packer_neighbor_graph)

Private Attributes
ResidueCOP	existing_residue_

FlexbbRotamerSetsCAP	owner_

Member Typedef Documentation

typedef core::pack::rotamer_set::RotamerSet_ protocols::flexpack::rotamer_set::FlexbbRotamerSet::parent

Constructor & Destructor Documentation

protocols::flexpack::rotamer_set::FlexbbRotamerSet::FlexbbRotamerSet ( )

protocols::flexpack::rotamer_set::FlexbbRotamerSet::~FlexbbRotamerSet ( )

virtual

Member Function Documentation

void protocols::flexpack::rotamer_set::FlexbbRotamerSet::build_dependent_rotamers	(	core::pack::rotamer_set::RotamerSets const &	rotamer_sets,
		core::pose::Pose const &	pose,
		core::scoring::ScoreFunction const &	scorefxn,
		core::pack::task::PackerTask const &	task,
		core::graph::GraphCOP	packer_neighbor_graph
	)

virtual

Build rotamers that depend on positions of rotamers built in a previous pass This function won't work...

Reimplemented from core::pack::rotamer_set::RotamerSet_.

References utility_exit_with_message.

void protocols::flexpack::rotamer_set::FlexbbRotamerSet::build_rotamers_for_concrete_virt	(	core::pose::Pose const &	pose,
		core::scoring::ScoreFunction const &	scorefxn,
		core::pack::task::PackerTask const &	task,
		core::chemical::ResidueTypeCOP	concrete_residue,
		core::graph::GraphCOP	packer_neighbor_graph,
		bool	use_neighbor_context = `true`
	)

protectedvirtual

Creates a set of rotamers for a particular residue type (the concrete residue type) while relying on the rotamer- building instructions within the PackerTask. Use the residue in the input pose at position resid_ as the existing residue.

Reimplemented from core::pack::rotamer_set::RotamerSet_.

References core::pack::rotamer_set::RotamerSet_::build_rotamers_for_concrete(), and existing_residue_.

core::PackerEnergy protocols::flexpack::rotamer_set::FlexbbRotamerSet::bump_check	(	core::conformation::ResidueCOP	rotamer,
		core::scoring::ScoreFunction const &	sf,
		core::pose::Pose const &	pose,
		core::pack::task::PackerTask const &	task,
		core::graph::GraphCOP	packer_neighbor_graph
	)		const

protectedvirtual

Computes the "bump energy" of a rotamer: the bump energy is the sum of rotamer's interactions with 1) the backbone-and-side chains of neighboring residues that are held fixed during this repacking optimization and 2) the backbones of neighboring residues that are changable during this repacking optimization.

Reimplemented from core::pack::rotamer_set::RotamerSet_.

References owner_, core::pack::task::PackerTask::pack_residue(), and core::pose::Pose::residue().

void protocols::flexpack::rotamer_set::FlexbbRotamerSet::set_existing_residue ( core::conformation::ResidueCOP residue )

References existing_residue_.

void protocols::flexpack::rotamer_set::FlexbbRotamerSet::set_owner ( FlexbbRotamerSetsCAP owner )

References owner_.