core::scoring::disulfides::DisulfideMatchingEnergyContainer Class Reference

#include <DisulfideMatchingEnergyContainer.hh>

Public Member Functions
	DisulfideMatchingEnergyContainer ()
	DisulfideMatchingEnergyContainer (pose::Pose const &)
void	update (pose::Pose const &)
virtual	~DisulfideMatchingEnergyContainer ()
virtual bool	empty () const
virtual LREnergyContainerOP	clone () const
virtual ResidueNeighborConstIteratorOP	const_neighbor_iterator_begin (int resid) const
virtual ResidueNeighborConstIteratorOP	const_neighbor_iterator_end (int resid) const
virtual ResidueNeighborConstIteratorOP	const_upper_neighbor_iterator_begin (int resid) const
virtual ResidueNeighborConstIteratorOP	const_upper_neighbor_iterator_end (int resid) const
virtual ResidueNeighborIteratorOP	neighbor_iterator_begin (int resid)
virtual ResidueNeighborIteratorOP	neighbor_iterator_end (int resid)
virtual ResidueNeighborIteratorOP	upper_neighbor_iterator_begin (int resid)
virtual ResidueNeighborIteratorOP	upper_neighbor_iterator_end (int resid)
bool	disulfide_bonded (Size res1id, Size res2id) const
bool	residue_forms_disulfide (Size resid) const
Size	other_neighbor_id (Size resid) const
DisulfideAtomIndices const &	disulfide_atom_indices (Size resid) const
DisulfideAtomIndices const &	other_neighbor_atom_indices (Size resid) const
void	save_energy (Size disulfide_index, EnergyMap const &emap)
void	mark_energy_computed (Size disulfide_index)
void	mark_energy_uncomputed (Size disulfide_index)
Size	lower_neighbor_id (Size disulfide_index) const
Size	upper_neighbor_id (Size disulfide_index) const
Size	other_neighbor_id (Size disulfide_index, Size resid) const
void	accumulate_energy (Size disulfide_index, EnergyMap &emap) const
void	retrieve_energy (Size disulfide_index, EnergyMap &emap) const
bool	energy_computed (Size disulfide_index) const
Public Member Functions inherited from core::scoring::LREnergyContainer
virtual	~LREnergyContainer ()
virtual void	set_num_nodes (Size)

Static Public Attributes
static Size const	NO_DISULFIDE
	Disulfide Energy Container Class Implementation. More...

Private Member Functions
void	find_disulfides (pose::Pose const &pose)
bool	disulfides_changed (pose::Pose const &pose)
Size	num_disulfides () const

Private Attributes
utility::vector1< Size >	resid_2_disulfide_index_
utility::vector1 < chemical::ResidueTypeCOP >	disulfide_residue_types_
utility::vector1< std::pair < Size, Size > >	disulfide_partners_
utility::vector1< std::pair < DisulfideAtomIndices, DisulfideAtomIndices > >	disulfide_atom_indices_
utility::vector1< std::pair < DisulfideMatchingEnergyComponents, bool > >	disulfide_info_

Constructor & Destructor Documentation

core::scoring::disulfides::DisulfideMatchingEnergyContainer::DisulfideMatchingEnergyContainer

(

)

Referenced by clone().

core::scoring::disulfides::DisulfideMatchingEnergyContainer::DisulfideMatchingEnergyContainer

(

pose::Pose const &

pose

)

References find_disulfides().

core::scoring::disulfides::DisulfideMatchingEnergyContainer::~DisulfideMatchingEnergyContainer ( )

virtual

Member Function Documentation

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::accumulate_energy	(	Size	disulfide_index,
		EnergyMap &	emap
	)		const

References disulfide_info_, core::scoring::dslfc_rot, core::scoring::dslfc_RT, and core::scoring::dslfc_trans.

LREnergyContainerOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::clone ( ) const

virtual

Implements core::scoring::LREnergyContainer.

References disulfide_atom_indices_, disulfide_info_, disulfide_partners_, disulfide_residue_types_, DisulfideMatchingEnergyContainer(), empty(), and resid_2_disulfide_index_.

ResidueNeighborConstIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::const_neighbor_iterator_begin ( int  resid ) const

virtual

Implements core::scoring::LREnergyContainer.

References empty(), NO_DISULFIDE, and resid_2_disulfide_index_.

ResidueNeighborConstIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::const_neighbor_iterator_end ( int  resid ) const

virtual

Implements core::scoring::LREnergyContainer.

References empty().

ResidueNeighborConstIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::const_upper_neighbor_iterator_begin ( int  resid ) const

virtual

Implements core::scoring::LREnergyContainer.

References empty(), NO_DISULFIDE, other_neighbor_id(), and resid_2_disulfide_index_.

ResidueNeighborConstIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::const_upper_neighbor_iterator_end ( int  resid ) const

virtual

Implements core::scoring::LREnergyContainer.

References empty().

DisulfideAtomIndices const & core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfide_atom_indices

(

Size

resid

)

const

References disulfide_atom_indices_, disulfide_partners_, NO_DISULFIDE, and resid_2_disulfide_index_.

bool core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfide_bonded	(	Size	res1id,
		Size	res2id
	)		const

References empty(), NO_DISULFIDE, and resid_2_disulfide_index_.

bool core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfides_changed ( pose::Pose const &  pose )

private

References core::conformation::Residue::aa(), core::chemical::aa_cys, core::conformation::Residue::atom_index(), core::conformation::Residue::connect_map(), core::chemical::DISULFIDE, disulfide_residue_types_, core::chemical::ResidueType::has(), core::conformation::Residue::has_variant_type(), NO_DISULFIDE, other_neighbor_id(), core::chemical::ResConnID::resid(), resid_2_disulfide_index_, core::pose::Pose::residue(), core::chemical::ResidueType::residue_connection_id_for_atom(), core::pose::Pose::residue_type(), core::pose::Pose::total_residue(), and core::conformation::Residue::type().

Referenced by update().

bool core::scoring::disulfides::DisulfideMatchingEnergyContainer::empty ( ) const

virtual

Implements core::scoring::LREnergyContainer.

References num_disulfides().

Referenced by clone(), const_neighbor_iterator_begin(), const_neighbor_iterator_end(), const_upper_neighbor_iterator_begin(), const_upper_neighbor_iterator_end(), disulfide_bonded(), find_disulfides(), neighbor_iterator_begin(), neighbor_iterator_end(), residue_forms_disulfide(), and upper_neighbor_iterator_end().

bool core::scoring::disulfides::DisulfideMatchingEnergyContainer::energy_computed

(

Size

disulfide_index

)

const

References disulfide_info_.

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::find_disulfides ( pose::Pose const &  pose )

private

References core::conformation::Residue::aa(), core::chemical::aa_cys, core::conformation::Residue::atom_index(), core::chemical::ResidueConnection::atomno(), core::conformation::Residue::connect_map(), core::chemical::DISULFIDE, disulfide_atom_indices_, disulfide_info_, disulfide_partners_, disulfide_residue_types_, empty(), core::chemical::ResidueType::has(), core::conformation::Residue::has_variant_type(), core::chemical::ResidueType::n_residue_connections(), core::chemical::ResidueTypeSet::name(), NO_DISULFIDE, num_disulfides(), core::chemical::ResConnID::resid(), resid_2_disulfide_index_, core::pose::Pose::residue(), core::chemical::ResidueType::residue_connection(), core::pose::Pose::residue_type(), core::chemical::ResidueType::residue_type_set(), core::pose::Pose::total_residue(), core::scoring::disulfides::TR, core::conformation::Residue::type(), and utility_exit.

Referenced by DisulfideMatchingEnergyContainer(), and update().

Size core::scoring::disulfides::DisulfideMatchingEnergyContainer::lower_neighbor_id

(

Size

disulfide_index

)

const

References disulfide_partners_.

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::mark_energy_computed

(

Size

disulfide_index

)

References disulfide_info_.

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::mark_energy_uncomputed

(

Size

disulfide_index

)

References disulfide_info_.

ResidueNeighborIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::neighbor_iterator_begin ( int  resid )

virtual

Implements core::scoring::LREnergyContainer.

References empty(), NO_DISULFIDE, and resid_2_disulfide_index_.

ResidueNeighborIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::neighbor_iterator_end ( int  resid )

virtual

Implements core::scoring::LREnergyContainer.

References empty().

Size core::scoring::disulfides::DisulfideMatchingEnergyContainer::num_disulfides ( ) const

private

References disulfide_partners_.

Referenced by empty(), and find_disulfides().

DisulfideAtomIndices const & core::scoring::disulfides::DisulfideMatchingEnergyContainer::other_neighbor_atom_indices

(

Size

resid

)

const

References disulfide_atom_indices_, disulfide_partners_, NO_DISULFIDE, and resid_2_disulfide_index_.

Size core::scoring::disulfides::DisulfideMatchingEnergyContainer::other_neighbor_id

(

Size

resid

)

const

References resid_2_disulfide_index_.

Referenced by const_upper_neighbor_iterator_begin(), disulfides_changed(), and upper_neighbor_iterator_begin().

Size core::scoring::disulfides::DisulfideMatchingEnergyContainer::other_neighbor_id	(	Size	disulfide_index,
		Size	resid
	)		const

References disulfide_partners_.

bool core::scoring::disulfides::DisulfideMatchingEnergyContainer::residue_forms_disulfide

(

Size

resid

)

const

References empty(), NO_DISULFIDE, and resid_2_disulfide_index_.

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::retrieve_energy	(	Size	disulfide_index,
		EnergyMap &	emap
	)		const

References disulfide_info_, core::scoring::dslfc_rot, core::scoring::dslfc_RT, and core::scoring::dslfc_trans.

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::save_energy	(	Size	disulfide_index,
		EnergyMap const &	emap
	)

References disulfide_info_, core::scoring::dslfc_rot, core::scoring::dslfc_RT, and core::scoring::dslfc_trans.

void core::scoring::disulfides::DisulfideMatchingEnergyContainer::update

(

pose::Pose const &

pose

)

References disulfides_changed(), and find_disulfides().

Size core::scoring::disulfides::DisulfideMatchingEnergyContainer::upper_neighbor_id

(

Size

disulfide_index

)

const

References disulfide_partners_.

ResidueNeighborIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::upper_neighbor_iterator_begin ( int  resid )

virtual

Implements core::scoring::LREnergyContainer.

References NO_DISULFIDE, other_neighbor_id(), and resid_2_disulfide_index_.

ResidueNeighborIteratorOP core::scoring::disulfides::DisulfideMatchingEnergyContainer::upper_neighbor_iterator_end ( int  resid )

virtual

Implements core::scoring::LREnergyContainer.

References empty().

Member Data Documentation

utility::vector1< std::pair< DisulfideAtomIndices, DisulfideAtomIndices > > core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfide_atom_indices_

private

Referenced by clone(), disulfide_atom_indices(), find_disulfides(), and other_neighbor_atom_indices().

utility::vector1< std::pair< DisulfideMatchingEnergyComponents, bool > > core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfide_info_

private

Referenced by accumulate_energy(), clone(), energy_computed(), find_disulfides(), mark_energy_computed(), mark_energy_uncomputed(), retrieve_energy(), and save_energy().

utility::vector1< std::pair< Size, Size > > core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfide_partners_

private

Referenced by clone(), disulfide_atom_indices(), find_disulfides(), lower_neighbor_id(), num_disulfides(), other_neighbor_atom_indices(), other_neighbor_id(), and upper_neighbor_id().

utility::vector1< chemical::ResidueTypeCOP > core::scoring::disulfides::DisulfideMatchingEnergyContainer::disulfide_residue_types_

private

Referenced by clone(), disulfides_changed(), and find_disulfides().

Size const core::scoring::disulfides::DisulfideMatchingEnergyContainer::NO_DISULFIDE

static

Disulfide Energy Container Class Implementation.

Referenced by core::scoring::disulfides::DisulfideMatchingNeighborIterator::accumulate_energy(), core::scoring::disulfides::DisulfideMatchingNeighborConstIterator::accumulate_energy(), const_neighbor_iterator_begin(), const_upper_neighbor_iterator_begin(), disulfide_atom_indices(), disulfide_bonded(), disulfides_changed(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::energy_computed(), core::scoring::disulfides::DisulfideMatchingNeighborConstIterator::energy_computed(), find_disulfides(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::lower_neighbor_id(), core::scoring::disulfides::DisulfideMatchingNeighborConstIterator::lower_neighbor_id(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::mark_energy_computed(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::mark_energy_uncomputed(), neighbor_iterator_begin(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::operator++(), core::scoring::disulfides::DisulfideMatchingNeighborConstIterator::operator++(), other_neighbor_atom_indices(), residue_forms_disulfide(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::retrieve_energy(), core::scoring::disulfides::DisulfideMatchingNeighborConstIterator::retrieve_energy(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::save_energy(), core::scoring::disulfides::DisulfideMatchingNeighborIterator::upper_neighbor_id(), core::scoring::disulfides::DisulfideMatchingNeighborConstIterator::upper_neighbor_id(), and upper_neighbor_iterator_begin().

utility::vector1< Size > core::scoring::disulfides::DisulfideMatchingEnergyContainer::resid_2_disulfide_index_

private

Referenced by clone(), const_neighbor_iterator_begin(), const_upper_neighbor_iterator_begin(), disulfide_atom_indices(), disulfide_bonded(), disulfides_changed(), find_disulfides(), neighbor_iterator_begin(), other_neighbor_atom_indices(), other_neighbor_id(), residue_forms_disulfide(), and upper_neighbor_iterator_begin().

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

• src/core/scoring/disulfides/DisulfideMatchingEnergyContainer.hh
• src/core/scoring/disulfides/DisulfideMatchingEnergyContainer.cc