Data stored inside a BuriedUnsatPenaltyNode. More...

#include <BuriedUnsatPenaltyGraph.hh>

Inheritance diagram for core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData:

Public Member Functions
	BuriedUnsatPenaltyNodeData ()
	Default constructor. More...

	BuriedUnsatPenaltyNodeData (BuriedUnsatPenaltyNodeData const &)=default
	Copy constructor (default). More...

	~BuriedUnsatPenaltyNodeData () override
	Destructor. More...

virtual BuriedUnsatPenaltyNodeDataOP	clone () const
	Create a copy by owning pointer and return the owning pointer to the copy. More...

void	residue_position (core::Size const &setting)
	Set the residue position. More...

core::Size	residue_position () const
	Get the residue position. More...

void	rotamer_index (core::Size const &setting)
	Set the residue position. More...

core::Size	rotamer_index () const
	Get the residue position. More...

void	options (BuriedUnsatPenaltyGraphOptionsCOP options_in)
	Set the options pointer. More...

BuriedUnsatPenaltyGraphOptionsCOP	options () const
	Get the options. More...

void	hbond_options (core::scoring::hbonds::HBondOptionsCOP options_in)
	Set the hbonds options pointer. More...

core::scoring::hbonds::HBondOptionsCOP	hbond_options () const
	Get the options. More...

utility::vector1 < BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > &	donor_acceptor_groups ()
	Non-const access to the donor/acceptor groups. More...

utility::vector1 < BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > const &	donor_acceptor_groups () const
	Const access to the donor/acceptor groups. More...

std::map< core::Size, core::Size > &	group_heavyatom_index_to_group_index ()
	Access the group_heavyatom_index_to_group_index_ map (non-const). More...

std::map< core::Size, core::Size > const &	group_heavyatom_index_to_group_index () const
	Access the group_heavyatom_index_to_group_index_ map (const). More...

utility::vector1< core::Size > &	donor_acceptor_groups_intrares_hbonds_donated ()
	Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (non-const). More...

utility::vector1< core::Size > const &	donor_acceptor_groups_intrares_hbonds_donated () const
	Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (const). More...

utility::vector1< core::Size > &	donor_acceptor_groups_intrares_hbonds_accepted ()
	Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (non-const). More...

utility::vector1< core::Size > const &	donor_acceptor_groups_intrares_hbonds_accepted () const
	Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (const). More...

utility::vector1< core::Size > &	donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated ()
	Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (non-const). More...

utility::vector1< core::Size > const &	donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated () const
	Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (const). More...

utility::vector1< core::Size > &	donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted ()
	Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (non-const). More...

utility::vector1< core::Size > const &	donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted () const
	Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (const). More...

Private Attributes
core::Size	residue_position_
	The residue index (in the pose) of the residue represented by this node. More...

core::Size	rotamer_index_
	The rotmaer index represented by this node. Will always be 1 if this is a non-packable position. More...

utility::vector1 < BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup >	donor_acceptor_groups_
	The donor and acceptor groups in the residue. More...

std::map< core::Size, core::Size >	group_heavyatom_index_to_group_index_
	Given the group heavyatom index (atom numbering for the residue), get the group index (in the node). More...

utility::vector1< core::Size >	donor_acceptor_groups_intrares_hbonds_donated_
	The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is a DONOR. More...

utility::vector1< core::Size >	donor_acceptor_groups_intrares_hbonds_accepted_
	The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is an ACCEPTOR. More...

utility::vector1< core::Size >	donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_
	The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is a DONOR. More...

utility::vector1< core::Size >	donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_
	The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is an ACCEPTOR. More...

BuriedUnsatPenaltyGraphOptionsCOP	options_
	A const owning pointer to an options container, containing settings for the BuriedUnsatPenaltyGraph. More...

core::scoring::hbonds::HBondOptionsCOP	hbond_options_
	A const owning pointer to an options container for hydrogen bond calculations. More...

Friends
class	::BuriedUnsatPenaltyGraphTests

class	::BuriedUnsatPenaltyGraphSymmetricTests

class	::BuriedUnsatPenaltyTests

class	::BuriedUnsatPenaltySymmetricTests

Detailed Description

Data stored inside a BuriedUnsatPenaltyNode.

This is a separate class so that nodes can rapidly be "copied", just by changing the stored pointer to the data object.

Constructor & Destructor Documentation

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::BuriedUnsatPenaltyNodeData ( )

Default constructor.

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::BuriedUnsatPenaltyNodeData ( BuriedUnsatPenaltyNodeData const & )

default

Copy constructor (default).

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::~BuriedUnsatPenaltyNodeData ( )

override

Destructor.

Member Function Documentation

BuriedUnsatPenaltyNodeDataOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::clone ( ) const

virtual

Create a copy by owning pointer and return the owning pointer to the copy.

utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups ( )

inline

Non-const access to the donor/acceptor groups.

References donor_acceptor_groups_.

utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups ( ) const

inline

Const access to the donor/acceptor groups.

References donor_acceptor_groups_.

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted ( )

inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (non-const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_.

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted ( ) const

inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_.

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated ( )

inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (non-const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_.

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated ( ) const

inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_.

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_accepted ( )

inline

Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (non-const).

References donor_acceptor_groups_intrares_hbonds_accepted_.

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_accepted ( ) const

inline

Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (const).

References donor_acceptor_groups_intrares_hbonds_accepted_.

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_donated ( )

inline

Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (non-const).

References donor_acceptor_groups_intrares_hbonds_donated_.

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_donated ( ) const

inline

Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (const).

References donor_acceptor_groups_intrares_hbonds_donated_.

std::map< core::Size, core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::group_heavyatom_index_to_group_index ( )

inline

Access the group_heavyatom_index_to_group_index_ map (non-const).

References group_heavyatom_index_to_group_index_.

std::map< core::Size, core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::group_heavyatom_index_to_group_index ( ) const

inline

Access the group_heavyatom_index_to_group_index_ map (const).

References group_heavyatom_index_to_group_index_.

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::hbond_options ( core::scoring::hbonds::HBondOptionsCOP options_in )

Set the hbonds options pointer.

This copies the input pointer; it doesn't clone the object.

References hbond_options_.

core::scoring::hbonds::HBondOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::hbond_options ( ) const

inline

Get the options.

References hbond_options_.

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::options ( BuriedUnsatPenaltyGraphOptionsCOP options_in )

Set the options pointer.

This copies the input pointer; it doesn't clone the object.

References options_.

BuriedUnsatPenaltyGraphOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::options ( ) const

inline

Get the options.

References options_.

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::residue_position ( core::Size const & setting )

Set the residue position.

References residue_position_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::residue_position ( ) const

inline

Get the residue position.

References residue_position_.

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::rotamer_index ( core::Size const & setting )

Set the residue position.

References rotamer_index_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::rotamer_index ( ) const

inline

Get the residue position.

References rotamer_index_.

Friends And Related Function Documentation

friend class ::BuriedUnsatPenaltyGraphSymmetricTests

friend

friend class ::BuriedUnsatPenaltyGraphTests

friend

friend class ::BuriedUnsatPenaltySymmetricTests

friend

friend class ::BuriedUnsatPenaltyTests

friend

Member Data Documentation

utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_

private

The donor and acceptor groups in the residue.

Referenced by donor_acceptor_groups().

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_

private

The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is an ACCEPTOR.

Referenced by donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted().

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_

private

The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is a DONOR.

Referenced by donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated().

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_accepted_

private

The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is an ACCEPTOR.

Referenced by donor_acceptor_groups_intrares_hbonds_accepted().

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_donated_

private

The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is a DONOR.

Referenced by donor_acceptor_groups_intrares_hbonds_donated().

std::map< core::Size, core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::group_heavyatom_index_to_group_index_

private

Given the group heavyatom index (atom numbering for the residue), get the group index (in the node).

Referenced by group_heavyatom_index_to_group_index().

core::scoring::hbonds::HBondOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::hbond_options_

private

A const owning pointer to an options container for hydrogen bond calculations.

Referenced by hbond_options().

BuriedUnsatPenaltyGraphOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::options_

private

A const owning pointer to an options container, containing settings for the BuriedUnsatPenaltyGraph.

Referenced by options().

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::residue_position_

private

The residue index (in the pose) of the residue represented by this node.

Referenced by residue_position().

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::rotamer_index_

private

The rotmaer index represented by this node. Will always be 1 if this is a non-packable position.

Referenced by rotamer_index().

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

src/core/pack/guidance_scoreterms/buried_unsat_penalty/graph/BuriedUnsatPenaltyGraph.hh
src/core/pack/guidance_scoreterms/buried_unsat_penalty/graph/BuriedUnsatPenaltyGraph.cc

Public Member Functions

Private Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation