A hydrogen bond between two atoms in two residues. Since this is tied to a BuriedUnsatPenaltyEdge (which in turn is associated with two residues), it stores only donor group index and acceptor group index. The group indices match the indexing in the corresponding node. More...

#include <BuriedUnsatPenaltyGraph.hh>

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

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

	BuriedUnsatPenaltyGraphHbond (bool const first_node_is_the_acceptor, core::Size const donor_group_index, core::Size const acceptor_group_index, core::Real const energy, core::Size const lower_numbered_node_symmetry_copy_index, core::Size const higher_numbered_node_symmetry_copy_index)
	Initialization constructor. More...

	BuriedUnsatPenaltyGraphHbond (BuriedUnsatPenaltyGraphHbond const &src)
	Copy constructor. More...

	~BuriedUnsatPenaltyGraphHbond () override
	Destructor. More...

BuriedUnsatPenaltyGraphHbond &	operator= (BuriedUnsatPenaltyGraphHbond const &src)
	Assignment operator. More...

core::Size	donor_group () const
	Get the index of the Hbond donor group in the donor residue. More...

core::Size	acceptor_group () const
	Get the index of the Hbond acceptor group in the donor residue. More...

bool	first_node_is_the_acceptor () const
	Is the first node the acceptor? More...

core::Size	lower_numbered_node_symmetry_copy_index () const
	Get the symmetry copy index of the lower-numbered node. More...

core::Size	higher_numbered_node_symmetry_copy_index () const
	Get the symmetry copy index of the higher-numbered node. More...

core::Size	acceptor_symmetry_copy_index () const
	Get the symmetry copy index of the node that's the acceptor. More...

core::Size	donor_symmetry_copy_index () const
	Get the symmetry copy index of the node that's the donor. More...

Private Attributes
bool	first_node_is_the_acceptor_
	Is the first node the acceptor? More...

core::Size	donor_group_index_
	The index of the Hbond donor group in the donor residue. More...

core::Size	acceptor_group_index_
	The index of the Hbond acceptor group in the acceptor residue. More...

core::Real	energy_
	The energy of the hydrogen bond. More...

core::Size	lower_numbered_node_symmetry_copy_index_
	The symmetry copy index of the lower-numbered node. More...

core::Size	higher_numbered_node_symmetry_copy_index_
	The symmetry copy index of the higher-numbered node. More...

Friends
class	::BuriedUnsatPenaltyGraphTests

class	::BuriedUnsatPenaltyGraphSymmetricTests

class	::BuriedUnsatPenaltyTests

class	::BuriedUnsatPenaltySymmetricTests

Detailed Description

A hydrogen bond between two atoms in two residues. Since this is tied to a BuriedUnsatPenaltyEdge (which in turn is associated with two residues), it stores only donor group index and acceptor group index. The group indices match the indexing in the corresponding node.

A "donor group" can be a single atom or a collection of related atoms (e.g. the pair of NH2 protons in an aspartate side-chain). This allows us to impose a little bit of prior knowledge: sometimes, you're satisfied if one of the protons in a group is making a hydrogen bond.

Constructor & Destructor Documentation

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

Default constructor.

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::BuriedUnsatPenaltyGraphHbond	(	bool const	first_node_is_the_acceptor,
		core::Size const	donor_group_index,
		core::Size const	acceptor_group_index,
		core::Real const	energy,
		core::Size const	lower_numbered_node_symmetry_copy_index,
		core::Size const	higher_numbered_node_symmetry_copy_index
	)

Initialization constructor.

References acceptor_group_index_, donor_group_index_, higher_numbered_node_symmetry_copy_index_, and lower_numbered_node_symmetry_copy_index_.

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::BuriedUnsatPenaltyGraphHbond ( BuriedUnsatPenaltyGraphHbond const & src )

Copy constructor.

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

overridedefault

Destructor.

Member Function Documentation

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::acceptor_group ( ) const

inline

Get the index of the Hbond acceptor group in the donor residue.

References acceptor_group_index_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::acceptor_symmetry_copy_index ( ) const

Get the symmetry copy index of the node that's the acceptor.

Returns 1 in the asymmetric case.

References first_node_is_the_acceptor_, higher_numbered_node_symmetry_copy_index_, and lower_numbered_node_symmetry_copy_index_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::donor_group ( ) const

inline

Get the index of the Hbond donor group in the donor residue.

References donor_group_index_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::donor_symmetry_copy_index ( ) const

Get the symmetry copy index of the node that's the donor.

Returns 1 in the asymmetric case.

References first_node_is_the_acceptor_, higher_numbered_node_symmetry_copy_index_, and lower_numbered_node_symmetry_copy_index_.

bool core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::first_node_is_the_acceptor ( ) const

inline

Is the first node the acceptor?

References first_node_is_the_acceptor_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::higher_numbered_node_symmetry_copy_index ( ) const

inline

Get the symmetry copy index of the higher-numbered node.

Returns 1 in the asymmetric case.

References higher_numbered_node_symmetry_copy_index_.

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::lower_numbered_node_symmetry_copy_index ( ) const

inline

Get the symmetry copy index of the lower-numbered node.

Returns 1 in the asymmetric case.

References lower_numbered_node_symmetry_copy_index_.

BuriedUnsatPenaltyGraphHbond & core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::operator= ( BuriedUnsatPenaltyGraphHbond const & src )

Assignment operator.

References acceptor_group_index_, donor_group_index_, energy_, first_node_is_the_acceptor_, higher_numbered_node_symmetry_copy_index_, and lower_numbered_node_symmetry_copy_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

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::acceptor_group_index_

private

The index of the Hbond acceptor group in the acceptor residue.

Referenced by acceptor_group(), BuriedUnsatPenaltyGraphHbond(), and operator=().

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::donor_group_index_

private

The index of the Hbond donor group in the donor residue.

Referenced by BuriedUnsatPenaltyGraphHbond(), donor_group(), and operator=().

core::Real core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::energy_

private

The energy of the hydrogen bond.

Referenced by operator=().

bool core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::first_node_is_the_acceptor_

private

Is the first node the acceptor?

Referenced by acceptor_symmetry_copy_index(), donor_symmetry_copy_index(), first_node_is_the_acceptor(), and operator=().

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::higher_numbered_node_symmetry_copy_index_

private

The symmetry copy index of the higher-numbered node.

Always 1 in the asymmetric case.

Referenced by acceptor_symmetry_copy_index(), BuriedUnsatPenaltyGraphHbond(), donor_symmetry_copy_index(), higher_numbered_node_symmetry_copy_index(), and operator=().

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyGraphHbond::lower_numbered_node_symmetry_copy_index_

private

The symmetry copy index of the lower-numbered node.

Always 1 in the asymmetric case.

Referenced by acceptor_symmetry_copy_index(), BuriedUnsatPenaltyGraphHbond(), donor_symmetry_copy_index(), lower_numbered_node_symmetry_copy_index(), and operator=().

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