Each HBondEdge represents a hydrogen bond. More...

#include <HBondGraph.hh>

Inheritance diagram for core::scoring::hbonds::graph::HBondEdge:

Public Member Functions
	HBondEdge (Size first_node_ind, Size second_node_ind)

	HBondEdge (Size first_node_ind, Size second_node_ind, Real energy)

	~HBondEdge ()

Size	count_static_memory () const

Size	count_dynamic_memory () const

void	register_hbond (bool first_node_is_donor, unsigned short int local_atom_id_A, unsigned short int local_atom_id_D, unsigned short int local_atom_id_H, float energy)

float	energy () const
	this is intended to be the raw energy from the interaction graph between the rotamers represented by this->get_first_node_ind() and this->get_second_node_ind() More...

void	set_energy (Real energy)

float	score () const
	redundant interface for energy getter and setter. I find myself forgetting if the method is called "score" or "energy" so this way both are right More...

void	set_score (Real energy)

std::vector< HBondInfo > &	hbonds ()

std::vector< HBondInfo > const &	hbonds () const

void	merge_data (HBondEdge const &other, utility::vector1< Size > const &other_node_to_my_node)
	Only merges new data added by this class. Flips first_node_is_donor if necessary other_node_to_my_node is a map of node indices from the other graph to node indices in this graph. other_node_to_my_node.size() == other_graph.num_nodes() More...

HBondEdge &	operator= (HBondEdge const &src)

Private Attributes
float	energy_

std::vector< HBondInfo >	hbonds_

Detailed Description

Each HBondEdge represents a hydrogen bond.

Constructor & Destructor Documentation

core::scoring::hbonds::graph::HBondEdge::HBondEdge	(	Size	first_node_ind,
		Size	second_node_ind
	)

Referenced by count_static_memory().

core::scoring::hbonds::graph::HBondEdge::HBondEdge	(	Size	first_node_ind,
		Size	second_node_ind,
		Real	energy
	)

core::scoring::hbonds::graph::HBondEdge::~HBondEdge ( )

default

Member Function Documentation

Size core::scoring::hbonds::graph::HBondEdge::count_dynamic_memory ( ) const

References hbonds_.

Size core::scoring::hbonds::graph::HBondEdge::count_static_memory ( ) const

References HBondEdge().

float core::scoring::hbonds::graph::HBondEdge::energy ( ) const

inline

this is intended to be the raw energy from the interaction graph between the rotamers represented by this->get_first_node_ind() and this->get_second_node_ind()

References energy_.

Referenced by protocols::hbnet::HBNet::add_residue_to_network_state(), merge_data(), set_energy(), and set_score().

std::vector< HBondInfo >& core::scoring::hbonds::graph::HBondEdge::hbonds ( )

inline

References hbonds_.

Referenced by protocols::hbnet::HBNet::add_residue_to_network_state(), protocols::task_operations::PruneBuriedUnsats_RotamerSetsOperation::alter_rotamer_sets(), protocols::hbnet::edge_satisfies_heavy_unsat_for_node(), merge_data(), protocols::hbnet::NetworkState::NetworkState(), and core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::three_body_approximate_buried_unsat_calculation().

std::vector< HBondInfo > const& core::scoring::hbonds::graph::HBondEdge::hbonds ( ) const

inline

References hbonds_.

void core::scoring::hbonds::graph::HBondEdge::merge_data	(	HBondEdge const &	other,
		utility::vector1< Size > const &	other_node_to_my_node
	)

Only merges new data added by this class. Flips first_node_is_donor if necessary other_node_to_my_node is a map of node indices from the other graph to node indices in this graph. other_node_to_my_node.size() == other_graph.num_nodes()

References energy(), core::scoring::hbonds::graph::HBondInfo::first_node_is_donor(), hbonds(), hbonds_, and set_energy().

Referenced by core::scoring::hbonds::graph::HBondGraph::merge().

HBondEdge& core::scoring::hbonds::graph::HBondEdge::operator= ( HBondEdge const & src )

inline

References energy_, and hbonds_.

void core::scoring::hbonds::graph::HBondEdge::register_hbond	(	bool	first_node_is_donor,
		unsigned short int	local_atom_id_A,
		unsigned short int	local_atom_id_D,
		unsigned short int	local_atom_id_H,
		float	energy
	)