#include <FlexbbInteractionGraph.hh>

Inheritance diagram for protocols::flexpack::interaction_graph::FlexbbEdge:

Collaboration diagram for protocols::flexpack::interaction_graph::FlexbbEdge:

Public Types
typedef core::pack::interaction_graph::EdgeBase	parent

typedef core::PackerEnergy	PackerEnergy

typedef core::Real	Real

typedef core::Size	Size

Public Member Functions
	FlexbbEdge (FlexbbInteractionGraph *owner, int first_node_ind, int second_node_ind)

virtual	~FlexbbEdge ()

bool	get_nodes_from_same_flexseg () const

void	set_alt_state (int node_index, int new_state, FlexbbSparseMatrixIndex const &state_info)
	Called by FlexbbNode in prepare_for_bb_jump: Edges must know the alternate states that nodes are considering. Precondition: alt_state_ for a fixed node must match its cur_state_. More...

void	acknowledge_partial_state_assignment (int node_index, int new_state, FlexbbSparseMatrixIndex const &state_info)

void	note_state_substitution_accepted ()
	Copy alt data to current data after a state substitution. More...

void	reset_alternate_states_for_uncommited_substitution ()
	After a rejected state substitution, the FlexbbNode will call this function to reset the alt_state data to establish the invariant that the alternate state held on the flexbb edges reflect the the current state of those nodes not considering a state substitution. More...

virtual unsigned int	count_dynamic_memory () const

PackerEnergy	cur_energy () const

PackerEnergy	alt_energy () const

Public Member Functions inherited from core::pack::interaction_graph::EdgeBase
virtual	~EdgeBase ()
	copy constructor, do not use More...

	EdgeBase (InteractionGraphBase *owner, int first_node_ind, int second_node_ind)
	main constructor for edge, no default nor copy constructors More...

int	get_other_ind (int callers_index) const
	returns the index of the other node that the edge is incident upon More...

NodeBase *	get_other_node (int callers_index) const
	returns a pointer to the other node that the edge is incident upon More...

int	get_first_node_ind () const
	returns the index of the smaller-indexed node More...

int	get_second_node_ind () const
	returns the index of the larger-indexed node More...

void	set_pos_in_owners_list (std::list< EdgeBase * >::iterator edge_iterator)
	edge keeps iterator to its position in it's owner's edge list More...

void	set_pos_in_node_edgevector (int callers_index, int position)
	edge keeps index it has in node_ind's edge vector More...

bool	same_edge (int node1, int node2) const
	returns true if this edge connects nodes of index node1 and node2 the order of node1 and node2 is not important More...

virtual void	declare_energies_final ()=0

virtual void	prepare_for_simulated_annealing ()=0

virtual unsigned int	count_static_memory () const =0

Real	edge_weight () const

virtual void	set_edge_weight (Real weight)=0

InteractionGraphBase const *	get_owner () const

InteractionGraphBase *	get_owner ()

Protected Member Functions
FlexbbNode const *	get_flexbb_node (int index) const

FlexbbNode *	get_flexbb_node (int index)

FlexbbInteractionGraph const *	get_flexbbig_owner () const

FlexbbInteractionGraph *	get_flexbbig_owner ()

int	num_bb (int node)

bool	nodes_part_of_same_flexseg () const

bool	nodes_considering_bb_move () const

void	set_nodes_considering_bb_move (bool status)

int	nodes_cur_state (int node) const

FlexbbSparseMatrixIndex const &	nodes_cur_info (int node) const

int	nodes_alt_state (int node) const

FlexbbSparseMatrixIndex const &	nodes_alt_info (int node) const

bool	alt_e_up_to_date () const

void	set_nodes_cur_state (int node, int setting)
	Set the currently assigned state for a node; node == 0 \|\| 1. More...

void	set_nodes_cur_info (int node, FlexbbSparseMatrixIndex const &setting)

void	set_nodes_alt_state (int node, int setting)
	Set the altnernate state being considered for a node; node == 0 \|\| 1. More...

void	set_nodes_alt_info (int node, FlexbbSparseMatrixIndex const &setting)

void	set_cur_energy (PackerEnergy setting)

void	set_alt_energy (PackerEnergy setting)

void	copy_alternate_to_current ()

void	set_node_state_to_zero (int which_node)

Protected Member Functions inherited from core::pack::interaction_graph::EdgeBase
int	get_node_index (int index) const

int	get_num_states_for_node (int index) const

NodeBase const *	get_node (int index) const

NodeBase *	get_node (int index)

int	get_edges_position_in_nodes_edge_vector (int index) const

int	which_node (int node_index) const
	is a node the first or second node this edge is incident upon? More...

void	edge_weight (Real)
	protected setter of the edge weight. To be called by derived classes after they have completed the conversion from the previous edge weighting to the new edge weighting. More...

Private Member Functions
	FlexbbEdge ()

	FlexbbEdge (FlexbbEdge const &)

Private Attributes
bool const	nodes_part_of_same_flexseg_

int	nodes_num_bb_ [2]

int	nodes_cur_state_ [2]

FlexbbSparseMatrixIndex	nodes_cur_info_ [2]

int	nodes_alt_state_ [2]

FlexbbSparseMatrixIndex	nodes_alt_info_ [2]

PackerEnergy	cur_energy_

PackerEnergy	alt_energy_

bool	alt_e_up_to_date_

bool	nodes_considering_bb_move_

Detailed Description

Definition at line 298 of file FlexbbInteractionGraph.hh.

Member Typedef Documentation

typedef core::PackerEnergy protocols::flexpack::interaction_graph::FlexbbEdge::PackerEnergy

Definition at line 302 of file FlexbbInteractionGraph.hh.

typedef core::pack::interaction_graph::EdgeBase protocols::flexpack::interaction_graph::FlexbbEdge::parent

Definition at line 301 of file FlexbbInteractionGraph.hh.

typedef core::Real protocols::flexpack::interaction_graph::FlexbbEdge::Real

Definition at line 303 of file FlexbbInteractionGraph.hh.

typedef core::Size protocols::flexpack::interaction_graph::FlexbbEdge::Size

Definition at line 304 of file FlexbbInteractionGraph.hh.

Constructor & Destructor Documentation

protocols::flexpack::interaction_graph::FlexbbEdge::FlexbbEdge	(	FlexbbInteractionGraph *	owner,
		int	first_node_ind,
		int	second_node_ind
	)

Definition at line 459 of file FlexbbInteractionGraph.cc.

References get_flexbb_node(), protocols::flexpack::interaction_graph::FlexbbNode::get_num_distinct_backbones(), nodes_alt_state_, nodes_cur_state_, and nodes_num_bb_.

protocols::flexpack::interaction_graph::FlexbbEdge::~FlexbbEdge ( )

virtual

Definition at line 479 of file FlexbbInteractionGraph.cc.

protocols::flexpack::interaction_graph::FlexbbEdge::FlexbbEdge ( )

private

protocols::flexpack::interaction_graph::FlexbbEdge::FlexbbEdge ( FlexbbEdge const & )

private

Member Function Documentation

void protocols::flexpack::interaction_graph::FlexbbEdge::acknowledge_partial_state_assignment	(	int	node_index,
		int	new_state,
		FlexbbSparseMatrixIndex const &	state_info
	)

Definition at line 503 of file FlexbbInteractionGraph.cc.

References alt_e_up_to_date_, alt_energy_, cur_energy_, nodes_alt_info_, nodes_alt_state_, nodes_considering_bb_move_, nodes_cur_info_, nodes_cur_state_, and core::pack::interaction_graph::EdgeBase::which_node().

Referenced by protocols::flexpack::interaction_graph::FlexbbNode::inform_incident_edges_about_partial_state_assignment().

bool protocols::flexpack::interaction_graph::FlexbbEdge::alt_e_up_to_date ( ) const

inlineprotected

Definition at line 393 of file FlexbbInteractionGraph.hh.

References alt_e_up_to_date_.

Referenced by protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::get_alt_stateE().

PackerEnergy protocols::flexpack::interaction_graph::FlexbbEdge::alt_energy ( ) const

inline

Definition at line 343 of file FlexbbInteractionGraph.hh.

References alt_e_up_to_date_, and alt_energy_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node(), protocols::flexpack::interaction_graph::OTFFlexbbInteractionGraph::debug_note_projected_deltaE_of_considered_substitution(), and protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::get_alt_stateE().

void protocols::flexpack::interaction_graph::FlexbbEdge::copy_alternate_to_current ( )

protected

Definition at line 553 of file FlexbbInteractionGraph.cc.

References alt_e_up_to_date_, alt_energy_, cur_energy_, nodes_alt_info_, nodes_alt_state_, nodes_considering_bb_move_, nodes_cur_info_, and nodes_cur_state_.

unsigned int protocols::flexpack::interaction_graph::FlexbbEdge::count_dynamic_memory ( ) const

virtual

Reimplemented from core::pack::interaction_graph::EdgeBase.

Reimplemented in protocols::flexpack::interaction_graph::MinimalistFlexbbEdge, and protocols::flexpack::interaction_graph::OTFFlexbbEdge.

Definition at line 547 of file FlexbbInteractionGraph.cc.

References core::pack::interaction_graph::EdgeBase::count_dynamic_memory().

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::count_dynamic_memory().

PackerEnergy protocols::flexpack::interaction_graph::FlexbbEdge::cur_energy ( ) const

inline

Definition at line 342 of file FlexbbInteractionGraph.hh.

References cur_energy_.

Referenced by protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::acknowledge_substitution(), protocols::flexpack::interaction_graph::MinimalistFlexbbInteractionGraph::get_energy_sum_for_vertex_group(), and protocols::flexpack::interaction_graph::FlexbbInteractionGraph::update_internal_energy_totals().

FlexbbNode const* protocols::flexpack::interaction_graph::FlexbbEdge::get_flexbb_node ( int index) const

inlineprotected

Definition at line 349 of file FlexbbInteractionGraph.hh.

References core::pack::interaction_graph::EdgeBase::get_node().

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node(), and FlexbbEdge().

FlexbbNode* protocols::flexpack::interaction_graph::FlexbbEdge::get_flexbb_node ( int index)

inlineprotected

Definition at line 353 of file FlexbbInteractionGraph.hh.

References core::pack::interaction_graph::EdgeBase::get_node().

FlexbbInteractionGraph const * protocols::flexpack::interaction_graph::FlexbbEdge::get_flexbbig_owner ( ) const

inlineprotected

Definition at line 677 of file FlexbbInteractionGraph.hh.

References core::pack::interaction_graph::EdgeBase::get_owner().

FlexbbInteractionGraph * protocols::flexpack::interaction_graph::FlexbbEdge::get_flexbbig_owner ( )

inlineprotected

Definition at line 681 of file FlexbbInteractionGraph.hh.

References core::pack::interaction_graph::EdgeBase::get_owner().

bool protocols::flexpack::interaction_graph::FlexbbEdge::get_nodes_from_same_flexseg ( ) const

inline

Definition at line 316 of file FlexbbInteractionGraph.hh.

References nodes_part_of_same_flexseg_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::prepare_for_simulated_annealing(), and protocols::flexpack::interaction_graph::FlexbbNode::update_internal_vectors().

FlexbbSparseMatrixIndex const& protocols::flexpack::interaction_graph::FlexbbEdge::nodes_alt_info ( int node) const

inlineprotected

Definition at line 392 of file FlexbbInteractionGraph.hh.

References nodes_alt_info_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), and protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node().

int protocols::flexpack::interaction_graph::FlexbbEdge::nodes_alt_state ( int node) const

inlineprotected

Definition at line 391 of file FlexbbInteractionGraph.hh.

References nodes_alt_state_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::alt_rot(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), and protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node().

bool protocols::flexpack::interaction_graph::FlexbbEdge::nodes_considering_bb_move ( ) const

inlineprotected

Definition at line 379 of file FlexbbInteractionGraph.hh.

References nodes_considering_bb_move_.

FlexbbSparseMatrixIndex const& protocols::flexpack::interaction_graph::FlexbbEdge::nodes_cur_info ( int node) const

inlineprotected

Definition at line 390 of file FlexbbInteractionGraph.hh.

References nodes_cur_info_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), and protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node().

int protocols::flexpack::interaction_graph::FlexbbEdge::nodes_cur_state ( int node) const

inlineprotected

Definition at line 389 of file FlexbbInteractionGraph.hh.

References nodes_cur_state_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node(), and protocols::flexpack::interaction_graph::MinimalistFlexbbEdge::set_edge_weight().

bool protocols::flexpack::interaction_graph::FlexbbEdge::nodes_part_of_same_flexseg ( ) const

inlineprotected

Definition at line 373 of file FlexbbInteractionGraph.hh.

References nodes_part_of_same_flexseg_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compact_bbindex(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node(), and protocols::flexpack::interaction_graph::OTFFlexbbEdge::OTFFlexbbEdge().

void protocols::flexpack::interaction_graph::FlexbbEdge::note_state_substitution_accepted ( )

Copy alt data to current data after a state substitution.

Definition at line 523 of file FlexbbInteractionGraph.cc.

References alt_energy_, cur_energy_, nodes_alt_info_, nodes_alt_state_, nodes_considering_bb_move_, nodes_cur_info_, and nodes_cur_state_.

Referenced by protocols::flexpack::interaction_graph::FlexbbNode::have_edges_copy_alternate_to_current(), and protocols::flexpack::interaction_graph::FlexbbNode::have_edges_copy_alternate_to_current_following_flexbb_accept().

int protocols::flexpack::interaction_graph::FlexbbEdge::num_bb ( int node)

inlineprotected

Definition at line 366 of file FlexbbInteractionGraph.hh.

References nodes_num_bb_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::OTFFlexbbEdge(), and protocols::flexpack::interaction_graph::OTFFlexbbEdge::prepare_for_simulated_annealing().

void protocols::flexpack::interaction_graph::FlexbbEdge::reset_alternate_states_for_uncommited_substitution ( )

After a rejected state substitution, the FlexbbNode will call this function to reset the alt_state data to establish the invariant that the alternate state held on the flexbb edges reflect the the current state of those nodes not considering a state substitution.

Definition at line 534 of file FlexbbInteractionGraph.cc.

References alt_e_up_to_date_, alt_energy_, cur_energy_, nodes_alt_info_, nodes_alt_state_, nodes_considering_bb_move_, nodes_cur_info_, and nodes_cur_state_.

Referenced by protocols::flexpack::interaction_graph::FlexbbNode::inform_edges_considered_fixedbb_substition_uncommitted(), and protocols::flexpack::interaction_graph::MinimalistFlexbbNode::resolve_uncommitted_substitution().

void protocols::flexpack::interaction_graph::FlexbbEdge::set_alt_energy ( PackerEnergy setting)

inlineprotected

Definition at line 403 of file FlexbbInteractionGraph.hh.

References alt_e_up_to_date_, and alt_energy_.

Referenced by protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_altbbconf_alternate_state_energy(), protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_first_node(), and protocols::flexpack::interaction_graph::OTFFlexbbEdge::compute_samebbconf_alternate_state_energy_second_node().

void protocols::flexpack::interaction_graph::FlexbbEdge::set_alt_state	(	int	node_index,
		int	alternate_state,
		FlexbbSparseMatrixIndex const &	alt_state_info
	)

Called by FlexbbNode in prepare_for_bb_jump: Edges must know the alternate states that nodes are considering. Precondition: alt_state_ for a fixed node must match its cur_state_.

during backbone-moving rotamer substitutions, the nodes on flexible segments must inform their edges of their new states.

Definition at line 484 of file FlexbbInteractionGraph.cc.

References alt_e_up_to_date_, protocols::flexpack::interaction_graph::FlexbbSparseMatrixIndex::get_bb(), nodes_alt_info_, nodes_alt_state_, nodes_considering_bb_move_, nodes_cur_info_, nodes_cur_state_, nodes_part_of_same_flexseg_, and core::pack::interaction_graph::EdgeBase::which_node().

Referenced by protocols::flexpack::interaction_graph::FlexbbNode::inform_edges_of_alt_state_before_bbjump(), and protocols::flexpack::interaction_graph::MinimalistFlexbbNode::project_deltaE_for_substitution().

void protocols::flexpack::interaction_graph::FlexbbEdge::set_cur_energy ( PackerEnergy setting)

inlineprotected

Definition at line 402 of file FlexbbInteractionGraph.hh.

References cur_energy_.

void protocols::flexpack::interaction_graph::FlexbbEdge::set_node_state_to_zero ( int which_node)

protected

Definition at line 567 of file FlexbbInteractionGraph.cc.

References alt_e_up_to_date_, alt_energy_, cur_energy_, nodes_alt_info_, nodes_alt_state_, nodes_considering_bb_move_, nodes_cur_info_, nodes_cur_state_, and core::pack::interaction_graph::EdgeBase::which_node().