#include <FASTERInteractionGraph.hh>

Inheritance diagram for core::pack::interaction_graph::FASTERInteractionGraph:

Public Types
typedef PrecomputedPairEnergiesInteractionGraph	parent

Public Member Functions
	FASTERInteractionGraph (int num_nodes)
	main constructor: no default nor copy constructors provided. More...

void	initialize (pack_basic::RotamerSetsBase const &rot_sets) override
	The FASTERIG only needs to know how many states each node has. This function causes the downstream instantiation of the FASTERNodes. More...

core::PackerEnergy	get_one_body_energy_for_node_state (int node, int state) override
	returns the one body energy for a particular state on a node More...

int	get_num_aatypes () const override

void	blanket_assign_state_0 () override
	assigns the state of all nodes in the interaction graph to their unassigned or zero states. More...

core::PackerEnergy	set_state_for_node (int node_ind, int new_state) override
	sets the state on node node_ind to new_state More...

int	get_current_state_for_node (int node_ind) const

core::PackerEnergy	set_network_state (ObjexxFCL::FArray1_int &node_states) override
	takes in a vector of states, one state per node, and sets the state for each of the nodes to the specified state. More...

void	consider_substitution (int node_ind, int new_state, core::PackerEnergy &delta_energy, core::PackerEnergy &prev_energy_for_node) override
	considers altering the state of a particular node; returns the change in energy that the state substitution would produce More...

core::PackerEnergy	commit_considered_substitution () override
	Accepts (commits) the state change previously considered in a call to consider_substitution and returns the energy of the entire graph. More...

core::PackerEnergy	get_energy_current_state_assignment () override
	removes all accumulated numerical drift and returns the energy for the current state assignment. More...

int	get_edge_memory_usage () const override
	returns the number of core::PackerEnergys used in all edge two-body energy tables More...

unsigned int	count_static_memory () const override
	returns the amount of static memory allocated for a single FASTERInteractionGraph. Does not account for any of the edges or nodes that the graph contains: that part of the algorithm is implemented by the InteractionGraphBase class. More...

unsigned int	count_dynamic_memory () const override
	returns the amount of dynamic memory allocated for a single FASTERInteractionGraph and recurses on the parent class. Does not account for any of the edges or nodes that the graph contains: that part of the algorithm is implemented by the InteractionGraphBase class. More...

virtual void	prepare_for_FASTER ()

void	assign_BMEC ()

void	relax_in_current_context ()

core::PackerEnergy	get_energy_following_relaxation ()

void	commit_relaxation ()

void	probabilistically_commit_relaxation (Real probability)

void	get_current_network_state (ObjexxFCL::FArray1_int &netstate)

virtual core::PackerEnergy	perturb_sBR_and_relax (int node, int perturbed_state)

virtual core::PackerEnergy	perturb_dBR_and_relax (int node1, int perturbed_state1, int node2, int perturbed_state2)

int	get_random_neighbor_for_node (int node)

void	reject_perturbation ()

void	print_current_state_assignment () const override
	outputs the current state for each node, useful for debugging More...

void	set_errorfull_deltaE_threshold (core::PackerEnergy) override
	Set an error threshold. More...

core::PackerEnergy	get_energy_sum_for_vertex_group (int group_id) override
	a user may define subsets of the vertex set for which they would like to know the internal energy sum. More...

void	swap_edge_energies (int node1, int node2, ObjexxFCL::FArray2D< core::PackerEnergy > &new_edge_table)
	Swap the contents of the edge pair-energy table with the contents in the new_edge_table. More...

Public Member Functions inherited from core::pack::interaction_graph::PrecomputedPairEnergiesInteractionGraph
	~PrecomputedPairEnergiesInteractionGraph () override

	PrecomputedPairEnergiesInteractionGraph (int num_nodes)

void	add_to_two_body_energies_for_edge (int node1, int node2, ObjexxFCL::FArray2< core::PackerEnergy > const &res_res_energy_array, bool const use_threadsafe_method=false)
	interface for PrecomputedPairEnergiesEdge::add_to_two_body_energies More...

void	add_to_two_body_energies_for_edge (int node1, int node2, int state_node1, int state_node2, core::PackerEnergy const two_body_energy)
	interface to PrecomputedPairEnergiesEdge::add_to_two_body_energies More...

void	set_two_body_energy_for_edge (int node1, int node2, int state_node1, int state_node2, core::PackerEnergy const two_body_energy)
	interface to PDEdge::set_two_body_energy More...

void	clear_two_body_energy_for_edge (int node1, int node2, int state_node1, int state_node2)
	interface to PDEdge::clear_two_body_energy More...

void	set_twobody_energies_multithreaded (std::pair< core::Size, core::Size > const &nodes, std::pair< core::pack::rotamer_set::RotamerSetCOP, core::pack::rotamer_set::RotamerSetCOP > rotsets, core::pose::Pose const &pose, core::scoring::ScoreFunction const &sfxn, basic::thread_manager::RosettaThreadAssignmentInfo const &thread_info, bool const finalize_edges, core::conformation::symmetry::SymmetryInfoCOP symminfo, std::pair< core::Size, core::Size > const &resids, bool const do_orient, bool const symmetric_swap)
	Given two nodes, compute the energy of all interacting rotamers and add those energies to the edge between the nodes. This is suitable for use in a multithreaded context. More...

void	add_longrange_twobody_energies_multithreaded (std::pair< core::Size, core::Size > const &nodes, std::pair< core::pack::rotamer_set::RotamerSetCOP, core::pack::rotamer_set::RotamerSetCOP > rotsets, core::pose::Pose const &pose, core::scoring::methods::LongRangeTwoBodyEnergyCOP lr_energy, core::scoring::ScoreFunction const &sfxn, basic::thread_manager::RosettaThreadAssignmentInfo const &thread_info, bool const finalize_edges, core::conformation::symmetry::SymmetryInfoCOP symminfo, std::pair< core::Size, core::Size > const &resids, bool const do_orient, bool const symmetric_swap)
	Given two nodes and a long-range energy, compute the long-range energy of all interacting rotamers and add those energies to the edge between the nodes. This is suitable for use in a multithreaded context. More...

virtual void	declare_edge_energies_final (int node1, int node2, bool const use_threadsafe_lookup=false)
	call this if you're done storing energies in an edge - it will reduce the memory usage for that edge if possible More...

Public Member Functions inherited from core::pack::interaction_graph::FixedBBInteractionGraph
	~FixedBBInteractionGraph () override

	FixedBBInteractionGraph (int num_nodes)

virtual bool	aa_submatrix_energies_retrievable () const

virtual int	aatype_for_node_state (int node_ind, int node_state) const

virtual ObjexxFCL::FArray2D < core::PackerEnergy >	get_aa_submatrix_energies_for_edge (int node1, int node2, int node1aa, int node2aa) const

void	set_sparse_aa_info_for_edge (int node1, int node2, ObjexxFCL::FArray2_bool const &sparse_conn_info)
	interface to PDEdge::set_sparse_aa_info More...

bool	get_sparse_aa_info_for_edge (int node1, int node2, int node1aa, int node2aa)
	returns true if node1aa and node2aa are amino acid neighbors More...

void	force_aa_neighbors_for_edge (int node1, int node2, int node1aa, int node2aa)
	interface to FixedBBEdge::force_aa_neighbors More...

void	force_all_aa_neighbors_for_edge (int node1, int node2)
	interface to PDEdge::force_aa_neighbors More...

virtual core::PackerEnergy	get_two_body_energy_for_edge (int node1, int node2, int state_node1, int state_node2) const
	interface to FixedBBEdge::get_two_body_energy More...

Public Member Functions inherited from core::pack::interaction_graph::InteractionGraphBase
	~InteractionGraphBase () override
	destructor More...

	InteractionGraphBase (int num_nodes)
	main constructor More...

int	get_num_nodes () const override
	Get the number of nodes in the graph. More...

void	set_num_states_for_node (int node, int num_states)
	sets the number of states for a node of a particular index NEW REQUIREMENT: Nodes must have their num-states set in ascending order by node index; that is, node 1 must go first, node 2 next, and so on. More...

int	get_num_states_for_node (int node) const override
	returns the number of states for a particular node More...

int	get_num_total_states () const override
	Get the total number of states. More...

void	add_edge (int node1, int node2)
	creates a new edge between nodes index1 and index2. Nodes do not have to be listed in order More...

bool	get_edge_exists (int node1, int node2) const
	returns true if an edge between node1 and node2 exists More...

void	drop_all_edges_for_node (int node)
	deletes all edges adjacent to the node specified More...

void	print_vertices () const
	calls print() on each of the nodes in the graph More...

virtual void	print () const

void	output_connectivity (std::ostream &os) const
	writes out a list of all the edges in the graph More...

void	output_dimacs (std::ostream &os) const
	writes out a connectivity description of the graph in the famous dimacs format. (where the first column "DIMACS:" should be sed'ed out) More...

void	set_onebody_energies_multithreaded (core::Size const node_index, core::pack::rotamer_set::RotamerSetCOP rotset, core::pose::Pose const &pose, core::scoring::ScoreFunction const &sfxn, task::PackerTask const &task, utility::graph::GraphCOP packer_neighbor_graph, basic::thread_manager::RosettaThreadAssignmentInfo const &thread_assignments)
	Compute and store the onebody energy for all rotamers at a position. Safe for a multithreaded context. More...

void	prepare_graph_for_simulated_annealing () override
	iterate across edges and nodes and allow them to prepare for simulated annealing More...

void	set_edge_weight (int node1, int node2, Real edge_weight)

Real	get_edge_weight (int node1, int node2) const

bool	any_vertex_state_unassigned () const override
	Returns true if any node in the graph is in state 0, the unassigned state. More...

void	add_to_one_body_energies (ObjexxFCL::FArray1< core::PackerEnergy > &one_body_energies)
	takes one FArray of energies – one energy for each state for each node More...

void	update_one_body_energies (ObjexxFCL::FArray1< core::PackerEnergy > &old_energy1b, ObjexxFCL::FArray1< core::PackerEnergy > &new_energy1b)
	decrements the one body energies by the values held in old_energy1b, increments the one body energies by the values held in new_energy1b, and copies new_energy1b into old_energy1b. More...

void	zero_one_body_energies_for_node (int node)

void	add_to_nodes_one_body_energy (int node_ind, utility::vector1< core::PackerEnergy > const &one_body_energies)

void	add_to_nodes_one_body_energy (int node_ind, ObjexxFCL::FArray1< core::PackerEnergy > const &one_body_energies)

void	add_to_nodes_one_body_energy (int node_ind, int state_id, core::PackerEnergy const one_body_energy)
	interface to PrecomputedPairEnergiesNode::add_to_nodes_one_body_energy More...

void	set_number_of_energy_sum_vertex_groups (int num_groups)
	a user may define subsets of the vertex set for which they would like to know the internal energy sum. For instance in a graph with 6 vertices, {a,b,c,d,e,f} a user may be interested in the sum of the one- and two-body energies for vertices {a,b,c}. The graph will return sum of the one body energies for vertices a b and c and also any two-body energies for the edges in the subgraph induced by a,b, and c. (In this case, edges {a,b}, {a,c} and {b,c} if these edges are part of the graph. The edge {a,d} will not be counted if it is part of the graph.) More...

void	set_vertex_member_of_group (int vertex, int group)
	a user may define subsets of the vertex set for which they would like to know the internal energy sum. For instance in a graph with 6 vertices, {a,b,c,d,e,f} a user may be interested in the sum of the one- and two-body energies for vertices {a,b,c}. The graph will return sum of the one body energies for vertices a b and c and also any two-body energies for the edges in the subgraph induced by a,b, and c. (In this case, edges {a,b}, {a,c} and {b,c} if these edges are part of the graph. The edge {a,d} will not be counted if it is part of the graph.) More...

void	print_vertex_groups ()

int	count_connected_components_and_initialize_vertex_groups ()
	makes a depth first traversal of the graph, counting the number of connected components, and initializes the vertex group memberships to reflect the connected components. Returns the number of connected components in the graph. More...

void	note_vertex_reached (int node_index)
	marks a vertex as belonging to the connected component currently being traversed in the depth first traversal. More...

bool	vertex_already_reached (int node_index)
	used by class NodeBase during the depth-first traversal to determine the number of connected components in the graph. returns true if the dft has already reached the node. More...

bool	get_vertex_member_of_energy_sum_group (int node_index, int group_id)

virtual unsigned int	getTotalMemoryUsage () const

void	reset_edge_list_iterator_for_node (int node_index) const
	set the Graph's (single) edge list iterator to the beginning of the edge list for a particular node More...

void	increment_edge_list_iterator () const
	increment the (single) edge list iterator to the next element More...

bool	edge_list_iterator_at_end () const
	test: have we arrived at the edge list end? More...

EdgeBase const &	get_edge () const
	return a const reference to an edge pointed at by the list iterator More...

virtual void	declare_all_edge_energies_final ()
	Iterates over all edges and calls declare_energies_final() on all of them. Takes O(N) time, where N is the number of edges. More...

EdgeBase const *	find_edge (int node1, int node2, bool const use_threadsafe_lookup=false) const
	Find an edge and return a const pointer to it. More...

EdgeBase *	find_edge (int node1, int node2, bool const use_threadsafe_lookup=false)
	Find an edge and return a nonconst pointer to it. More...

NodeBase *	get_node (int index) const

int	get_num_edges () const

std::list< EdgeBase * >::iterator	get_edge_list_begin ()

std::list< EdgeBase * >::iterator	get_edge_list_end ()

std::list< EdgeBase * > ::const_iterator	get_edge_list_begin () const

std::list< EdgeBase * > ::const_iterator	get_edge_list_end () const

Public Member Functions inherited from core::pack::interaction_graph::AnnealableGraphBase
	AnnealableGraphBase ()
	Constructor. More...

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

	~AnnealableGraphBase () override
	Destructor. More...

virtual void	clean_up_after_packing (core::pose::Pose &pose)
	Provide the opportunity for an AnnealableGraph to clean up cached data in the pose or inside itself after packing. More...

Protected Member Functions
NodeBase *	create_new_node (int node_index, int num_states) override
	factory method that instantiates a FASTERNode. More...

EdgeBase *	create_new_edge (int index1, int index2) override
	factory method that instantiates a FASTEREdge More...

void	update_internal_energy_totals ()
	removes numerical drift that can accumulate over the course of many state assignment changes within simulated annealing More...

FASTERNode const *	get_faster_node (int index) const

FASTERNode *	get_faster_node (int index)

FASTEREdge const *	get_faster_edge (int node1, int node2) const

FASTEREdge *	get_faster_edge (int node1, int node2)

Protected Member Functions inherited from core::pack::interaction_graph::FixedBBInteractionGraph
FixedBBNode const *	get_fixedbb_node (int node_index) const
	Downcasts. More...

FixedBBNode *	get_fixedbb_node (int node_index)

FixedBBEdge const *	get_fixedbb_edge (int node1, int node2) const

FixedBBEdge *	get_fixedbb_edge (int node1, int node2)

Protected Member Functions inherited from core::pack::interaction_graph::InteractionGraphBase
void	clean_up_edges_marked_for_deletion ()
	Remove those edges that have marked themselves for deletion. More...

void	drop_edge (std::list< EdgeBase * >::iterator edge)
	removes edge from edge list at iterator iter More...

int	get_node_state_offset (int index) const

bool	mine (EdgeBase const *edge) const

Private Member Functions
	FASTERInteractionGraph ()

	FASTERInteractionGraph (FASTERInteractionGraph const &)

FASTERInteractionGraph &	operator= (FASTERInteractionGraph const &)

Private Attributes
int	num_commits_since_last_update_

core::PackerEnergy	total_energy_current_state_assignment_

core::PackerEnergy	total_energy_alternate_state_assignment_

int	node_considering_alt_state_

bool	sBR_

bool	dBR_

int	relaxed1_

int	relaxed2_

Static Private Attributes
static const int	COMMIT_LIMIT_BETWEEN_UPDATES = 1024

Friends
class	::FASTERInteractionGraphTests

Member Typedef Documentation

typedef PrecomputedPairEnergiesInteractionGraph core::pack::interaction_graph::FASTERInteractionGraph::parent

Constructor & Destructor Documentation

core::pack::interaction_graph::FASTERInteractionGraph::FASTERInteractionGraph ( int num_nodes )

main constructor: no default nor copy constructors provided.

Parameters

num_nodes - [in] - the number of nodes in this graph

core::pack::interaction_graph::FASTERInteractionGraph::FASTERInteractionGraph ( )

private

Referenced by count_static_memory().

core::pack::interaction_graph::FASTERInteractionGraph::FASTERInteractionGraph ( FASTERInteractionGraph const & )

private

Member Function Documentation

void core::pack::interaction_graph::FASTERInteractionGraph::assign_BMEC ( )

References core::pack::interaction_graph::FASTERNode::complete_partial_state_assignment(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), core::pack::interaction_graph::FASTERNode::partial_assign_state_with_lowest_one_body_energy(), and update_internal_energy_totals().

void core::pack::interaction_graph::FASTERInteractionGraph::blanket_assign_state_0 ( )

overridevirtual

assigns the state of all nodes in the interaction graph to their unassigned or zero states.

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::FASTERNode::assign_zero_state(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), and total_energy_current_state_assignment_.

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::commit_considered_substitution ( )

overridevirtual

Accepts (commits) the state change previously considered in a call to consider_substitution and returns the energy of the entire graph.

to avoid too much numerical drift from accumulating, the bookkeeping arrays are updated once every 2^10 state commits

Implements core::pack::interaction_graph::InteractionGraphBase.

References COMMIT_LIMIT_BETWEEN_UPDATES, get_faster_node(), node_considering_alt_state_, num_commits_since_last_update_, total_energy_alternate_state_assignment_, total_energy_current_state_assignment_, and update_internal_energy_totals().

void core::pack::interaction_graph::FASTERInteractionGraph::commit_relaxation ( )

References core::pack::interaction_graph::FASTERNode::complete_partial_state_assignment(), dBR_, get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), core::pack::interaction_graph::FASTERNode::partial_assign_relaxed_state(), sBR_, and update_internal_energy_totals().

void core::pack::interaction_graph::FASTERInteractionGraph::consider_substitution	(	int	node_ind,
		int	new_state,
		core::PackerEnergy &	delta_energy,
		core::PackerEnergy &	prev_energy_for_node
	)

overridevirtual

considers altering the state of a particular node; returns the change in energy that the state substitution would produce

to avoid too much numerical drift from accumulating, the bookkeeping arrays are updated once every 2^10 state commits

Parameters

node_ind	- [in] - the index of the node considering a state change
new_state	- [in] - the new state that node is considering
alt_total_energy	- [out] - the total network energy produced under the new state
delta_energy	- [out] - the change in energy produced under the substitution
prev_energy_for_node	- [out] - the sum of the one and two body energies for this node under the current state assignment

Implements core::pack::interaction_graph::InteractionGraphBase.

unsigned int core::pack::interaction_graph::FASTERInteractionGraph::count_dynamic_memory ( ) const

overridevirtual

returns the amount of dynamic memory allocated for a single FASTERInteractionGraph and recurses on the parent class. Does not account for any of the edges or nodes that the graph contains: that part of the algorithm is implemented by the InteractionGraphBase class.

Reimplemented from core::pack::interaction_graph::InteractionGraphBase.

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

unsigned int core::pack::interaction_graph::FASTERInteractionGraph::count_static_memory ( ) const

overridevirtual

returns the amount of static memory allocated for a single FASTERInteractionGraph. Does not account for any of the edges or nodes that the graph contains: that part of the algorithm is implemented by the InteractionGraphBase class.

Implements core::pack::interaction_graph::InteractionGraphBase.

References FASTERInteractionGraph().

EdgeBase * core::pack::interaction_graph::FASTERInteractionGraph::create_new_edge	(	int	index1,
		int	index2
	)

overrideprotectedvirtual

factory method that instantiates a FASTEREdge

Parameters

index1	- [in] - the smaller-indexed node this edge is incident upon
index2	- [in] - the larger-indexed node this edge is incident upon

Implements core::pack::interaction_graph::InteractionGraphBase.

NodeBase * core::pack::interaction_graph::FASTERInteractionGraph::create_new_node	(	int	node_index,
		int	num_states
	)

overrideprotectedvirtual

factory method that instantiates a FASTERNode.

Parameters

node_index	- [in] - the index of the node being created
num_states	- [in] - the total number of states for the new node

Implements core::pack::interaction_graph::InteractionGraphBase.

void core::pack::interaction_graph::FASTERInteractionGraph::get_current_network_state ( ObjexxFCL::FArray1_int & netstate )

References core::pack::interaction_graph::FASTERNode::get_current_state(), get_faster_node(), and core::pack::interaction_graph::InteractionGraphBase::get_num_nodes().

int core::pack::interaction_graph::FASTERInteractionGraph::get_current_state_for_node ( int node_ind ) const

References core::pack::interaction_graph::FASTERNode::get_current_state(), and get_faster_node().

int core::pack::interaction_graph::FASTERInteractionGraph::get_edge_memory_usage ( ) const

overridevirtual

returns the number of core::PackerEnergys used in all edge two-body energy tables

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::InteractionGraphBase::get_edge_list_begin(), core::pack::interaction_graph::InteractionGraphBase::get_edge_list_end(), and core::simple_metrics::metrics::sum.

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::get_energy_current_state_assignment ( )

overridevirtual

removes all accumulated numerical drift and returns the energy for the current state assignment.

Implements core::pack::interaction_graph::InteractionGraphBase.

References total_energy_current_state_assignment_, and update_internal_energy_totals().

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::get_energy_following_relaxation ( )

References core::pack::interaction_graph::InteractionGraphBase::get_edge_list_begin(), core::pack::interaction_graph::InteractionGraphBase::get_edge_list_end(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), and core::pack::interaction_graph::FASTERNode::get_one_body_energy_for_relaxed_state().

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::get_energy_sum_for_vertex_group ( int group_id )

overridevirtual

a user may define subsets of the vertex set for which they would like to know the internal energy sum.

For instance in a graph with 6 vertices, {a,b,c,d,e,f} a user may be interested in the sum of the one- and two-body energies for vertices {a,b,c}. The graph will return sum of the one body energies for vertices a b and c and also any two-body energies for the edges in the subgraph induced by a,b, and c. (In this case, edges {a,b}, {a,c} and {b,c} if these edges are part of the graph. The edge {a,d} will not be counted if it is part of the graph.) ask the graph for the energies of the induced subgraph defined by a particular group.

Parameters

group_id - [in] - the groups for which you're interested in retrieving energies of the induced subgraph

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::InteractionGraphBase::get_edge_list_begin(), core::pack::interaction_graph::InteractionGraphBase::get_edge_list_end(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), core::pack::interaction_graph::FASTERNode::get_one_body_energy_current_state(), and core::pack::interaction_graph::InteractionGraphBase::get_vertex_member_of_energy_sum_group().

FASTEREdge const* core::pack::interaction_graph::FASTERInteractionGraph::get_faster_edge	(	int	node1,
		int	node2
	)		const

inlineprotected

References core::pack::interaction_graph::InteractionGraphBase::find_edge().

Referenced by swap_edge_energies().

FASTEREdge* core::pack::interaction_graph::FASTERInteractionGraph::get_faster_edge	(	int	node1,
		int	node2
	)

inlineprotected

References core::pack::interaction_graph::InteractionGraphBase::find_edge().

FASTERNode const* core::pack::interaction_graph::FASTERInteractionGraph::get_faster_node ( int index ) const

inlineprotected

FASTERNode* core::pack::interaction_graph::FASTERInteractionGraph::get_faster_node ( int index )

inlineprotected

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

int core::pack::interaction_graph::FASTERInteractionGraph::get_num_aatypes ( ) const

inlineoverridevirtual

Implements core::pack::interaction_graph::FixedBBInteractionGraph.

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::get_one_body_energy_for_node_state	(	int	node,
		int	state
	)

overridevirtual

returns the one body energy for a particular state on a node

Implements core::pack::interaction_graph::InteractionGraphBase.

References get_faster_node(), and core::pack::interaction_graph::FASTERNode::get_one_body_energy().

int core::pack::interaction_graph::FASTERInteractionGraph::get_random_neighbor_for_node ( int node )

References get_faster_node(), and core::pack::interaction_graph::FASTERNode::get_random_neighbor().

void core::pack::interaction_graph::FASTERInteractionGraph::initialize ( pack_basic::RotamerSetsBase const & rot_sets )

overridevirtual

The FASTERIG only needs to know how many states each node has. This function causes the downstream instantiation of the FASTERNodes.

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::InteractionGraphBase::set_num_states_for_node().

FASTERInteractionGraph& core::pack::interaction_graph::FASTERInteractionGraph::operator= ( FASTERInteractionGraph const & )

private

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::perturb_dBR_and_relax	(	int	node1,
		int	perturbed_state1,
		int	node2,
		int	perturbed_state2
	)

virtual

References dBR_, core::pack::interaction_graph::FASTERNode::get_deltaE_for_relaxed_state_following_perturbation(), get_faster_node(), core::pack::interaction_graph::FASTERNode::prepare_for_perturbation(), core::pack::interaction_graph::FASTERNode::relax_neighbors(), relaxed1_, relaxed2_, core::pack::interaction_graph::FASTERNode::set_no_longer_perturbed(), core::pack::interaction_graph::FASTERNode::set_perturbed_state(), and core::pack::interaction_graph::FASTERNode::tell_neighbors_to_prep_for_relaxation().

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::perturb_sBR_and_relax	(	int	node,
		int	perturbed_state
	)

virtual

References core::pack::interaction_graph::FASTERNode::get_deltaE_for_relaxed_state_following_perturbation(), get_faster_node(), core::pack::interaction_graph::FASTERNode::prepare_for_perturbation(), core::pack::interaction_graph::FASTERNode::relax_neighbors(), relaxed1_, sBR_, core::pack::interaction_graph::FASTERNode::set_no_longer_perturbed(), core::pack::interaction_graph::FASTERNode::set_perturbed_state(), and core::pack::interaction_graph::FASTERNode::tell_neighbors_to_prep_for_relaxation().

void core::pack::interaction_graph::FASTERInteractionGraph::prepare_for_FASTER ( )

virtual

References core::pack::interaction_graph::InteractionGraphBase::get_edge_list_begin(), core::pack::interaction_graph::InteractionGraphBase::get_edge_list_end(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), and core::pack::interaction_graph::FASTERNode::prepare_for_FASTER().

void core::pack::interaction_graph::FASTERInteractionGraph::print_current_state_assignment ( ) const

overridevirtual

outputs the current state for each node, useful for debugging

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::FASTERNode::get_current_state(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), and core::pack::interaction_graph::FASTERNode::print_internal_energies().

void core::pack::interaction_graph::FASTERInteractionGraph::probabilistically_commit_relaxation ( Real probability )

References core::pack::interaction_graph::FASTERNode::complete_partial_state_assignment(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), core::pack::interaction_graph::FASTERNode::partial_assign_relaxed_state(), and update_internal_energy_totals().

void core::pack::interaction_graph::FASTERInteractionGraph::reject_perturbation ( )

References dBR_, get_faster_node(), relaxed1_, relaxed2_, core::pack::interaction_graph::FASTERNode::reset_relaxed_for_neighbors(), and sBR_.

void core::pack::interaction_graph::FASTERInteractionGraph::relax_in_current_context ( )

References get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), and core::pack::interaction_graph::FASTERNode::relax().

void core::pack::interaction_graph::FASTERInteractionGraph::set_errorfull_deltaE_threshold ( core::PackerEnergy deltaE )

inlineoverridevirtual

Set an error threshold.

Must be implemented by derived classes.

Implements core::pack::interaction_graph::InteractionGraphBase.

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::set_network_state ( ObjexxFCL::FArray1_int & node_states )

overridevirtual

takes in a vector of states, one state per node, and sets the state for each of the nodes to the specified state.

also calls "update internal energy totals" to undo any numerical noise accumulated during the transition.

Parameters

node_states - [in] - array of states, one for each node.

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::FASTERNode::assign_state(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), total_energy_current_state_assignment_, and update_internal_energy_totals().

core::PackerEnergy core::pack::interaction_graph::FASTERInteractionGraph::set_state_for_node	(	int	node_ind,
		int	new_state
	)

overridevirtual

sets the state on node node_ind to new_state

Parameters

node_ind	- [in] - the index of the node in question
new_state	- [in] - the new state the node is being assigned to

Implements core::pack::interaction_graph::InteractionGraphBase.

References core::pack::interaction_graph::FASTERNode::assign_state(), get_faster_node(), total_energy_current_state_assignment_, and update_internal_energy_totals().

void core::pack::interaction_graph::FASTERInteractionGraph::swap_edge_energies	(	int	node1,
		int	node2,
		ObjexxFCL::FArray2D< core::PackerEnergy > &	new_edge_table
	)

Swap the contents of the edge pair-energy table with the contents in the new_edge_table.

References get_faster_edge(), and core::pack::interaction_graph::FASTEREdge::swap_edge_energies().

void core::pack::interaction_graph::FASTERInteractionGraph::update_internal_energy_totals ( )

protected

removes numerical drift that can accumulate over the course of many state assignment changes within simulated annealing

Iterates across nodes and then edges to look-up the energies for the current state assignmnet removing any numerical drift which accumulated in the member variable total_energy_current_state_assignment_.

References core::pack::interaction_graph::InteractionGraphBase::get_edge_list_begin(), core::pack::interaction_graph::InteractionGraphBase::get_edge_list_end(), get_faster_node(), core::pack::interaction_graph::InteractionGraphBase::get_num_nodes(), num_commits_since_last_update_, and total_energy_current_state_assignment_.

Referenced by assign_BMEC(), commit_considered_substitution(), commit_relaxation(), get_energy_current_state_assignment(), probabilistically_commit_relaxation(), set_network_state(), and set_state_for_node().