#include <InteractionGraphFactory.hh>

Static Public Member Functions
static InteractionGraphBaseOP	create_interaction_graph (task::PackerTask const &packer_task, rotamer_set::RotamerSets const &rotsets, pose::Pose const &pose, scoring::ScoreFunction const &scfxn, utility::graph::Graph const &packer_neighbor_graph, core::Size nloop=1)
	Create appropiate InteractionGraph instance for given packer task, rotamer set, and pose. More...

static InteractionGraphBaseOP	create_and_initialize_two_body_interaction_graph (task::PackerTask const &packer_task, rotamer_set::RotamerSets &rotsets, pose::Pose const &pose, scoring::ScoreFunction const &scfxn, utility::graph::GraphCOP packer_neighbor_graph, core::Size nloop=1)
	Create and initialize two-body interaction graph for the given pose, rotamer sets, packer task and score function. More...

static AnnealableGraphBaseOP	create_and_initialize_annealing_graph (task::PackerTask const &packer_task, rotamer_set::RotamerSets &rotsets, pose::Pose &pose, scoring::ScoreFunction const &scfxn, utility::graph::GraphCOP packer_neighbor_graph, core::Size nloop=1)
	Create and initialize annealable graph for the given pose, rotamer sets, packer task and score function. Initalizes two-body interaction graph, as well as other annealable graphs sepecified by the given score function and task. More...

Static Private Member Functions
static void	clear_cached_residuearrayannealableenergy_information (core::pose::Pose &pose)
	Clear specific types of cached information in the pose that the ResidueArrayAnnealableEneriges use. More...

static void	setup_IG_res_res_weights (pose::Pose const &pose, task::PackerTask const &task, rotamer_set::RotamerSets const &rotsets, interaction_graph::InteractionGraphBase &ig)
	Apply IGEdgeReweights to IG if specified in packer task. More...

Member Function Documentation

void core::pack::interaction_graph::InteractionGraphFactory::clear_cached_residuearrayannealableenergy_information ( core::pose::Pose & pose )

staticprivate

Clear specific types of cached information in the pose that the ResidueArrayAnnealableEneriges use.

Author: Vikram K. Mulligan (vmull.nosp@m.ig@u.nosp@m.w.edu).

References core::scoring::EnergiesCacheableDataType::BURIED_UNSAT_HBOND_GRAPH, core::scoring::Energies::data(), core::pose::Pose::energies(), and core::pack::interaction_graph::T().

Referenced by create_and_initialize_annealing_graph().

AnnealableGraphBaseOP core::pack::interaction_graph::InteractionGraphFactory::create_and_initialize_annealing_graph	(	task::PackerTask const &	packer_task,
		rotamer_set::RotamerSets &	rotsets,
		pose::Pose &	pose,
		scoring::ScoreFunction const &	scfxn,
		utility::graph::GraphCOP	packer_neighbor_graph,
		core::Size	nloop = `1`
	)

static

Create and initialize annealable graph for the given pose, rotamer sets, packer task and score function. Initalizes two-body interaction graph, as well as other annealable graphs sepecified by the given score function and task.

Call only valid after: Pose has been scored by scorefxn. Pose residue neighbors updated. ScoreFunction setup for packing. Rotamer sets built.

Note: Pose is nonconst as there may still be data to cache in the pose at this point. Also note that in multi-threaded builds, this function takes an extra parameter: a number of threads to request, for multi-threaded construction of the interaction graph.

References clear_cached_residuearrayannealableenergy_information(), and create_and_initialize_two_body_interaction_graph().

InteractionGraphBaseOP core::pack::interaction_graph::InteractionGraphFactory::create_and_initialize_two_body_interaction_graph	(	task::PackerTask const &	packer_task,
		rotamer_set::RotamerSets &	rotsets,
		pose::Pose const &	pose,
		scoring::ScoreFunction const &	scfxn,
		utility::graph::GraphCOP	packer_neighbor_graph,
		core::Size	nloop = `1`
	)

static

Create and initialize two-body interaction graph for the given pose, rotamer sets, packer task and score function.

Call only valid after: Pose has been scored by scorefxn. Pose residue neighbors updated. ScoreFunction setup for packing. Rotamer sets built.

Note: In multi-threaded builds, this function takes an extra parameter: a number of threads to request, for multi-threaded construction of the interaction graph.

References core::pack::rotamer_set::RotamerSets::compute_energies(), create_interaction_graph(), core::pack::task::PackerTask::ig_threads_to_request(), setup_IG_res_res_weights(), and core::pack::interaction_graph::T().

Referenced by protocols::RotamerDump::RotamerDumpMover::apply(), and create_and_initialize_annealing_graph().

InteractionGraphBaseOP core::pack::interaction_graph::InteractionGraphFactory::create_interaction_graph	(	task::PackerTask const &	packer_task,
		rotamer_set::RotamerSets const &	rotsets,
		pose::Pose const &	pose,
		scoring::ScoreFunction const &	scfxn,
		utility::graph::Graph const &	packer_neighbor_graph,
		core::Size	nloop = `1`
	)

static

Create appropiate InteractionGraph instance for given packer task, rotamer set, and pose.

References core::pack::interaction_graph::auto_use_linmem_ig(), core::chemical::CENTROID_t, core::pack::task::PackerTask::design_any(), core::pack::task::PackerTask::double_lazy_ig(), core::pack::task::PackerTask::double_lazy_ig_memlimit(), core::scoring::ScoreFunction::get_weight(), core::scoring::hpatch, core::pack::task::PackerTask::lazy_ig(), core::pack::task::PackerTask::linmem_ig(), core::pack::interaction_graph::make_linmem_ig(), protocols::mean_field::max(), core::pack::rotamer_set::RotamerSets::nmoltenres(), core::scoring::npd_hbond, core::scoring::npd_hbond_bb_sc, core::scoring::npd_hbond_intra, core::scoring::npd_hbond_lr_bb, core::scoring::npd_hbond_lr_bb_sc, core::scoring::npd_hbond_sc, core::scoring::npd_hbond_sr_bb, core::scoring::npd_hbond_sr_bb_sc, core::pack::task::PackerTask::num_to_be_packed(), core::pack::task::PackerTask::precompute_ig(), core::pack::rotamer_set::RotamerSets::rotamer_set_for_moltenresidue(), core::scoring::surface, and core::pack::interaction_graph::T().

Referenced by create_and_initialize_two_body_interaction_graph().

void core::pack::interaction_graph::InteractionGraphFactory::setup_IG_res_res_weights	(	pose::Pose const &	pose,
		task::PackerTask const &	task,
		rotamer_set::RotamerSets const &	rotsets,
		interaction_graph::InteractionGraphBase &	ig
	)

staticprivate

Apply IGEdgeReweights to IG if specified in packer task.

References core::pack::interaction_graph::InteractionGraphBase::edge_list_iterator_at_end(), core::pack::interaction_graph::InteractionGraphBase::get_edge(), core::pack::interaction_graph::EdgeBase::get_other_ind(), core::pack::task::PackerTask::IGEdgeReweights(), core::pack::interaction_graph::InteractionGraphBase::increment_edge_list_iterator(), core::pack::rotamer_set::RotamerSets::moltenres_2_resid(), core::pack::rotamer_set::RotamerSets::nmoltenres(), core::pack::interaction_graph::InteractionGraphBase::reset_edge_list_iterator_for_node(), and core::pack::interaction_graph::InteractionGraphBase::set_edge_weight().

Referenced by create_and_initialize_two_body_interaction_graph().

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

src/core/pack/interaction_graph/InteractionGraphFactory.hh
src/core/pack/interaction_graph/InteractionGraphFactory.cc

Static Public Member Functions

Static Private Member Functions

Member Function Documentation