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Static Public Member Functions | Static Private Member Functions | List of all members
core::pack::interaction_graph::InteractionGraphFactory Class Reference

#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
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

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