min_pack.hh File Reference

pack and minimize sidechains More...

#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/scmin/AtomTreeCollection.fwd.hh>
#include <core/pack/scmin/SCMinMinimizerMap.fwd.hh>
#include <core/pack/scmin/SidechainStateAssignment.fwd.hh>
#include <core/pack/rotamer_set/ContinuousRotamerSet.fwd.hh>
#include <core/pack/interaction_graph/SimpleInteractionGraph.fwd.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/MinimizationGraph.fwd.hh>
#include <core/optimization/MinimizerOptions.fwd.hh>
#include <core/scoring/annealing/RotamerSets.fwd.hh>

Namespaces
	core
	A class for reading in the atom type properties.
	core::pack

Functions
void	core::pack::min_pack (pose::Pose &pose, scoring::ScoreFunction const &sfxn, task::PackerTaskCOP task, bool cartesian=false, bool nonideal=false)
	Interface function to the minimize-each-rotamer-during-packing sidechain placement algorithm. More...
void	core::pack::min_pack_setup (core::pose::Pose &pose, core::scoring::ScoreFunction const &sfxn, task::PackerTaskOP task, bool cartesian, bool nonideal, rotamer_set::RotamerSetsOP &rotsets, scmin::SCMinMinimizerMapOP &scminmap, scoring::MinimizationGraphOP &mingraph, scmin::AtomTreeCollectionOP &atc, optimization::MinimizerOptionsOP &min_options)
void	core::pack::min_pack_optimize (core::pose::Pose &pose, core::scoring::ScoreFunction const &sfxn, task::PackerTaskOP task, rotamer_set::RotamerSetsOP rotsets, scmin::SCMinMinimizerMapOP scminmap, scoring::MinimizationGraphOP mingraph, scmin::AtomTreeCollectionOP atc, optimization::MinimizerOptions const &min_options, scmin::SidechainStateAssignment &best_state)
void	core::pack::min_pack_place_opt_rotamers_on_pose (core::pose::Pose &pose, core::scoring::ScoreFunction const &sfxn, rotamer_set::RotamerSetsOP rotsets, scmin::AtomTreeCollectionOP atc, scmin::SidechainStateAssignment const &best_state, Real start_score)
void	core::pack::off_rotamer_pack (pose::Pose &pose, scoring::ScoreFunction const &sfxn, task::PackerTaskCOP task)
	Interface to a version of the packer that uses very little memory and simultaneously is able to go off rotamer and explore more of sidechain conformation space. Quite a bit faster than the min-packer. More...
void	core::pack::off_rotamer_pack_setup (pose::Pose &pose, scoring::ScoreFunction const &sfxn, task::PackerTaskCOP task, rotamer_set::ContinuousRotamerSetsOP &rotsets, scmin::AtomTreeCollectionOP &atc, interaction_graph::SimpleInteractionGraphOP &ig)
void	core::pack::off_rotamer_pack_optimize (pose::Pose const &, scoring::ScoreFunction const &, rotamer_set::ContinuousRotamerSets const &rotsets, scmin::AtomTreeCollectionOP atc, interaction_graph::SimpleInteractionGraph &ig, scmin::SidechainStateAssignment &best_state)
void	core::pack::off_rotamer_pack_update_pose (pose::Pose &pose, rotamer_set::ContinuousRotamerSets const &rotsets, scmin::AtomTreeCollectionOP atc, scmin::SidechainStateAssignment const &best_state)

Detailed Description

pack and minimize sidechains

Author

Andrew Leaver-Fay (aleav.nosp@m.erfa.nosp@m.y@gma.nosp@m.il.c.nosp@m.om)