protocols::nmr Namespace Reference

Namespaces
	pcs
	pre
	rdc

Classes
class	ParaNMRScoreMover
class	ParaNMRScoreMoverCreator

Typedefs
typedef core::scoring::nmr::NMRSpinlabel::WeightCoordVector	WeightCoordVector
typedef utility::pointer::shared_ptr< ParaNMRScoreMover >	ParaNMRScoreMoverOP
typedef utility::pointer::shared_ptr< ParaNMRScoreMover const >	ParaNMRScoreMoverCOP
typedef utility::pointer::weak_ptr< ParaNMRScoreMover >	ParaNMRScoreMoverAP
typedef utility::pointer::weak_ptr< ParaNMRScoreMover const >	ParaNMRScoreMoverCAP

Functions
static basic::Tracer	TR ("protocols.nmr.nmrspinlabel_util")
WeightCoordVector	filter_spinlabel_ensemble_by_packerenergy (core::pose::Pose const &pose, core::scoring::nmr::NMRSpinlabel &spinlabel, core::Size const spinlabel_position)
	energetic filter for spinlabel ensemble More...
core::PackerEnergy	bump_check (core::conformation::ResidueCOP rotamer, core::Size resid, core::scoring::ScoreFunction const &sf, core::pose::Pose const &pose, core::pack::task::PackerTask const &task, utility::graph::GraphCOP packer_neighbor_graph)
	computes the bump energy of a spinlabel conformer More...
static basic::Tracer	TR ("protocols.nmr.ParaNMRScoreMover")

Typedef Documentation

ParaNMRScoreMoverAP

typedef utility::pointer::weak_ptr< ParaNMRScoreMover > protocols::nmr::ParaNMRScoreMoverAP

ParaNMRScoreMoverCAP

typedef utility::pointer::weak_ptr< ParaNMRScoreMover const > protocols::nmr::ParaNMRScoreMoverCAP

ParaNMRScoreMoverCOP

typedef utility::pointer::shared_ptr< ParaNMRScoreMover const > protocols::nmr::ParaNMRScoreMoverCOP

ParaNMRScoreMoverOP

typedef utility::pointer::shared_ptr< ParaNMRScoreMover > protocols::nmr::ParaNMRScoreMoverOP

WeightCoordVector

typedef core::scoring::nmr::NMRSpinlabel::WeightCoordVector protocols::nmr::WeightCoordVector

Function Documentation

bump_check()

core::PackerEnergy protocols::nmr::bump_check	(	core::conformation::ResidueCOP	rotamer,
		core::Size	resid,
		core::scoring::ScoreFunction const &	sf,
		core::pose::Pose const &	pose,
		core::pack::task::PackerTask const &	task,
		utility::graph::GraphCOP	packer_neighbor_graph
	)

computes the bump energy of a spinlabel conformer

References core::scoring::ScoreFunction::bump_check_backbone(), core::scoring::ScoreFunction::bump_check_full(), core::scoring::EMapVector::dot(), core::pack::task::PackerTask::pack_residue(), core::pose::Pose::residue(), and core::scoring::ScoreFunction::weights().

Referenced by filter_spinlabel_ensemble_by_packerenergy().

filter_spinlabel_ensemble_by_packerenergy()

WeightCoordVector protocols::nmr::filter_spinlabel_ensemble_by_packerenergy	(	core::pose::Pose const &	pose,
		core::scoring::nmr::NMRSpinlabel &	spinlabel,
		core::Size const	spinlabel_position
	)

energetic filter for spinlabel ensemble

References bump_check(), core::pack::create_packer_graph(), core::scoring::ScoreFunctionFactory::create_score_function(), core::pack::rotamer_set::DELETE_PREVIOUS_ROTAMER, core::pack::rotamer_set::DELETE_ROTAMER, core::scoring::nmr::NMRSpinlabel::filter_spinlabel_ensemble_by_mask(), core::scoring::nmr::NMRSpinlabel::get_code(), core::scoring::nmr::NMRSpinlabel::get_dummy_ensemble(), core::conformation::Residue::has(), core::pose::symmetry::is_symmetric(), core::pack::rotamer_set::BumpSelector::iterate_bump_selector(), core::pack::rotamer_set::KEEP_ROTAMER, core::pack::make_new_symmetric_PackerTask_by_requested_method(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and TR().

Referenced by protocols::nmr::pcs::PCSEnergy::calculate_score_and_tensors_with_spinlabel(), and protocols::nmr::pre::PREEnergy::calculate_total_score().

TR() [1/2]

static basic::Tracer protocols::nmr::TR ( "protocols.nmr.nmrspinlabel_util"  )

static

Referenced by protocols::nmr::ParaNMRScoreMover::add_pcs_scores_to_scorefile(), protocols::nmr::ParaNMRScoreMover::add_pre_scores_to_scorefile(), protocols::nmr::ParaNMRScoreMover::add_rdc_scores_to_scorefile(), protocols::nmr::ParaNMRScoreMover::apply(), filter_spinlabel_ensemble_by_packerenergy(), and protocols::nmr::ParaNMRScoreMover::parse_my_tag().

TR() [2/2]

static basic::Tracer protocols::nmr::TR ( "protocols.nmr.ParaNMRScoreMover"  )

static