#include <RotamerBoltzCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator:

Collaboration diagram for protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator:

Public Member Functions
	RotamerBoltzCalculator (core::scoring::ScoreFunctionOP scorefxn, core::Real temp, core::Real repacking_radius=6.0)

utility::vector1< core::Real >	computeAllBoltz (core::pose::Pose &pose)

core::Real	computeBoltzWeight (core::pose::Pose &pose, core::Size resi)

core::pose::metrics::PoseMetricCalculatorOP	clone () const

Public Member Functions inherited from core::pose::metrics::StructureDependentCalculator
	StructureDependentCalculator ()

void	notify_structure_change ()

void	get (std::string const &key, basic::MetricValueBase &val, Pose const &this_pose)

std::string	get (std::string const &key, Pose const &this_pose)

Public Member Functions inherited from core::pose::metrics::PoseMetricCalculator
	PoseMetricCalculator ()

virtual void	notify_energy_change ()

Protected Member Functions
virtual void	lookup (std::string const &key, basic::MetricValueBase *valptr) const

virtual std::string	print (std::string const &key) const

virtual void	recompute (core::pose::Pose const &this_pose)

core::Real	computeBoltzWeight (core::pose::Pose &pose, core::Size resi, protocols::simple_moves::MinMoverOP min_mover, core::pack::task::PackerTaskOP task)

core::scoring::ScoreFunctionOP	scorefxn () const

core::Real	computeBoltzSum (core::Real init_score, utility::vector1< core::Real > scores)

protocols::simple_moves::MinMoverOP	init_minmover (core::pose::Pose &pose, core::Size resi, bool unbound, core::pack::task::PackerTaskOP task)

core::pack::task::PackerTaskOP	init_task (core::pose::Pose &pose, core::Size resi)

protocols::simple_filters::ScoreTypeFilter	stf ()

void	temperature (core::Real temp)

void	repacking_radius (core::Real rad)

core::Real	repacking_radius () const

core::Real	temperature () const

Private Member Functions
core::Real	rb_jump ()

utility::vector0< int >	init_rot_to_pack (core::pack::rotamer_set::RotamerSetsCOP rotamer_sets, core::Size moltenres, core::Size rot_to_fix)

Private Attributes
core::Real	rb_jump_

core::Real	repacking_radius_

core::scoring::ScoreFunctionOP	scorefxn_

core::Real	temperature_

protocols::simple_filters::ScoreTypeFilter const	stf_

utility::vector1< core::Real >	all_boltz_

core::pack::rotamer_set::RotamerSetOP	rotset_

Detailed Description

Definition at line 48 of file RotamerBoltzCalculator.hh.

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::RotamerBoltzCalculator	(	core::scoring::ScoreFunctionOP	scorefxn,
		core::Real	temp,
		core::Real	repacking_radius = `6.0`
	)

Definition at line 40 of file RotamerBoltzCalculator.cc.

References rb_jump_, repacking_radius(), scorefxn(), scorefxn_, and temperature().

Referenced by clone().

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::clone ( ) const

inlinevirtual

Implements core::pose::metrics::PoseMetricCalculator.

Definition at line 57 of file RotamerBoltzCalculator.hh.

References RotamerBoltzCalculator(), scorefxn(), and temperature().

utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeAllBoltz ( core::pose::Pose & pose)

Definition at line 50 of file RotamerBoltzCalculator.cc.

References all_boltz_, computeBoltzWeight(), and core::pose::Pose::total_residue().

Referenced by recompute().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzSum	(	core::Real	init_score,
		utility::vector1< core::Real >	scores
	)

protected

Definition at line 185 of file RotamerBoltzCalculator.cc.

References temperature().

Referenced by computeBoltzWeight().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight	(	core::pose::Pose &	pose,
		core::Size	resi
	)

Definition at line 58 of file RotamerBoltzCalculator.cc.

References init_minmover(), and init_task().

Referenced by protocols::simple_filters::RotamerBoltzmannWeight::compute(), and computeAllBoltz().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight	(	core::pose::Pose &	pose,
		core::Size	resi,
		protocols::simple_moves::MinMoverOP	min_mover,
		core::pack::task::PackerTaskOP	task
	)

protected

Definition at line 63 of file RotamerBoltzCalculator.cc.

References protocols::simple_moves::PackRotamersMover::apply(), protocols::simple_moves::PackRotamersMoverLazy::apply_to_rotpack(), protocols::simple_moves::PackRotamersMoverLazy::call_setup(), protocols::simple_filters::ScoreTypeFilter::compute(), computeBoltzSum(), init_rot_to_pack(), protocols::simple_moves::PackRotamersMover::rotamer_sets(), rotset_, scorefxn(), scorefxn_, stf(), protocols::simple_moves::PackRotamersMover::task(), and core::scoring::total_score.

protocols::simple_moves::MinMoverOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::init_minmover	(	core::pose::Pose &	pose,
		core::Size	resi,
		bool	unbound,
		core::pack::task::PackerTaskOP	task
	)

protected

Definition at line 154 of file RotamerBoltzCalculator.cc.

References rb_jump(), scorefxn(), core::kinematics::MoveMap::set_bb(), and core::pose::Pose::total_residue().

Referenced by computeBoltzWeight().

utility::vector0< int > protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::init_rot_to_pack	(	core::pack::rotamer_set::RotamerSetsCOP	rotamer_sets,
		core::Size	moltenres,
		core::Size	rot_to_fix
	)

private

Definition at line 217 of file RotamerBoltzCalculator.cc.

References rot().

Referenced by computeBoltzWeight().

core::pack::task::PackerTaskOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::init_task	(	core::pose::Pose &	pose,
		core::Size	resi
	)

protected

Definition at line 127 of file RotamerBoltzCalculator.cc.

References protocols::toolbox::task_operations::DesignAroundOperation::design_shell(), repacking_radius(), core::pose::Pose::residue(), core::pack::task::ResidueLevelTask::restrict_to_repacking(), rotset_, scorefxn_, and core::pose::Pose::total_residue().

Referenced by computeBoltzWeight().

void protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::lookup	(	std::string const &	key,
		basic::MetricValueBase *	valptr
	)		const

protectedvirtual

Implements core::pose::metrics::StructureDependentCalculator.

Definition at line 193 of file RotamerBoltzCalculator.cc.

References all_boltz_.

std::string protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::print ( std::string const & key) const

protectedvirtual

Implements core::pose::metrics::StructureDependentCalculator.

Definition at line 204 of file RotamerBoltzCalculator.cc.

References all_boltz_.

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::rb_jump ( )

inlineprivate

Definition at line 89 of file RotamerBoltzCalculator.hh.

References rb_jump_.

Referenced by init_minmover().

void protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::recompute ( core::pose::Pose const & this_pose)

protectedvirtual

Implements core::pose::metrics::StructureDependentCalculator.

Definition at line 212 of file RotamerBoltzCalculator.cc.

References computeAllBoltz().

void protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::repacking_radius ( core::Real rad)

inlineprotected

Definition at line 77 of file RotamerBoltzCalculator.hh.

References repacking_radius_.

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::repacking_radius ( ) const

inlineprotected

Definition at line 80 of file RotamerBoltzCalculator.hh.

References repacking_radius_.

Referenced by init_task(), and RotamerBoltzCalculator().

core::scoring::ScoreFunctionOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::scorefxn ( ) const

inlineprotected

Definition at line 65 of file RotamerBoltzCalculator.hh.

References scorefxn_.

Referenced by clone(), computeBoltzWeight(), init_minmover(), and RotamerBoltzCalculator().

protocols::simple_filters::ScoreTypeFilter protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::stf ( )

inlineprotected

Definition at line 71 of file RotamerBoltzCalculator.hh.

References stf_.

Referenced by computeBoltzWeight().

void protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::temperature ( core::Real temp)

inlineprotected

Definition at line 74 of file RotamerBoltzCalculator.hh.

References temperature_.

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::temperature ( ) const

inlineprotected

Definition at line 83 of file RotamerBoltzCalculator.hh.

References temperature_.

Referenced by clone(), computeBoltzSum(), and RotamerBoltzCalculator().

Member Data Documentation

utility::vector1<core::Real> protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::all_boltz_

private

Definition at line 101 of file RotamerBoltzCalculator.hh.

Referenced by computeAllBoltz(), lookup(), and print().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::rb_jump_

private

Definition at line 92 of file RotamerBoltzCalculator.hh.

Referenced by rb_jump(), and RotamerBoltzCalculator().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::repacking_radius_

private

Definition at line 93 of file RotamerBoltzCalculator.hh.

Referenced by repacking_radius().

core::pack::rotamer_set::RotamerSetOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::rotset_

private

Definition at line 102 of file RotamerBoltzCalculator.hh.

Referenced by computeBoltzWeight(), and init_task().

core::scoring::ScoreFunctionOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::scorefxn_

private

Definition at line 96 of file RotamerBoltzCalculator.hh.

Referenced by computeBoltzWeight(), init_task(), RotamerBoltzCalculator(), and scorefxn().

protocols::simple_filters::ScoreTypeFilter const protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::stf_

private

Definition at line 100 of file RotamerBoltzCalculator.hh.

Referenced by stf().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::temperature_

private

Definition at line 99 of file RotamerBoltzCalculator.hh.

Referenced by temperature().

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

src/protocols/toolbox/pose_metric_calculators/RotamerBoltzCalculator.hh
src/protocols/toolbox/pose_metric_calculators/RotamerBoltzCalculator.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation