protocols::toolbox::pose_metric_calculators::PackstatCalculator Class Reference

#include <PackstatCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::PackstatCalculator:

Collaboration diagram for protocols::toolbox::pose_metric_calculators::PackstatCalculator:

Public Member Functions
	PackstatCalculator (core::Size oversample=basic::options::option[basic::options::OptionKeys::packstat::oversample], bool remove_nonprotein_res=false)
	PackstatCalculator (std::set< core::Size > const &special_region, core::Size oversample=basic::options::option[basic::options::OptionKeys::packstat::oversample], bool remove_nonprotein_res=false)
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)
	this function doesn't actually recompute anything by itself, but calls the More...

Private Attributes
core::Real	total_packstat_
core::Real	special_region_packstat_
utility::vector1< core::Real >	residue_packstat_
core::Size	oversample_
bool	remove_nonprotein_res_
std::set< core::Size >	special_region_

Detailed Description

Definition at line 36 of file PackstatCalculator.hh.

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::PackstatCalculator::PackstatCalculator	(	core::Size	oversample = basic::options::option[basic::options::OptionKeys::packstat::oversample],
		bool	remove_nonprotein_res = false
	)

Definition at line 52 of file PackstatCalculator.cc.

References residue_packstat_, and special_region_.

Referenced by clone().

protocols::toolbox::pose_metric_calculators::PackstatCalculator::PackstatCalculator	(	std::set< core::Size > const &	special_region,
		core::Size	oversample = basic::options::option[basic::options::OptionKeys::packstat::oversample],
		bool	remove_nonprotein_res = false
	)

Definition at line 65 of file PackstatCalculator.cc.

References residue_packstat_.

Member Function Documentation

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

inlinevirtual

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

Definition at line 53 of file PackstatCalculator.hh.

References oversample_, PackstatCalculator(), and special_region_.

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

protectedvirtual

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

Definition at line 80 of file PackstatCalculator.cc.

References residue_packstat_, special_region_packstat_, and total_packstat_.

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

protectedvirtual

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

Definition at line 108 of file PackstatCalculator.cc.

References residue_packstat_, special_region_packstat_, and total_packstat_.

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

protectedvirtual

this function doesn't actually recompute anything by itself, but calls the

stuff in the packstat code

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

Definition at line 129 of file PackstatCalculator.cc.

References core::scoring::packstat::compute_packing_score(), core::scoring::packstat::compute_residue_packing_scores(), core::chemical::ResidueType::is_protein(), oversample_, protocols::toolbox::pose_manipulation::remove_non_protein_residues(), remove_nonprotein_res_, residue_packstat_, core::pose::Pose::residue_type(), special_region_, special_region_packstat_, total_packstat_, and core::pose::Pose::total_residue().

Member Data Documentation

core::Size protocols::toolbox::pose_metric_calculators::PackstatCalculator::oversample_

private

Definition at line 69 of file PackstatCalculator.hh.

Referenced by clone(), and recompute().

bool protocols::toolbox::pose_metric_calculators::PackstatCalculator::remove_nonprotein_res_

private

Definition at line 70 of file PackstatCalculator.hh.

Referenced by recompute().

utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::PackstatCalculator::residue_packstat_

private

Definition at line 67 of file PackstatCalculator.hh.

Referenced by lookup(), PackstatCalculator(), print(), and recompute().

std::set< core::Size > protocols::toolbox::pose_metric_calculators::PackstatCalculator::special_region_

private

Definition at line 72 of file PackstatCalculator.hh.

Referenced by clone(), PackstatCalculator(), and recompute().

core::Real protocols::toolbox::pose_metric_calculators::PackstatCalculator::special_region_packstat_

private

Definition at line 66 of file PackstatCalculator.hh.

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

core::Real protocols::toolbox::pose_metric_calculators::PackstatCalculator::total_packstat_

private

Definition at line 65 of file PackstatCalculator.hh.

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

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

• src/protocols/toolbox/pose_metric_calculators/PackstatCalculator.hh
• src/protocols/toolbox/pose_metric_calculators/PackstatCalculator.cc