protocols::pose_metric_calculators::PackstatCalculator Class Reference

#include <PackstatCalculator.hh>

Inheritance diagram for protocols::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 override
Public Member Functions inherited from core::pose::metrics::StructureDependentCalculator
	StructureDependentCalculator ()
void	notify_structure_change () override
void	get (std::string const &key, basic::MetricValueBase &val, Pose const &this_pose) override
std::string	get (std::string const &key, Pose const &this_pose) override
Public Member Functions inherited from core::pose::metrics::PoseMetricCalculator
	PoseMetricCalculator ()
virtual void	notify_energy_change ()

Protected Member Functions
void	lookup (std::string const &key, basic::MetricValueBase *valptr) const override
std::string	print (std::string const &key) const override
void	recompute (core::pose::Pose const &this_pose) override
	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_

Constructor & Destructor Documentation

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

References residue_packstat_, and special_region_.

protocols::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
	)

References residue_packstat_.

Member Function Documentation

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

inlineoverridevirtual

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

References oversample_, and special_region_.

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

overrideprotectedvirtual

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

References residue_packstat_, special_region_packstat_, and total_packstat_.

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

overrideprotectedvirtual

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

References residue_packstat_, special_region_packstat_, core::id::to_string(), and total_packstat_.

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

overrideprotectedvirtual

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

stuff in the packstat code

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

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

Member Data Documentation

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

private

Referenced by clone(), and recompute().

bool protocols::pose_metric_calculators::PackstatCalculator::remove_nonprotein_res_

private

Referenced by recompute().

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

private

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

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

private

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

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

private

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

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

private

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

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

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