protocols::pose_metric_calculators::NonlocalContactsCalculator Class Reference

#include <NonlocalContactsCalculator.hh>

Inheritance diagram for protocols::pose_metric_calculators::NonlocalContactsCalculator:

Public Member Functions
	NonlocalContactsCalculator (core::Size min_sequence_separation=basic::options::option[basic::options::OptionKeys::pose_metrics::min_sequence_separation], core::Real contact_cutoffE=basic::options::option[basic::options::OptionKeys::pose_metrics::contact_cutoffE])
	NonlocalContactsCalculator (std::set< core::Size > const &special_region, core::Size min_sequence_separation=basic::options::option[basic::options::OptionKeys::pose_metrics::min_sequence_separation], core::Real contact_cutoffE=basic::options::option[basic::options::OptionKeys::pose_metrics::contact_cutoffE])
	NonlocalContactsCalculator (std::set< core::Size > const &special_region1, std::set< core::Size > const &special_region2, core::Size min_sequence_separation=basic::options::option[basic::options::OptionKeys::pose_metrics::min_sequence_separation], core::Real contact_cutoffE=basic::options::option[basic::options::OptionKeys::pose_metrics::contact_cutoffE])
	~NonlocalContactsCalculator () override
core::pose::metrics::PoseMetricCalculatorOP	clone () const override
Public Member Functions inherited from core::pose::metrics::EnergyDependentCalculator
	EnergyDependentCalculator ()
void	notify_energy_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_structure_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

Private Attributes
core::Size	total_nlcontacts_
core::Size	special_region1_nlcontacts_
core::Size	special_region2_nlcontacts_
core::Size	special_region1_intra_nlcontacts_
core::Size	special_region1_to_other_nlcontacts_
core::Size	region1_region2_nlcontacts_
utility::vector1< core::Size >	residue_nlcontacts_
utility::vector1< core::Real >	residue_nlscore_
utility::graph::GraphOP	nlcontacts_graph_
core::Size	min_seq_separation_
core::Real	cutoffE_
std::set< core::Size >	special_region1_
std::set< core::Size >	special_region2_

Constructor & Destructor Documentation

NonlocalContactsCalculator() [1/3]

protocols::pose_metric_calculators::NonlocalContactsCalculator::NonlocalContactsCalculator	(	core::Size	min_sequence_separation = basic::options::option[basic::options::OptionKeys::pose_metrics::min_sequence_separation],
		core::Real	contact_cutoffE = basic::options::option[basic::options::OptionKeys::pose_metrics::contact_cutoffE]
	)

References residue_nlcontacts_, residue_nlscore_, special_region1_, and special_region2_.

NonlocalContactsCalculator() [2/3]

protocols::pose_metric_calculators::NonlocalContactsCalculator::NonlocalContactsCalculator	(	std::set< core::Size > const &	special_region,
		core::Size	min_sequence_separation = basic::options::option[basic::options::OptionKeys::pose_metrics::min_sequence_separation],
		core::Real	contact_cutoffE = basic::options::option[basic::options::OptionKeys::pose_metrics::contact_cutoffE]
	)

References residue_nlcontacts_, residue_nlscore_, and special_region2_.

NonlocalContactsCalculator() [3/3]

protocols::pose_metric_calculators::NonlocalContactsCalculator::NonlocalContactsCalculator	(	std::set< core::Size > const &	special_region1,
		std::set< core::Size > const &	special_region2,
		core::Size	min_sequence_separation = basic::options::option[basic::options::OptionKeys::pose_metrics::min_sequence_separation],
		core::Real	contact_cutoffE = basic::options::option[basic::options::OptionKeys::pose_metrics::contact_cutoffE]
	)

References residue_nlcontacts_, and residue_nlscore_.

~NonlocalContactsCalculator()

protocols::pose_metric_calculators::NonlocalContactsCalculator::~NonlocalContactsCalculator ( )

overridedefault

Member Function Documentation

clone()

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

inlineoverridevirtual

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

References cutoffE_, min_seq_separation_, special_region1_, and special_region2_.

lookup()

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

overrideprotectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References nlcontacts_graph_, region1_region2_nlcontacts_, residue_nlcontacts_, residue_nlscore_, special_region1_intra_nlcontacts_, special_region1_nlcontacts_, special_region1_to_other_nlcontacts_, special_region2_nlcontacts_, and total_nlcontacts_.

print()

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

overrideprotectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

recompute()

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

overrideprotectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References cutoffE_, core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), core::chemical::ResidueTypeBase::is_protein(), min_seq_separation_, nlcontacts_graph_, region1_region2_nlcontacts_, residue_nlcontacts_, residue_nlscore_, core::pose::Pose::residue_type(), core::pose::Pose::size(), special_region1_, special_region1_intra_nlcontacts_, special_region1_nlcontacts_, special_region1_to_other_nlcontacts_, special_region2_, special_region2_nlcontacts_, total_nlcontacts_, protocols::pose_metric_calculators::TR(), and core::scoring::Energies::weights().

Member Data Documentation

cutoffE_

core::Real protocols::pose_metric_calculators::NonlocalContactsCalculator::cutoffE_

private

Referenced by clone(), and recompute().

min_seq_separation_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::min_seq_separation_

private

Referenced by clone(), and recompute().

nlcontacts_graph_

utility::graph::GraphOP protocols::pose_metric_calculators::NonlocalContactsCalculator::nlcontacts_graph_

private

Referenced by lookup(), and recompute().

region1_region2_nlcontacts_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::region1_region2_nlcontacts_

private

Referenced by lookup(), and recompute().

residue_nlcontacts_

utility::vector1< core::Size > protocols::pose_metric_calculators::NonlocalContactsCalculator::residue_nlcontacts_

private

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

residue_nlscore_

utility::vector1< core::Real > protocols::pose_metric_calculators::NonlocalContactsCalculator::residue_nlscore_

private

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

special_region1_

std::set< core::Size > protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region1_

private

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

special_region1_intra_nlcontacts_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region1_intra_nlcontacts_

private

Referenced by lookup(), and recompute().

special_region1_nlcontacts_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region1_nlcontacts_

private

Referenced by lookup(), and recompute().

special_region1_to_other_nlcontacts_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region1_to_other_nlcontacts_

private

Referenced by lookup(), and recompute().

special_region2_

std::set< core::Size > protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region2_

private

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

special_region2_nlcontacts_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region2_nlcontacts_

private

Referenced by lookup(), and recompute().

total_nlcontacts_

core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::total_nlcontacts_

private

Referenced by lookup(), and recompute().

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

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