Rosetta  2021.07
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Public Member Functions | Protected Member Functions | Private Attributes | List of all members
protocols::pose_metric_calculators::NonlocalContactsCalculator Class Reference

#include <NonlocalContactsCalculator.hh>

Inheritance diagram for protocols::pose_metric_calculators::NonlocalContactsCalculator:
Inheritance graph
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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::Sizeresidue_nlcontacts_
 
utility::vector1< core::Realresidue_nlscore_
 
utility::graph::GraphOP nlcontacts_graph_
 
core::Size min_seq_separation_
 
core::Real cutoffE_
 
std::set< core::Sizespecial_region1_
 
std::set< core::Sizespecial_region2_
 

Constructor & Destructor Documentation

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] 
)
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] 
)
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] 
)
protocols::pose_metric_calculators::NonlocalContactsCalculator::~NonlocalContactsCalculator ( )
overridedefault

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::pose_metric_calculators::NonlocalContactsCalculator::clone ( ) const
inlineoverridevirtual
void protocols::pose_metric_calculators::NonlocalContactsCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
overrideprotectedvirtual
std::string protocols::pose_metric_calculators::NonlocalContactsCalculator::print ( std::string const &  key) const
overrideprotectedvirtual
void protocols::pose_metric_calculators::NonlocalContactsCalculator::recompute ( core::pose::Pose const &  this_pose)
overrideprotectedvirtual

Member Data Documentation

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

Referenced by clone(), and recompute().

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

Referenced by clone(), and recompute().

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

Referenced by lookup(), and recompute().

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

Referenced by lookup(), and recompute().

utility::vector1< core::Size > protocols::pose_metric_calculators::NonlocalContactsCalculator::residue_nlcontacts_
private
utility::vector1< core::Real > protocols::pose_metric_calculators::NonlocalContactsCalculator::residue_nlscore_
private
std::set< core::Size > protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region1_
private
core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region1_intra_nlcontacts_
private

Referenced by lookup(), and recompute().

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

Referenced by lookup(), and recompute().

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

Referenced by lookup(), and recompute().

std::set< core::Size > protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region2_
private
core::Size protocols::pose_metric_calculators::NonlocalContactsCalculator::special_region2_nlcontacts_
private

Referenced by lookup(), and recompute().

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

Referenced by lookup(), and recompute().


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