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Public Member Functions | Protected Member Functions | Private Attributes | List of all members
protocols::toolbox::pose_metric_calculators::ChargeCalculator Class Reference

#include <ChargeCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::ChargeCalculator:
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Collaboration diagram for protocols::toolbox::pose_metric_calculators::ChargeCalculator:
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Public Member Functions

 ChargeCalculator ()
 
 ChargeCalculator (std::set< core::Size > const &special_region)
 
 ~ChargeCalculator ()
 
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)
 simple: go through sequence and figure out how many charged residue there are. Note: code in here doesn't check for (de)protonated residue types at the moment. More...
 

Private Attributes

core::Real total_charge_
 
core::Size total_pos_charges_
 
core::Size total_neg_charges_
 
core::Real SR_total_charge_
 
core::Size SR_total_pos_charges_
 
core::Size SR_total_neg_charges_
 
std::set< core::Sizespecial_region_
 

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::ChargeCalculator::ChargeCalculator ( )

Referenced by clone().

protocols::toolbox::pose_metric_calculators::ChargeCalculator::ChargeCalculator ( std::set< core::Size > const &  special_region)
protocols::toolbox::pose_metric_calculators::ChargeCalculator::~ChargeCalculator ( )

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::ChargeCalculator::clone ( ) const
inlinevirtual
void protocols::toolbox::pose_metric_calculators::ChargeCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
protectedvirtual
std::string protocols::toolbox::pose_metric_calculators::ChargeCalculator::print ( std::string const &  key) const
protectedvirtual
void protocols::toolbox::pose_metric_calculators::ChargeCalculator::recompute ( core::pose::Pose const &  this_pose)
protectedvirtual

Member Data Documentation

std::set< core::Size > protocols::toolbox::pose_metric_calculators::ChargeCalculator::special_region_
private

Referenced by clone(), and recompute().

core::Real protocols::toolbox::pose_metric_calculators::ChargeCalculator::SR_total_charge_
private

Referenced by lookup(), and recompute().

core::Size protocols::toolbox::pose_metric_calculators::ChargeCalculator::SR_total_neg_charges_
private

Referenced by lookup(), and recompute().

core::Size protocols::toolbox::pose_metric_calculators::ChargeCalculator::SR_total_pos_charges_
private

Referenced by lookup(), and recompute().

core::Real protocols::toolbox::pose_metric_calculators::ChargeCalculator::total_charge_
private

Referenced by lookup(), and recompute().

core::Size protocols::toolbox::pose_metric_calculators::ChargeCalculator::total_neg_charges_
private

Referenced by lookup(), and recompute().

core::Size protocols::toolbox::pose_metric_calculators::ChargeCalculator::total_pos_charges_
private

Referenced by lookup(), and recompute().


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