protocols::pose_metric_calculators::ChargeCalculator Class Reference

#include <ChargeCalculator.hh>

Inheritance diagram for protocols::pose_metric_calculators::ChargeCalculator:

Public Member Functions
	ChargeCalculator ()
	ChargeCalculator (std::set< core::Size > const &special_region)
	~ChargeCalculator () override
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
	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::Size >	special_region_

Constructor & Destructor Documentation

protocols::pose_metric_calculators::ChargeCalculator::ChargeCalculator

(

)

protocols::pose_metric_calculators::ChargeCalculator::ChargeCalculator

(

std::set< core::Size > const &

special_region

)

protocols::pose_metric_calculators::ChargeCalculator::~ChargeCalculator ( )

overridedefault

Member Function Documentation

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

inlineoverridevirtual

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

References special_region_.

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

overrideprotectedvirtual

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

References SR_total_charge_, SR_total_neg_charges_, SR_total_pos_charges_, total_charge_, total_neg_charges_, and total_pos_charges_.

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

overrideprotectedvirtual

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

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

overrideprotectedvirtual

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.

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

References core::chemical::ResidueTypeBase::aa(), core::chemical::aa_arg, core::chemical::aa_asp, core::chemical::aa_glu, core::chemical::aa_lys, core::chemical::ResidueTypeBase::is_protein(), core::pose::Pose::residue_type(), core::pose::Pose::size(), special_region_, SR_total_charge_, SR_total_neg_charges_, SR_total_pos_charges_, total_charge_, total_neg_charges_, and total_pos_charges_.

Member Data Documentation

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

private

Referenced by clone(), and recompute().

core::Real protocols::pose_metric_calculators::ChargeCalculator::SR_total_charge_

private

Referenced by lookup(), and recompute().

core::Size protocols::pose_metric_calculators::ChargeCalculator::SR_total_neg_charges_

private

Referenced by lookup(), and recompute().

core::Size protocols::pose_metric_calculators::ChargeCalculator::SR_total_pos_charges_

private

Referenced by lookup(), and recompute().

core::Real protocols::pose_metric_calculators::ChargeCalculator::total_charge_

private

Referenced by lookup(), and recompute().

core::Size protocols::pose_metric_calculators::ChargeCalculator::total_neg_charges_

private

Referenced by lookup(), and recompute().

core::Size protocols::pose_metric_calculators::ChargeCalculator::total_pos_charges_

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