protocols::toolbox::pose_metric_calculators::ChargeCalculator Class Reference

#include <ChargeCalculator.hh>

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)

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::Size >	special_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

inline

References ChargeCalculator(), and special_region_.

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

protectedvirtual

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

References basic::check_cast(), basic::Error(), SR_total_charge_, SR_total_neg_charges_, SR_total_pos_charges_, total_charge_, total_neg_charges_, total_pos_charges_, and utility_exit.

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

protectedvirtual

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

References basic::Error(), and utility_exit.

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

protectedvirtual

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

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().

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

• symlinks/rosetta/src/protocols/toolbox/pose_metric_calculators/ChargeCalculator.hh
• symlinks/rosetta/src/protocols/toolbox/pose_metric_calculators/ChargeCalculator.cc