protocols::pose_metric_calculators::SurfaceCalculator Class Reference

#include <SurfaceCalculator.hh>

Inheritance diagram for protocols::pose_metric_calculators::SurfaceCalculator:

Public Member Functions
	SurfaceCalculator (bool remove_nonprotein_res=false)
	~SurfaceCalculator () 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

Private Attributes
core::Real	total_surface_energy_
bool	remove_nonprotein_res_
utility::vector1< core::Real >	residue_surface_energy_

Constructor & Destructor Documentation

protocols::pose_metric_calculators::SurfaceCalculator::SurfaceCalculator

(

bool

remove_nonprotein_res = false

)

protocols::pose_metric_calculators::SurfaceCalculator::~SurfaceCalculator ( )

overridedefault

Member Function Documentation

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

inlineoverridevirtual

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

References remove_nonprotein_res_.

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

overrideprotectedvirtual

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

References residue_surface_energy_, and total_surface_energy_.

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

overrideprotectedvirtual

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

References core::chemical::element::F, residue_surface_energy_, core::id::to_string(), and total_surface_energy_.

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

overrideprotectedvirtual

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

References core::chemical::ResidueTypeBase::is_protein(), protocols::toolbox::pose_manipulation::remove_non_protein_residues(), remove_nonprotein_res_, residue_surface_energy_, core::pose::Pose::residue_type(), core::pose::Pose::size(), and total_surface_energy_.

Member Data Documentation

bool protocols::pose_metric_calculators::SurfaceCalculator::remove_nonprotein_res_

private

Referenced by clone(), and recompute().

utility::vector1< core::Real > protocols::pose_metric_calculators::SurfaceCalculator::residue_surface_energy_

private

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

core::Real protocols::pose_metric_calculators::SurfaceCalculator::total_surface_energy_

private

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

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

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