protocols::denovo_design::calculators::CavityCalculator Class Reference

#include <CavityCalculator.hh>

Inheritance diagram for protocols::denovo_design::calculators::CavityCalculator:

Public Member Functions
	CavityCalculator ()
	default constructor More...
	~CavityCalculator () override
	destructor More...
core::pose::metrics::PoseMetricCalculatorOP	clone () const override
	make clone More...
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
	recompute cavity volumes More...

Private Attributes
core::Real	total_volume_
utility::vector1 < core::scoring::packstat::CavityBallCluster >	clusters_

Constructor & Destructor Documentation

protocols::denovo_design::calculators::CavityCalculator::CavityCalculator

(

)

default constructor

protocols::denovo_design::calculators::CavityCalculator::~CavityCalculator ( )

overridedefault

destructor

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::denovo_design::calculators::CavityCalculator::clone ( ) const

inlineoverridevirtual

make clone

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

Referenced by protocols::denovo_design::filters::CavityVolumeFilter::compute().

void protocols::denovo_design::calculators::CavityCalculator::lookup ( std::string const &  key, basic::MetricValueBase *  valptr  ) const

overrideprotectedvirtual

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

References clusters_, total_volume_, and protocols::TR().

std::string protocols::denovo_design::calculators::CavityCalculator::print ( std::string const &  key ) const

overrideprotectedvirtual

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

References core::id::to_string(), and total_volume_.

void protocols::denovo_design::calculators::CavityCalculator::recompute ( core::pose::Pose const &  this_pose )

overrideprotectedvirtual

recompute cavity volumes

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

References core::scoring::packstat::SasaOptions::area_cav_ball_required_exposed, clusters_, core::scoring::packstat::compute_cav_ball_clusters(), core::scoring::packstat::compute_cav_ball_volumes(), core::scoring::packstat::SasaOptions::frac_cav_ball_required_exposed, protocols::simple_moves::AddCavitiesMover::get_cavities(), core::scoring::packstat::SasaOptions::num_cav_ball_layers, core::scoring::packstat::SasaOptions::prune_max_delta, core::scoring::packstat::SasaOptions::prune_max_iters, core::pose::Pose::size(), core::scoring::packstat::SasaOptions::surrounding_sasa_smoothing_window, total_volume_, and protocols::TR().

Member Data Documentation

utility::vector1< core::scoring::packstat::CavityBallCluster > protocols::denovo_design::calculators::CavityCalculator::clusters_

private

Referenced by lookup(), and recompute().

core::Real protocols::denovo_design::calculators::CavityCalculator::total_volume_

private

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

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

• src/protocols/denovo_design/calculators/CavityCalculator.hh
• src/protocols/denovo_design/calculators/CavityCalculator.cc