protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator Class Reference

#include <ExplicitWaterUnsatisfiedPolarsCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator:

Collaboration diagram for protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator:

Public Member Functions
	ExplicitWaterUnsatisfiedPolarsCalculator (core::scoring::ScoreFunctionOP scorefxn)
	ExplicitWaterUnsatisfiedPolarsCalculator (core::scoring::ScoreFunctionOP scorefxn, core::Real shell_cutoff)
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)
	this should just be called "compute" More...

Private Attributes
core::Real	shell_cutoff_
core::Size	all_unsat_polars_
core::scoring::ScoreFunctionOP	scorefxn_

Detailed Description

Definition at line 49 of file ExplicitWaterUnsatisfiedPolarsCalculator.hh.

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::ExplicitWaterUnsatisfiedPolarsCalculator

(

core::scoring::ScoreFunctionOP

scorefxn)

protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::ExplicitWaterUnsatisfiedPolarsCalculator	(	core::scoring::ScoreFunctionOP	scorefxn,
		core::Real	shell_cutoff
	)

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::clone ( ) const

inlinevirtual

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

Definition at line 57 of file ExplicitWaterUnsatisfiedPolarsCalculator.hh.

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

protectedvirtual

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

Definition at line 107 of file ExplicitWaterUnsatisfiedPolarsCalculator.cc.

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

protectedvirtual

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

Definition at line 118 of file ExplicitWaterUnsatisfiedPolarsCalculator.cc.

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

protectedvirtual

this should just be called "compute"

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

Definition at line 254 of file ExplicitWaterUnsatisfiedPolarsCalculator.cc.

References core::conformation::ResidueFactory::create_residue(), protocols::toolbox::pose_metric_calculators::dock_waters_to_atom(), core::scoring::fa_sol, protocols::toolbox::pose_metric_calculators::find_res_unsat_polars(), core::pose::Pose::residue(), core::conformation::Residue::residue_type_set(), and core::pose::Pose::total_residue().

Member Data Documentation

core::Size protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::all_unsat_polars_

private

Definition at line 62 of file ExplicitWaterUnsatisfiedPolarsCalculator.hh.

core::scoring::ScoreFunctionOP protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::scorefxn_

private

Definition at line 63 of file ExplicitWaterUnsatisfiedPolarsCalculator.hh.

core::Real protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::shell_cutoff_

private

Definition at line 58 of file ExplicitWaterUnsatisfiedPolarsCalculator.hh.

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

• src/protocols/toolbox/pose_metric_calculators/ExplicitWaterUnsatisfiedPolarsCalculator.hh
• src/protocols/toolbox/pose_metric_calculators/ExplicitWaterUnsatisfiedPolarsCalculator.cc