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

#include <ExplicitWaterUnsatisfiedPolarsCalculator.hh>

Public Member Functions
	ExplicitWaterUnsatisfiedPolarsCalculator (core::scoring::ScoreFunctionOP scorefxn)
	default constructor sets shell_cutoff to 4.0. More...
	ExplicitWaterUnsatisfiedPolarsCalculator (core::scoring::ScoreFunctionOP scorefxn, core::Real shell_cutoff)
	constructor user defined water shell max distance More...
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)
	this should just be called "compute" More...

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

Constructor & Destructor Documentation

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

(

core::scoring::ScoreFunctionOP

scorefxn

)

default constructor sets shell_cutoff to 4.0.

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

constructor user defined water shell max distance

Member Function Documentation

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

inline

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

protectedvirtual

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

References all_unsat_polars_, basic::check_cast(), basic::Error(), and utility_exit.

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

protectedvirtual

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

References all_unsat_polars_, basic::Error(), utility::to_string(), and utility_exit.

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.

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

Member Data Documentation

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

private

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

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

private

Referenced by recompute().

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

private

Referenced by recompute().

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

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