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

#include <ExplicitWaterUnsatisfiedPolarsCalculator.hh>

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

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
void protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
protectedvirtual
std::string protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::print ( std::string const &  key) const
protectedvirtual
void protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::recompute ( core::pose::Pose const &  this_pose)
protectedvirtual

Member Data Documentation

core::Size protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::all_unsat_polars_
private
core::scoring::ScoreFunctionOP protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::scorefxn_
private
core::Real protocols::toolbox::pose_metric_calculators::ExplicitWaterUnsatisfiedPolarsCalculator::shell_cutoff_
private

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