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protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator Class Reference

#include <SemiExplicitWaterUnsatisfiedPolarsCalculator.hh>

Inheritance diagram for protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator:
Inheritance graph
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Public Member Functions

 SemiExplicitWaterUnsatisfiedPolarsCalculator (std::string const &hbond_calc, core::scoring::ScoreFunctionOP scorefxn, core::Real semiexpl_water_cutoff=basic::options::option[basic::options::OptionKeys::pose_metrics::semiex_water_burial_cutoff])
 
 SemiExplicitWaterUnsatisfiedPolarsCalculator (std::string const &hbond_calc, core::scoring::ScoreFunctionOP scorefxn, std::set< core::Size > const &special_region, core::Real semiexpl_water_cutoff=basic::options::option[basic::options::OptionKeys::pose_metrics::semiex_water_burial_cutoff])
 
core::Real semiexpl_water_hbgeom_score (core::pose::Pose pose, core::scoring::ScoreFunctionOP scorefxn, core::Size seqpos, core::Size atomno, core::conformation::Residue new_rsd, core::Size new_atomno)
 
core::pose::metrics::PoseMetricCalculatorOP clone () const override
 
std::string const & name_of_hbond_calc () const
 
- Public Member Functions inherited from core::pose::metrics::EnergyDependentCalculator
 EnergyDependentCalculator ()
 
void notify_energy_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_structure_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
 this should just be caled "compute" More...
 

Private Member Functions

void assert_calculators ()
 

Static Private Member Functions

static core::Size satisfaction_cutoff (std::string atom_type)
 

Private Attributes

core::scoring::hbonds::HBondDatabaseCOP hb_database_
 
core::Size all_unsat_polars_
 
core::Size special_region_unsat_polars_
 
core::id::AtomID_Map< boolatom_unsat_
 
utility::vector1< core::Sizeresidue_unsat_polars_
 
utility::vector1< core::Realresidue_semiexpl_score_
 
core::id::AtomID_Map< core::Realatom_semiexpl_score_
 
core::Real semiexpl_water_cutoff_
 
std::string name_of_hbond_calc_
 
core::scoring::ScoreFunctionOP scorefxn_
 
std::set< core::Sizespecial_region_
 

Constructor & Destructor Documentation

protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::SemiExplicitWaterUnsatisfiedPolarsCalculator ( std::string const &  hbond_calc,
core::scoring::ScoreFunctionOP  scorefxn,
core::Real  semiexpl_water_cutoff = basic::options::option[basic::options::OptionKeys::pose_metrics::semiex_water_burial_cutoff] 
)
protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::SemiExplicitWaterUnsatisfiedPolarsCalculator ( std::string const &  hbond_calc,
core::scoring::ScoreFunctionOP  scorefxn,
std::set< core::Size > const &  special_region,
core::Real  semiexpl_water_cutoff = basic::options::option[basic::options::OptionKeys::pose_metrics::semiex_water_burial_cutoff] 
)

Member Function Documentation

void protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::assert_calculators ( )
private
core::pose::metrics::PoseMetricCalculatorOP protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::clone ( ) const
inlineoverridevirtual
void protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
overrideprotectedvirtual
std::string const& protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::name_of_hbond_calc ( ) const
inline

References name_of_hbond_calc_.

std::string protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::print ( std::string const &  key) const
overrideprotectedvirtual
void protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::recompute ( core::pose::Pose const &  this_pose)
overrideprotectedvirtual
core::Size protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::satisfaction_cutoff ( std::string  atom_type)
staticprivate

Referenced by recompute().

Real protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_hbgeom_score ( core::pose::Pose  pose,
core::scoring::ScoreFunctionOP  scorefxn,
core::Size  seqpos,
core::Size  atomno,
core::conformation::Residue  new_rsd,
core::Size  new_atomno 
)

Member Data Documentation

core::Size protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::all_unsat_polars_
private

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

core::id::AtomID_Map< core::Real > protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::atom_semiexpl_score_
private
core::id::AtomID_Map< bool > protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::atom_unsat_
private
core::scoring::hbonds::HBondDatabaseCOP protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::hb_database_
private
std::string protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::name_of_hbond_calc_
private
utility::vector1< core::Real > protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::residue_semiexpl_score_
private
utility::vector1< core::Size > protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::residue_unsat_polars_
private
core::scoring::ScoreFunctionOP protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::scorefxn_
private

Referenced by clone(), and recompute().

core::Real protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::semiexpl_water_cutoff_
private

Referenced by clone(), and recompute().

std::set< core::Size > protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::special_region_
private
core::Size protocols::pose_metric_calculators::SemiExplicitWaterUnsatisfiedPolarsCalculator::special_region_unsat_polars_
private

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


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