core::scoring::geometric_solvation::WaterWeightGridSet Class Reference

#include <ExactOccludedHbondSolEnergy.hh>

Public Member Functions
std::vector< std::vector < std::vector< core::Real > > > const &	get_water_weight_grid (hbonds::HBEvalType const &hbond_eval_type) const
core::Real	get_sum_water_weight_grid (hbonds::HBEvalType const &hbond_eval_type) const

Static Public Member Functions
static WaterWeightGridSet *	get_instance ()
	static function to get the instance of ( pointer to) this singleton class More...

Private Member Functions
	WaterWeightGridSet ()
core::Real	fill_water_grid (std::vector< std::vector< std::vector< core::Real > > > &water_weights, hbonds::HBEvalTuple const &hbond_eval_type, GridInfo const &grid_info, bool const water_is_donor)

Static Private Member Functions
static WaterWeightGridSet *	create_singleton_instance ()
	private singleton creation function to be used with utility::thread::threadsafe_singleton More...

Private Attributes
std::map< hbonds::HBEvalType, std::vector< std::vector < std::vector< core::Real > > > >	all_water_weights_
std::map< hbonds::HBEvalType, core::Real >	sum_all_water_weights_
hbonds::HBondOptionsOP	hbondoptions_
hbonds::HBondDatabaseCOP	hb_database_

Static Private Attributes
static WaterWeightGridSet *	instance_

Constructor & Destructor Documentation

core::scoring::geometric_solvation::WaterWeightGridSet::WaterWeightGridSet ( )

private

References all_water_weights_, core::scoring::hbonds::HBEvalTuple::eval_type(), fill_water_grid(), core::scoring::geometric_solvation::GridInfo::get_instance(), core::scoring::hbonds::hbacc_H2O, core::scoring::hbonds::hbacc_MAX, core::scoring::hbonds::hbdon_H2O, core::scoring::hbonds::hbdon_MAX, hbondoptions_, core::scoring::hbonds::seq_sep_other, sum_all_water_weights_, core::scoring::TR, and core::scoring::hbonds::HBondOptions::use_sp2_chi_penalty().

Member Function Documentation

WaterWeightGridSet * core::scoring::geometric_solvation::WaterWeightGridSet::create_singleton_instance ( )

staticprivate

private singleton creation function to be used with utility::thread::threadsafe_singleton

Referenced by get_instance().

core::Real core::scoring::geometric_solvation::WaterWeightGridSet::fill_water_grid ( std::vector< std::vector< std::vector< core::Real > > > &  water_weights, hbonds::HBEvalTuple const &  hbond_eval_type, GridInfo const &  grid_info, bool const  water_is_donor  )

private

References dot(), core::scoring::geometric_solvation::geosol_kT, hb_database_, core::scoring::hbonds::hbond_compute_energy(), hbondoptions_, core::scoring::hbonds::MAX_R, core::scoring::hbonds::MAX_xD, core::scoring::hbonds::MAX_xH, core::scoring::hbonds::MIN_R, core::scoring::hbonds::MIN_xD, core::scoring::hbonds::MIN_xH, numeric::xyzVector< class >::normalized(), core::scoring::hbonds::HBondOptions::use_sp2_chi_penalty(), numeric::xyzVector< class >::x(), core::scoring::geometric_solvation::GridInfo::xnum_points(), core::scoring::geometric_solvation::GridInfo::xorigin(), core::scoring::geometric_solvation::GridInfo::xstep(), core::scoring::geometric_solvation::GridInfo::ynum_points(), core::scoring::geometric_solvation::GridInfo::yorigin(), core::scoring::geometric_solvation::GridInfo::ystep(), core::scoring::geometric_solvation::GridInfo::znum_points(), core::scoring::geometric_solvation::GridInfo::zorigin(), and core::scoring::geometric_solvation::GridInfo::zstep().

Referenced by WaterWeightGridSet().

WaterWeightGridSet * core::scoring::geometric_solvation::WaterWeightGridSet::get_instance ( )

static

static function to get the instance of ( pointer to) this singleton class

References create_singleton_instance(), and utility::thread::safely_create_singleton().

Referenced by core::scoring::geometric_solvation::compute_exact_geosol(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_grid_constant(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), and core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::residue_energy().

core::Real core::scoring::geometric_solvation::WaterWeightGridSet::get_sum_water_weight_grid

(

hbonds::HBEvalType const &

hbond_eval_type

)

const

References exit, sum_all_water_weights_, and core::scoring::TR.

Referenced by core::scoring::geometric_solvation::compute_exact_geosol(), core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::compute_grid_constant(), and core::scoring::geometric_solvation::ExactOccludedHbondSolEnergy::residue_energy().

std::vector< std::vector< std::vector< core::Real > > > const & core::scoring::geometric_solvation::WaterWeightGridSet::get_water_weight_grid

(

hbonds::HBEvalType const &

hbond_eval_type

)

const

References all_water_weights_, exit, and core::scoring::TR.

Member Data Documentation

std::map< hbonds::HBEvalType, std::vector < std::vector < std::vector <core::Real> > > > core::scoring::geometric_solvation::WaterWeightGridSet::all_water_weights_

private

Referenced by get_water_weight_grid(), and WaterWeightGridSet().

hbonds::HBondDatabaseCOP core::scoring::geometric_solvation::WaterWeightGridSet::hb_database_

private

Referenced by fill_water_grid().

hbonds::HBondOptionsOP core::scoring::geometric_solvation::WaterWeightGridSet::hbondoptions_

private

Referenced by fill_water_grid(), and WaterWeightGridSet().

WaterWeightGridSet * core::scoring::geometric_solvation::WaterWeightGridSet::instance_

staticprivate

std::map< hbonds::HBEvalType, core::Real> core::scoring::geometric_solvation::WaterWeightGridSet::sum_all_water_weights_

private

Referenced by get_sum_water_weight_grid(), and WaterWeightGridSet().

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

• symlinks/rosetta/src/core/scoring/geometric_solvation/ExactOccludedHbondSolEnergy.hh
• symlinks/rosetta/src/core/scoring/geometric_solvation/ExactOccludedHbondSolEnergy.cc