#include <ExactOccludedHbondSolEnergy.hh>

Collaboration diagram for core::scoring::geometric_solvation::WaterWeightGridSet:

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 ()

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)

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_

Detailed Description

Definition at line 77 of file ExactOccludedHbondSolEnergy.hh.

Constructor & Destructor Documentation

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

private

Definition at line 187 of file ExactOccludedHbondSolEnergy.cc.

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_, and core::scoring::TR().

Member Function Documentation

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

Definition at line 213 of file ExactOccludedHbondSolEnergy.cc.

Referenced by WaterWeightGridSet().

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

static

Definition at line 177 of file ExactOccludedHbondSolEnergy.cc.

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

Definition at line 322 of file ExactOccludedHbondSolEnergy.cc.

References 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

Definition at line 309 of file ExactOccludedHbondSolEnergy.cc.

References all_water_weights_, 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

Definition at line 97 of file ExactOccludedHbondSolEnergy.hh.

Referenced by get_water_weight_grid(), and WaterWeightGridSet().

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

private

Definition at line 101 of file ExactOccludedHbondSolEnergy.hh.

Referenced by fill_water_grid().

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

private

Definition at line 100 of file ExactOccludedHbondSolEnergy.hh.

Referenced by fill_water_grid(), and WaterWeightGridSet().

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