core::energy_methods::WaterWeightGridSet Class Reference

#include <ExactOccludedHbondSolEnergy.hh>

Inheritance diagram for core::energy_methods::WaterWeightGridSet:

Public Types
typedef std::vector < std::vector< std::vector < core::Real > > >	Grid

Public Member Functions
Grid const &	get_water_weight_grid (core::scoring::hbonds::HBEvalType const &hbond_eval_type) const
core::Real	get_sum_water_weight_grid (core::scoring::hbonds::HBEvalType const &hbond_eval_type) const
void	print_water_weight_grid_xz_plane (core::scoring::hbonds::HBEvalType const &hbond_eval_type, int const y) const
	prints a given xz-plane of a water grid More...

Private Member Functions
	WaterWeightGridSet ()
core::Real	fill_water_grid (Grid &water_weights, core::scoring::hbonds::HBEvalTuple const &hbond_eval_type, GridInfo const &grid_info, bool const water_is_donor)

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

Friends
class	utility::SingletonBase< WaterWeightGridSet >

Member Typedef Documentation

typedef std::vector< std::vector < std::vector <core::Real> > > core::energy_methods::WaterWeightGridSet::Grid

Constructor & Destructor Documentation

core::energy_methods::WaterWeightGridSet::WaterWeightGridSet ( )

private

References all_water_weights_, core::scoring::hbonds::HBEvalTuple::eval_type(), fill_water_grid(), 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::energy_methods::TR().

Member Function Documentation

core::Real core::energy_methods::WaterWeightGridSet::fill_water_grid ( WaterWeightGridSet::Grid &  water_weights, core::scoring::hbonds::HBEvalTuple const &  hbond_eval_type, GridInfo const &  grid_info, bool const  water_is_donor  )

private

References core::energy_methods::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, core::energy_methods::GridInfo::xnum_points(), core::energy_methods::GridInfo::xorigin(), core::energy_methods::GridInfo::xstep(), core::energy_methods::GridInfo::ynum_points(), core::energy_methods::GridInfo::yorigin(), core::energy_methods::GridInfo::ystep(), core::energy_methods::GridInfo::znum_points(), core::energy_methods::GridInfo::zorigin(), and core::energy_methods::GridInfo::zstep().

Referenced by WaterWeightGridSet().

core::Real core::energy_methods::WaterWeightGridSet::get_sum_water_weight_grid

(

core::scoring::hbonds::HBEvalType const &

hbond_eval_type

)

const

References sum_all_water_weights_, and core::energy_methods::TR().

WaterWeightGridSet::Grid const & core::energy_methods::WaterWeightGridSet::get_water_weight_grid

(

core::scoring::hbonds::HBEvalType const &

hbond_eval_type

)

const

References all_water_weights_, and core::energy_methods::TR().

Referenced by print_water_weight_grid_xz_plane().

void core::energy_methods::WaterWeightGridSet::print_water_weight_grid_xz_plane	(	core::scoring::hbonds::HBEvalType const &	hbond_eval_type,
		int const	y
	)		const

prints a given xz-plane of a water grid

Parameters

[in]	hbond_eval_type	HBEvalType of the interaction between the grid's polar group and a water molecule
[in]	y	y-coordinate of the xz-plane

grid values are printed, from top to bottom, by decreasing z-coordinate, and, from left to right, by
increasing x-coordinate. Namely, the ith output line contains the values for z = N-1-i (i=0,...,N-1,
where N is the number of values assumed by the z-coordinate); within each line, the jth column contains the
value for x = j (j=0,...,M-1, where M is the number of values assumed by the x-coordinate).

References get_water_weight_grid(), and core::energy_methods::TR().

Friends And Related Function Documentation

friend class utility::SingletonBase< WaterWeightGridSet >

friend

Member Data Documentation

std::map< core::scoring::hbonds::HBEvalType, Grid > core::energy_methods::WaterWeightGridSet::all_water_weights_

private

Referenced by get_water_weight_grid(), and WaterWeightGridSet().

core::scoring::hbonds::HBondDatabaseCOP core::energy_methods::WaterWeightGridSet::hb_database_

private

Referenced by fill_water_grid().

core::scoring::hbonds::HBondOptionsOP core::energy_methods::WaterWeightGridSet::hbondoptions_

private

Referenced by fill_water_grid(), and WaterWeightGridSet().

std::map< core::scoring::hbonds::HBEvalType, core::Real> core::energy_methods::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:

• src/core/energy_methods/ExactOccludedHbondSolEnergy.hh
• src/core/energy_methods/ExactOccludedHbondSolEnergy.cc