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core::energy_methods::WaterWeightGridSet Class Reference

#include <ExactOccludedHbondSolEnergy.hh>

Inheritance diagram for core::energy_methods::WaterWeightGridSet:
Inheritance graph
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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

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
core::Real core::energy_methods::WaterWeightGridSet::get_sum_water_weight_grid ( core::scoring::hbonds::HBEvalType const &  hbond_eval_type) const
WaterWeightGridSet::Grid const & core::energy_methods::WaterWeightGridSet::get_water_weight_grid ( core::scoring::hbonds::HBEvalType const &  hbond_eval_type) const
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_typeHBEvalType of the interaction between the grid's polar group and a water molecule
[in]yy-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
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
std::map< core::scoring::hbonds::HBEvalType, core::Real> core::energy_methods::WaterWeightGridSet::sum_all_water_weights_
private

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