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core::scoring::WaterAdductHBondPotential Class Reference

#include <WaterAdductHBondPotential.hh>

Inheritance diagram for core::scoring::WaterAdductHBondPotential:
Inheritance graph
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Public Types

typedef conformation::Residue Residue
 

Public Member Functions

 WaterAdductHBondPotential ()
 ctor More...
 
 ~WaterAdductHBondPotential () override
 
Real water_adduct_hbond_score (Residue const &rsd1, Residue const &rsd2) const
 
Real h2o_hbond_score_1way (Residue const &h2o_rsd, Residue const &other_rsd) const
 
void fill_h2o_hbond_set (pose::Pose const &pose, hbonds::HBondSet &hbond_set) const
 
void get_residue_residue_h2o_hbonds_1way (Residue const &don_rsd, Residue const &acc_rsd, int const &don_nb, int const &acc_nb, hbonds::HBondSet &hbond_set) const
 

Private Attributes

scoring::hbonds::HBondOptionsOP hbondoptions_
 
scoring::hbonds::HBondDatabaseCOP hb_database_
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::WaterAdductHBondPotential::WaterAdductHBondPotential ( )

ctor

References hbondoptions_.

core::scoring::WaterAdductHBondPotential::~WaterAdductHBondPotential ( )
overridedefault

Member Function Documentation

void core::scoring::WaterAdductHBondPotential::fill_h2o_hbond_set ( pose::Pose const &  pose,
hbonds::HBondSet hbond_set 
) const

Fills the hbond set with hydrogen bonds to water; clears the original hbonds in the set and also resets the hbond_options in the input hbond set.

This routine fills an hbond-set with hbonds. All hbonds are included, even ones which might be excluded later based on the backbone-hbond exclusion.

References core::scoring::hbonds::HBondSet::clear(), core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), get_residue_residue_h2o_hbonds_1way(), hbondoptions_, core::pose::Pose::residue(), core::scoring::hbonds::HBondSet::set_hbond_options(), core::pose::Pose::size(), and core::scoring::Energies::tenA_neighbor_graph().

Referenced by core::scoring::methods::WaterAdductHBondEnergy::setup_for_derivatives().

void core::scoring::WaterAdductHBondPotential::get_residue_residue_h2o_hbonds_1way ( conformation::Residue const &  h2o_rsd,
conformation::Residue const &  other_rsd,
int const &  don_nb,
int const &  acc_nb,
hbonds::HBondSet hbond_set 
) const
Real core::scoring::WaterAdductHBondPotential::h2o_hbond_score_1way ( conformation::Residue const &  h2o_rsd,
conformation::Residue const &  other_rsd 
) const
Real core::scoring::WaterAdductHBondPotential::water_adduct_hbond_score ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2 
) const

Member Data Documentation

scoring::hbonds::HBondDatabaseCOP core::scoring::WaterAdductHBondPotential::hb_database_
private
scoring::hbonds::HBondOptionsOP core::scoring::WaterAdductHBondPotential::hbondoptions_
private

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