core::scoring::WaterAdductHBondPotential Class Reference

#include <WaterAdductHBondPotential.hh>

Inheritance diagram for core::scoring::WaterAdductHBondPotential:

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

Residue

typedef conformation::Residue core::scoring::WaterAdductHBondPotential::Residue

Constructor & Destructor Documentation

WaterAdductHBondPotential()

core::scoring::WaterAdductHBondPotential::WaterAdductHBondPotential

(

)

ctor

References hbondoptions_.

~WaterAdductHBondPotential()

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

overridedefault

Member Function Documentation

fill_h2o_hbond_set()

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::energy_methods::WaterAdductHBondEnergy::setup_for_derivatives().

get_residue_residue_h2o_hbonds_1way()

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

compiles list of hbonds and evaluates the derivative

References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::scoring::hbonds::HBondSet::append_hbond(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_type(), hb_database_, core::scoring::hbonds::hb_energy_deriv(), hbondoptions_, core::conformation::Residue::Hpos_polar(), core::chemical::AtomType::is_h2o(), core::scoring::hbonds::MAX_R2, core::conformation::Residue::natoms(), core::conformation::Residue::seqpos(), and core::conformation::Residue::xyz().

Referenced by fill_h2o_hbond_set().

h2o_hbond_score_1way()

Real core::scoring::WaterAdductHBondPotential::h2o_hbond_score_1way	(	conformation::Residue const &	h2o_rsd,
		conformation::Residue const &	other_rsd
	)		const

References core::conformation::Residue::abase2(), core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_type(), hb_database_, core::scoring::hbonds::hb_energy_deriv(), hbondoptions_, core::conformation::Residue::Hpos_polar(), core::chemical::AtomType::is_h2o(), core::scoring::hbonds::MAX_R2, core::conformation::Residue::natoms(), and core::conformation::Residue::xyz().

Referenced by water_adduct_hbond_score().

water_adduct_hbond_score()

Real core::scoring::WaterAdductHBondPotential::water_adduct_hbond_score	(	conformation::Residue const &	rsd1,
		conformation::Residue const &	rsd2
	)		const

References h2o_hbond_score_1way().

Referenced by core::energy_methods::WaterAdductHBondEnergy::residue_pair_energy().

Member Data Documentation

hb_database_

scoring::hbonds::HBondDatabaseCOP core::scoring::WaterAdductHBondPotential::hb_database_

private

Referenced by get_residue_residue_h2o_hbonds_1way(), and h2o_hbond_score_1way().

hbondoptions_

scoring::hbonds::HBondOptionsOP core::scoring::WaterAdductHBondPotential::hbondoptions_

private

Referenced by fill_h2o_hbond_set(), get_residue_residue_h2o_hbonds_1way(), h2o_hbond_score_1way(), and WaterAdductHBondPotential().

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

• src/core/scoring/WaterAdductHBondPotential.hh
• src/core/scoring/WaterAdductHBondPotential.cc