core::scoring::hbonds::HBEvalTuple Class Reference

#include <HBEvalTuple.hh>

Public Member Functions
	HBEvalTuple ()
	HBEvalTuple (int const datm, core::conformation::Residue const &don_rsd, int const aatm, core::conformation::Residue const &acc_rsd)
	HBEvalTuple (HBDonChemType don, HBAccChemType acc, HBSeqSep sequence_sep)
	HBEvalTuple (HBEvalTuple const &src)
HBEvalTuple &	operator= (HBEvalTuple const &rhs)
	~HBEvalTuple ()
void	don_type (HBDonChemType don)
void	acc_type (HBAccChemType acc)
void	sequence_sep (HBSeqSep seqsep)
HBDonChemType	don_type () const
HBAccChemType	acc_type () const
HBSeqSep	sequence_sep () const
HBEvalType	eval_type () const
void	show (std::ostream &out) const

Private Member Functions
void	update_hbevaltype ()

Private Attributes
HBDonChemType	don_type_
HBAccChemType	acc_type_
HBSeqSep	seq_sep_
HBEvalType	eval_type_

Friends
bool	operator== (HBEvalTuple const &a, HBEvalTuple const &b)

Constructor & Destructor Documentation

HBEvalTuple() [1/4]

core::scoring::hbonds::HBEvalTuple::HBEvalTuple ( )

inline

HBEvalTuple() [2/4]

core::scoring::hbonds::HBEvalTuple::HBEvalTuple	(	int const	datm,
		core::conformation::Residue const &	don_rsd,
		int const	aatm,
		core::conformation::Residue const &	acc_rsd
	)

References acc_type_, don_type_, eval_type_, core::scoring::hbonds::get_hb_acc_chem_type(), core::scoring::hbonds::get_hb_don_chem_type(), core::scoring::hbonds::get_seq_sep(), core::conformation::Residue::polymeric_oriented_sequence_distance(), and seq_sep_.

HBEvalTuple() [3/4]

core::scoring::hbonds::HBEvalTuple::HBEvalTuple	(	HBDonChemType	don,
		HBAccChemType	acc,
		HBSeqSep	sequence_sep
	)

References update_hbevaltype().

HBEvalTuple() [4/4]

core::scoring::hbonds::HBEvalTuple::HBEvalTuple ( HBEvalTuple const &  src )

inline

~HBEvalTuple()

core::scoring::hbonds::HBEvalTuple::~HBEvalTuple ( )

inline

Member Function Documentation

acc_type() [1/2]

HBAccChemType core::scoring::hbonds::HBEvalTuple::acc_type ( ) const

inline

References acc_type_.

acc_type() [2/2]

void core::scoring::hbonds::HBEvalTuple::acc_type

(

HBAccChemType

acc

)

References acc_type_, and update_hbevaltype().

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_hbond_map(), core::scoring::hbonds::hb_energy_deriv_u2(), core::scoring::hbonds::hbond_compute_energy(), protocols::ligand_docking::ga_ligand_dock::is_hb_satisfied(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty().

don_type() [1/2]

HBDonChemType core::scoring::hbonds::HBEvalTuple::don_type ( ) const

inline

References don_type_.

don_type() [2/2]

void core::scoring::hbonds::HBEvalTuple::don_type

(

HBDonChemType

don

)

References don_type_, and update_hbevaltype().

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_1b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_2b_energy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::get_hbond_map(), core::scoring::hbonds::hbond_compute_energy(), and protocols::ligand_docking::ga_ligand_dock::is_hb_satisfied().

eval_type()

HBEvalType core::scoring::hbonds::HBEvalTuple::eval_type ( ) const

inline

References eval_type_.

Referenced by core::scoring::hbonds::assign_abase_derivs(), core::scoring::hbonds::HBondEnergy::atomistic_pair_energy(), core::energy_methods::compute_exact_geosol(), core::energy_methods::ExactOccludedHbondSolEnergy::compute_grid_constant(), core::energy_methods::ExactOccludedHbondSolEnergy::compute_polar_group_sol_energy(), core::energy_methods::ExactOccludedHbondSolEnergy::compute_sho_acceptor_atom_energy(), core::energy_methods::ExactOccludedHbondSolEnergy::compute_sho_donor_atom_energy(), core::pack::interaction_graph::create_hbonds_one_way(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy(), core::energy_methods::NPDHBondEnergy::eval_atom_derivative(), core::scoring::hbonds::HBond::eval_type(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_acceptor_base_atm_xyz(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_atom_atom_geometric_solvation_for_acceptor(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::get_atom_atom_geometric_solvation_for_donor(), core::scoring::hbonds::get_environment_dependent_weight(), protocols::ligand_docking::ga_ligand_dock::get_hbond_score_weighted(), core::scoring::hbonds::hb_energy_deriv(), core::scoring::hbonds::hb_energy_deriv_u2(), core::scoring::hbonds::hbond_compute_energy(), core::scoring::hbonds::HBondEnergy::hbond_derivs_1way(), protocols::pose_metric_calculators::SHOBuriedUnsatisfiedPolarsCalculator::hbond_energy(), core::scoring::hbonds::identify_hbonds_1way(), core::scoring::hbonds::identify_hbonds_1way_membrane(), core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::occluded_water_hbond_penalty(), core::scoring::hbonds::HBond::show(), and core::energy_methods::WaterWeightGridSet::WaterWeightGridSet().

operator=()

HBEvalTuple& core::scoring::hbonds::HBEvalTuple::operator= ( HBEvalTuple const &  rhs )

inline

References acc_type_, don_type_, eval_type_, and seq_sep_.

sequence_sep() [1/2]

HBSeqSep core::scoring::hbonds::HBEvalTuple::sequence_sep ( ) const

inline

References seq_sep_.

sequence_sep() [2/2]

void core::scoring::hbonds::HBEvalTuple::sequence_sep

(

HBSeqSep

seqsep

)

References seq_sep_, and update_hbevaltype().

show()

void core::scoring::hbonds::HBEvalTuple::show

(

std::ostream &

out

)

const

References acc_type_, don_type_, eval_type_, core::conformation::membrane::out, and seq_sep_.

Referenced by core::scoring::hbonds::operator<<().

update_hbevaltype()

void core::scoring::hbonds::HBEvalTuple::update_hbevaltype ( )

private

References acc_type_, don_type_, eval_type_, and seq_sep_.

Referenced by acc_type(), don_type(), HBEvalTuple(), and sequence_sep().

Friends And Related Function Documentation

operator==

bool operator== ( HBEvalTuple const &  a, HBEvalTuple const &  b  )

friend

Member Data Documentation

acc_type_

HBAccChemType core::scoring::hbonds::HBEvalTuple::acc_type_

private

Referenced by acc_type(), HBEvalTuple(), operator=(), show(), and update_hbevaltype().

don_type_

HBDonChemType core::scoring::hbonds::HBEvalTuple::don_type_

private

Referenced by don_type(), HBEvalTuple(), operator=(), show(), and update_hbevaltype().

eval_type_

HBEvalType core::scoring::hbonds::HBEvalTuple::eval_type_

private

Referenced by eval_type(), HBEvalTuple(), operator=(), show(), and update_hbevaltype().

seq_sep_

HBSeqSep core::scoring::hbonds::HBEvalTuple::seq_sep_

private

Referenced by HBEvalTuple(), operator=(), sequence_sep(), show(), and update_hbevaltype().

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

• src/core/scoring/hbonds/HBEvalTuple.hh
• src/core/scoring/hbonds/HBEvalTuple.cc