#include <hbonds.hh>

Public Member Functions
	HBDerivAssigner (HBondOptions const &hbondoptions, HBEvalTuple hb_eval, conformation::Residue const &don_rsd, Size don_h_atm, conformation::Residue const &acc_rsd, Size acc_atm)

Size	h_ind () const

Size	d_ind () const

Size	a_ind () const

Size	abase_ind () const

Size	abase_prime_ind () const

Size	abase2_ind () const

Size	ind (which_atom_in_hbond which)

AssignmentScaleAndDerivVectID	assignment (which_atom_in_hbond which)
	For a given role in the hbond, return the scale factor and the entry in the HBondDerivs struct so that the derivative can be properly assigned to that atom. More...

Private Attributes
chemical::Hybridization	acc_hybrid_

Size	h_ind_

Size	d_ind_

Size	a_ind_

Size	abase_ind_

Size	abase_prime_ind_

Size	abase2_ind_

bool	measure_sp3acc_BAH_from_hvy_

Constructor & Destructor Documentation

core::scoring::hbonds::HBDerivAssigner::HBDerivAssigner	(	HBondOptions const &	hbondoptions,
		HBEvalTuple	hb_eval,
		conformation::Residue const &	don_rsd,
		Size	don_h_atm,
		conformation::Residue const &	acc_rsd,
		Size	acc_atm
	)

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.

WARNING WARNING WARNING The pose must have an update energies object, eg it must be scored. WARNING WARNING WARNING

Member Function Documentation

Size core::scoring::hbonds::HBDerivAssigner::a_ind ( ) const

References a_ind_.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative().

Size core::scoring::hbonds::HBDerivAssigner::abase2_ind ( ) const

References abase2_ind_.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative().

Size core::scoring::hbonds::HBDerivAssigner::abase_ind ( ) const

References abase_ind_.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative().

Size core::scoring::hbonds::HBDerivAssigner::abase_prime_ind ( ) const

References abase_prime_ind_.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative().

AssignmentScaleAndDerivVectID core::scoring::hbonds::HBDerivAssigner::assignment ( which_atom_in_hbond which )

For a given role in the hbond, return the scale factor and the entry in the HBondDerivs struct so that the derivative can be properly assigned to that atom.

References acc_hybrid_, measure_sp3acc_BAH_from_hvy_, core::chemical::RING_HYBRID, core::scoring::hbonds::AssignmentScaleAndDerivVectID::scale_, core::chemical::SP3_HYBRID, core::scoring::hbonds::which_hb_abase, core::scoring::hbonds::which_hb_abase_prime, and core::scoring::hbonds::which_hb_unassigned.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative(), and core::scoring::hbonds::HBondEnergy::hbond_derivs_1way().

Size core::scoring::hbonds::HBDerivAssigner::d_ind ( ) const

References d_ind_.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative().

Size core::scoring::hbonds::HBDerivAssigner::h_ind ( ) const

References h_ind_.

Referenced by core::scoring::hbonds::NPDHBondEnergy::eval_atom_derivative().

Size core::scoring::hbonds::HBDerivAssigner::ind ( which_atom_in_hbond which )

References a_ind_, abase2_ind_, abase_ind_, abase_prime_ind_, d_ind_, h_ind_, core::scoring::hbonds::which_hb_aatm, core::scoring::hbonds::which_hb_abase, core::scoring::hbonds::which_hb_abase2, core::scoring::hbonds::which_hb_abase_prime, core::scoring::hbonds::which_hb_datm, core::scoring::hbonds::which_hb_hatm, and core::scoring::hbonds::which_hb_unassigned.