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Public Member Functions | Private Attributes | List of all members
core::scoring::hbonds::HBDerivAssigner Class Reference

#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
Size core::scoring::hbonds::HBDerivAssigner::abase2_ind ( ) const
Size core::scoring::hbonds::HBDerivAssigner::abase_ind ( ) const
Size core::scoring::hbonds::HBDerivAssigner::abase_prime_ind ( ) const
AssignmentScaleAndDerivVectID core::scoring::hbonds::HBDerivAssigner::assignment ( which_atom_in_hbond  which)
Size core::scoring::hbonds::HBDerivAssigner::d_ind ( ) const
Size core::scoring::hbonds::HBDerivAssigner::h_ind ( ) const
Size core::scoring::hbonds::HBDerivAssigner::ind ( which_atom_in_hbond  which)

Member Data Documentation

Size core::scoring::hbonds::HBDerivAssigner::a_ind_
private

Referenced by a_ind(), and ind().

Size core::scoring::hbonds::HBDerivAssigner::abase2_ind_
private

Referenced by abase2_ind(), and ind().

Size core::scoring::hbonds::HBDerivAssigner::abase_ind_
private

Referenced by abase_ind(), and ind().

Size core::scoring::hbonds::HBDerivAssigner::abase_prime_ind_
private

Referenced by abase_prime_ind(), and ind().

chemical::Hybridization core::scoring::hbonds::HBDerivAssigner::acc_hybrid_
private

Referenced by assignment().

Size core::scoring::hbonds::HBDerivAssigner::d_ind_
private

Referenced by d_ind(), and ind().

Size core::scoring::hbonds::HBDerivAssigner::h_ind_
private

Referenced by h_ind(), and ind().

bool core::scoring::hbonds::HBDerivAssigner::measure_sp3acc_BAH_from_hvy_
private

Referenced by assignment().


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