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NPDHBondSet.hh File Reference

Hydrogen bond set class implementation. More...

#include <core/scoring/hbonds/NPDHBondSet.fwd.hh>
#include <core/scoring/hbonds/HBondSet.hh>
#include <core/scoring/hbonds/types.hh>
#include <core/scoring/hbonds/HBEvalTuple.hh>
#include <core/scoring/hbonds/HBondOptions.fwd.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/types.hh>
#include <core/id/AtomID_Map.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <basic/datacache/CacheableData.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/VirtualBase.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <map>
#include <core/id/AtomID.fwd.hh>

Classes

class  core::scoring::hbonds::NPDHBondSet
 A class that holds Hbond objects and helps setup Hbonds for scoring. More...
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::scoring
 
 core::scoring::hbonds
 

Functions

void core::scoring::hbonds::weights_for_hbonds (conformation::Residue const &res, Size atom, utility::vector1< Real > const &energies, utility::vector1< Real > &weights)
 depending on the hybridization type of the atom, compute the weights for its hydrogen bonds. No derivative evaluation. More...
 
void core::scoring::hbonds::get_weights_for_one_partner_hbonder (utility::vector1< Real > const &energies, utility::vector1< Real > &weights, utility::vector1< utility::vector1< Real > > &dwt_dE)
 
Real core::scoring::hbonds::get_weights_for_one_partner_hbonder (utility::vector1< Real > const &energies, utility::vector1< Real > &weights)
 Helper function used by the weights_for_hbonds function above. More...
 
void core::scoring::hbonds::get_weights_for_two_partner_hbonder (utility::vector1< Real > const &energies, utility::vector1< Real > &weights, utility::vector1< utility::vector1< Real > > &dwt_dE)
 
void core::scoring::hbonds::get_weights_for_two_partner_hbonder (utility::vector1< Real > const &energies, utility::vector1< Real > &weights)
 Helper function used by the weights_for_hbonds function above. More...
 

Detailed Description

Hydrogen bond set class implementation.

Container for the non-pairwise-decomposable hydrogen-bond set.

Author
Andrew Leaver-Fay (aleav.nosp@m.erfa.nosp@m.y@gma.nosp@m.il.c.nosp@m.om)