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hbonds.cc File Reference
#include <core/scoring/hbonds/hbonds.hh>
#include <core/scoring/hbonds/constants.hh>
#include <core/scoring/hbonds/HBEvalTuple.hh>
#include <core/scoring/hbonds/HBondSet.hh>
#include <core/scoring/hbonds/hbonds_geom.hh>
#include <core/scoring/hbonds/HBondOptions.hh>
#include <core/scoring/hbonds/HBondDatabase.hh>
#include <core/conformation/Residue.hh>
#include <core/graph/Graph.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/TenANeighborGraph.hh>
#include <core/scoring/ScoreType.hh>
#include <basic/Tracer.hh>
#include <core/chemical/AtomType.hh>
#include <ObjexxFCL/format.hh>
#include <core/scoring/Membrane_FAPotential.hh>
#include <core/scoring/Membrane_FAPotential.fwd.hh>
#include <core/scoring/MembranePotential.hh>
#include <utility/vector1.hh>
#include <basic/options/keys/OptionKeys.hh>
#include <boost/foreach.hpp>

Namespaces

 core
 A class for defining atom parameters, known as atom_types.
 
 core::scoring
 
 core::scoring::hbonds
 

Constant Groups

 core
 A class for defining atom parameters, known as atom_types.
 
 core::scoring
 
 core::scoring::hbonds
 

Macros

#define foreach   BOOST_FOREACH
 

Functions

static basic::Tracer core::scoring::hbonds::tr ("core.scoring.hbonds.hbonds")
 
void core::scoring::hbonds::fill_intra_res_hbond_set (pose::Pose const &pose, bool const calculate_derivative, HBondSet &hbond_set)
 
void core::scoring::hbonds::fill_hbond_set (pose::Pose const &pose, bool const calculate_derivative, HBondSet &hbond_set, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc)
 
void core::scoring::hbonds::fill_hbond_set_by_AHdist_threshold (core::pose::Pose const &pose, Real const AHdist_threshold, HBondSet &hbond_set)
 
void core::scoring::hbonds::identify_hbonds_1way (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondSet &hbond_set)
 Get the f1 and f2 contributions from all hbonds involving this atom. More...
 
void core::scoring::hbonds::identify_hbonds_1way (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondOptions const &options, EnergyMap &emap)
 
void core::scoring::hbonds::identify_intra_res_hbonds (HBondDatabase const &database, conformation::Residue const &rsd, bool const evaluate_derivative, HBondSet &hbond_set)
 
void core::scoring::hbonds::identify_intra_res_hbonds (HBondDatabase const &database, conformation::Residue const &rsd, bool const evaluate_derivative, HBondOptions const &options, EnergyMap &emap)
 
void core::scoring::hbonds::identify_hbonds_1way_membrane (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondSet &hbond_set, pose::Pose const &pose)
 
void core::scoring::hbonds::identify_hbonds_1way_membrane (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, bool const evaluate_derivative, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc, HBondOptions const &options, EnergyMap &emap, pose::Pose const &pose)
 
void core::scoring::hbonds::get_hbond_energies (HBondSet const &hbond_set, EnergyMap &emap)
 
Real core::scoring::hbonds::hb_eval_type_weight (HBEvalType const &hbe_type, EnergyMap const &emap, bool const intra_res)
 
core::Real core::scoring::hbonds::burial_weight (int const nb)
 
core::Real core::scoring::hbonds::hb_env_dep_burial_lin (int const nb1, int const nb2)
 
void core::scoring::hbonds::burial3class_weight_initializer (FArray2D_double &burial)
 
int core::scoring::hbonds::get_burial_3 (int const neighbors, int const threshold_1, int const threshold_3)
 
core::Real core::scoring::hbonds::hb_env_dep_burial_tk (int const nb1, int const nb2)
 
Real core::scoring::hbonds::get_environment_dependent_weight (HBEvalTuple const &hbe_type, int const don_nb, int const acc_nb, HBondOptions const &options)
 
Real core::scoring::hbonds::get_membrane_depth_dependent_weight (pose::Pose const &pose, int const don_nb, int const acc_nb, Vector const &Hxyz, Vector const &Axyz)
 
Real core::scoring::hbonds::get_membrane_depth_dependent_weight (Vector const &normal, Vector const &center, Real const &thickness, Real const &steepness, int const don_nb, int const acc_nb, Vector const &Hxyz, Vector const &Axyz)
 
bool core::scoring::hbonds::nonzero_hbond_weight (ScoreFunction const &scorefxn)
 

Detailed Description

Author

Macro Definition Documentation

#define foreach   BOOST_FOREACH