Rosetta Core  2014.35
Classes | Namespaces | Functions
hbonds.hh File Reference
#include <core/scoring/hbonds/types.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/EnergyMap.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/hbonds/HBEvalTuple.hh>
#include <core/scoring/hbonds/HBondDatabase.fwd.hh>
#include <core/scoring/hbonds/HBondOptions.fwd.hh>
#include <core/scoring/hbonds/HBondSet.fwd.hh>
#include <utility/vector1.hh>
#include <boost/unordered_map.hpp>

Classes

struct  core::scoring::hbonds::SSWeightParameters
 

Namespaces

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

Functions

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 (pose::Pose const &pose, bool const calculate_derivative, HBondSet &hbond_set, SSWeightParameters const &sswt, bool const exclude_bb, bool const exclude_bsc, bool const exclude_scb, bool const exclude_sc)
 
core::Real core::scoring::hbonds::get_ssdep_weight (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, SSWeightParameters const &ssdep)
 
void core::scoring::hbonds::fill_hbond_set_by_AHdist_threshold (pose::Pose const &pose, Real const AHdist_threshold, HBondSet &hbond_set)
 Fill HBondSet using the distance between the acceptor and hydrogen atoms as the definitional cutoff. Do not exclude any contacts and do not evaluate derivatives. More...
 
void core::scoring::hbonds::get_hbond_energies (HBondSet const &hbond_set, EnergyMap &emap)
 
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, Real ssdep_weight_factor)
 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, Real ssdep_weight_factor)
 
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, boost::unordered_map< core::Size, core::Size > &num_hbonds, Real ssdep_weight_factor)
 
void core::scoring::hbonds::identify_hbonds_1way_AHdist (HBondDatabase const &database, conformation::Residue const &don_rsd, conformation::Residue const &acc_rsd, Size const don_nb, Size const acc_nb, Real const AHdist_threshold, HBondSet &hbond_set)
 
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)
 
Real core::scoring::hbonds::get_environment_dependent_weight (HBEvalTuple const &hbe_type, int const don_nb, int const acc_nb, HBondOptions const &options)
 
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)
 
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)
 
Real core::scoring::hbonds::hb_eval_type_weight (HBEvalType const &hbe_type, EnergyMap const &emap, bool const intra_res)
 
bool core::scoring::hbonds::nonzero_hbond_weight (ScoreFunction const &scorefxn)
 

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