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chirality_resolution.hh File Reference

Various utilities to accomodated PDB input issues. More...

#include <core/io/pose_from_sfr/chirality_resolution.fwd.hh>
#include <core/io/StructFileRep.fwd.hh>
#include <core/io/ResidueInformation.fwd.hh>
#include <core/types.hh>
#include <core/chemical/ResidueTypeSet.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <boost/bimap.hpp>
#include <iosfwd>
#include <map>
#include <string>

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::io
 
 core::io::pose_from_sfr
 

Functions

void core::io::pose_from_sfr::check_and_correct_sister_atoms (core::conformation::ResidueOP &rsd)
 due to differences in different crystallography/NMR/modeling packages, labeling of sister atoms (like OP1 <–> OP2, or H41 <–> H42) in PDBs is totally wacky. This is an attempt to regularize... and it can actually make a difference since sometimes partial charges on sister hydrogens can be different. Right now only set up for nucleic acids, but could probably generalize. More...
 
void core::io::pose_from_sfr::check_and_correct_sister_atom_based_on_chirality (core::conformation::ResidueOP &rsd, std::string const &sister1_name, std::string const &sister2_name, std::string const &parent_name, std::string const &cousin_name)
 
void core::io::pose_from_sfr::check_and_correct_sister_atom_based_on_outgroup (core::conformation::ResidueOP &rsd, std::string const &sister1_name, std::string const &sister2_name, std::string const &outgroup_name)
 
void core::io::pose_from_sfr::flip_atom_xyz (core::conformation::ResidueOP &rsd, std::string const &sister1_name, std::string const &sister2_name)
 
int core::io::pose_from_sfr::sgn (Real const &x)
 
int core::io::pose_from_sfr::get_chirality_sign (Vector const &xyz_sister1, Vector const &xyz_sister2, Vector const &xyz_parent, Vector const &xyz_cousin)
 
int core::io::pose_from_sfr::get_closest_sister (Vector const &xyz_sister1, Vector const &xyz_sister2, Vector const &xyz_outgroup)
 
core::Real core::io::pose_from_sfr::bonding_distance_threshold (std::string element1, std::string element2)
 Get theshold distance below which two atoms are considered bonded. (1.2*covalent) More...
 
core::Real core::io::pose_from_sfr::score_mapping (NameBimap const &mapping, ResidueInformation const &rinfo, chemical::ResidueType const &rsd_type)
 Scoring scheme for the heuristic PDB renaming. More...
 
void core::io::pose_from_sfr::remap_names_on_geometry (NameBimap &mapping, ResidueInformation const &rinfo, chemical::ResidueType const &rsd_type)
 Attempt to use element identity and connectivity to map atom names from the rinfo object onto the rsd_type object names. More...
 

Detailed Description

Various utilities to accomodated PDB input issues.

Author
Sergey Lyskov, Rhiju Das, Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)