Rosetta  2020.46
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Classes | Namespaces | Typedefs
NMRDummySpinlabelEnsemble.hh File Reference

Implementation of classes NMRDummySpinlabelConformer and NMRDummySpinlabelEnsemble. More...

#include <core/scoring/nmr/NMRDummySpinlabelEnsemble.fwd.hh>
#include <core/scoring/nmr/NMRDummySpinlabelVoxelGrid.hh>
#include <core/scoring/nmr/util.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <basic/Tracer.fwd.hh>
#include <utility/vector1.hh>
#include <utility/VirtualBase.hh>
#include <utility/pointer/owning_ptr.hh>
#include <numeric/xyzVector.hh>
#include <numeric/HomogeneousTransform.hh>
#include <boost/unordered/unordered_map.hpp>
#include <iosfwd>
#include <string>
#include <map>

Classes

class  core::scoring::nmr::NMRDummySpinlabelConformer
 Class that stores information about one dummy spinlabel conformer (e.g. atom names and xyz coordinates, and whether it clashes with neighboring amino acid residues or not). A vector of NMRDummySpinlabelConformer objects is member of class NMRDummySpinlabelEnsemble. More...
 
class  core::scoring::nmr::NMRDummySpinlabelEnsemble
 Class that represents a "dummy" spinlabel ensemble. It holds information about each individual conformer member (atom coordinates, number of observations) and data to score those based on atom clashes with the neighborhood of the ensemble. To speed up the clash score calculation, this class holds also an object of type NMRDummySpinlabelVoxelGrid which gets filled with constant pointers to NMRDummySpinlabelAtoms. More...
 

Namespaces

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

Typedefs

typedef boost::unordered_map
< std::string, Vector
core::scoring::nmr::AtomNamePosMap
 
typedef boost::unordered_map
< std::string,
NMRDummySpinlabelAtom > 
core::scoring::nmr::NMRDummySpinlabelAtomTable
 
typedef boost::unordered_map
< std::string,
NMRDummySpinlabelAtom >
::iterator 
core::scoring::nmr::NMRDummySpinlabelAtomTableIter
 
typedef boost::unordered_map
< std::string,
NMRDummySpinlabelAtom >
::const_iterator 
core::scoring::nmr::NMRDummySpinlabelAtomTableCOIter
 
typedef std::pair< std::string,
std::string > 
core::scoring::nmr::AtomPairKey
 
typedef
core::conformation::ResidueOP 
core::scoring::nmr::ResidueOP
 
typedef
core::conformation::ResidueCOP 
core::scoring::nmr::ResidueCOP
 

Detailed Description

Implementation of classes NMRDummySpinlabelConformer and NMRDummySpinlabelEnsemble.

NMRDummySpinlabelEnsemble stores a set of conformers of a particular spin-label residue, and other related data such as the similarity (Rmsd) matrix between spin-label conformers, the RB transformation needed to align the spin-label onto a selected target site, and a voxel grid to look up clashes of a spin-label conformer with the protein environment.

last Modified: 28/11/16

Author
Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)

last Modified: 11/28/16

Author
Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)