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)