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Rosetta
2021.07
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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 |
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
last Modified: 11/28/16