lddt.hh File Reference

Utilities for calcuating lDDT. More...

#include <core/pose/Pose.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/id/AtomID.hh>
#include <core/types.hh>
#include <core/scoring/rms_util.hh>
#include <utility/vector1.hh>
#include <map>

Classes
class	core::scoring::lDDT_Calculator
	Calculate the lDDT between the reference and the model. https://dx.doi.org/10.1093/bioinformatics/btt473 Uses the same defaults as https://swissmodel.expasy.org/lddt/ Not implemented is any consideration for stereochemical/bond/angle deviation penalties. More...
class	core::scoring::lDDT_Calculator::lDDT_Cache
	A class to handle caching the calculations for the lddt, to speed things. More...
struct	core::scoring::lDDT_Calculator::lDDT_Data
	A class to store information about the various statistic counts. More...

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

Functions
core::Real	core::scoring::lddt (core::pose::Pose const &ref, core::pose::Pose const &model, bool consider_alt=true)
	Calculate the lDDT between two structures (1:1 residue correspondence) across all heavy atoms. If consider_alt is false, use the quicker algorithm which doesn't consider automorphic changes (e.g. PHE ring flips) More...
utility::vector1< core::Real >	core::scoring::per_res_lddt (core::pose::Pose const &ref, core::pose::Pose const &model, bool consider_alt=true)
	Calculate the per-residue lDDT between two structures (1:1 residue correspondence) across all heavy atoms. If consider_alt is false, use the quicker algorithm which doesn't consider automorphic changes (e.g. PHE ring flips) More...

Detailed Description

Utilities for calcuating lDDT.

Author

Rocco Moretti (rmore.nosp@m.ttia.nosp@m.se@gm.nosp@m.ail..nosp@m.com)