pose_metric_calculators Directory Reference

Directory dependency graph for pose_metric_calculators:

Files
file	BuriedUnsatisfiedPolarsCalculator.cc
	How many buried unsatisfied polars are there?
file	BuriedUnsatisfiedPolarsCalculator.hh
file	CatPiCalculator.cc
file	CatPiCalculator.hh
file	ChargeCalculator.cc
	calculator to compute nonlocal/tertiary contacts in a given pose
file	ChargeCalculator.hh
file	ClashCountCalculator.cc
	ClashCountCalculator class.
file	ClashCountCalculator.hh
file	DecomposeAndReweightEnergiesCalculator.cc
	DecomposeAndReweightEnergiesCalculator class.
file	DecomposeAndReweightEnergiesCalculator.hh
file	FragQualCalculator.cc
	calculate rmsd fragment quality given a pose Roughly, fragment quality is number of fragments which are close to a pose in rmsd
file	FragQualCalculator.hh
	header file for FragQualCalculator class. Roughly, fragment quality is number of fragments which are close to a pose in rmsd
file	HPatchCalculator.cc
	A class which will keep track of the SASA-based hpatch score of a Pose object.
file	HPatchCalculator.hh
	A Pose metric which will keep track of the SASA-based hpatch score of a Pose object.
file	InterGroupNeighborsCalculator.cc
	This is complicated, so pay attention. This calculator is meant for finding interfaces between protein domains - like protein-protein interfaces but within a protein. It's more flexible than that, though. You define groups of residues within a protein (say, the N and C terminal domains). You then define which pairs of groups you are interested in. This calculator returns the union of the sets of residues at the interfaces between these domains/groups. This calculator contains a superset of the functionality of some of the other calculators, but is less efficient in simple cases. The pose does NOT have to have been scored.
file	InterGroupNeighborsCalculator.fwd.hh
	InterGroupNeighborsCalculator can determine all the neighbors of a residue within a certain distance.
file	InterGroupNeighborsCalculator.hh
	This is complicated, so pay attention. This calculator is meant for finding interfaces between protein domains - like protein-protein interfaces but within a protein. It's more flexible than that, though. You define groups of residues within a protein (say, the N and C terminal domains). You then define which pairs of groups you are interested in. This calculator returns the union of the sets of residues at the interfaces between these domains/groups. This calculator contains a superset of the functionality of some of the other calculators, but is less efficient in simple cases. The pose does NOT have to have been scored.
file	MetricValueGetter.cc
file	MetricValueGetter.fwd.hh
file	MetricValueGetter.hh
file	NeighborhoodByDistanceCalculator.cc
	NeighborhoodByDistanceCalculator can determine all the neighbors of group of residues within a certain distance.
file	NeighborhoodByDistanceCalculator.fwd.hh
	NeighborhoodByDistanceCalculator can determine all the neighbors of a residue within a certain distance.
file	NeighborhoodByDistanceCalculator.hh
	NeighborhoodByDistanceCalculator can determine all the neighbors of group of residues within a certain distance.
file	NeighborsByDistanceCalculator.cc
	NeighborsByDistanceCalculator can determine all the neighbors of a residue within a certain distance. The pose does not have to have been scored (have a full Energies object). It uses the PointGraph tools to find neighbors. There is probably a much more sophisticated way to do this with existing Graph tools but I don't know what it is.
file	NeighborsByDistanceCalculator.fwd.hh
	NeighborsByDistanceCalculator can determine all the neighbors of a residue within a certain distance.
file	NeighborsByDistanceCalculator.hh
	NeighborsByDistanceCalculator can determine all the neighbors of a residue within a certain distance. The pose does not have to have been scored (have a full Energies object). It uses the PointGraph tools to find neighbors. There is probably a much more sophisticated way to do this with existing Graph tools but I don't know what it is.
file	NonlocalContactsCalculator.cc
	calculator to compute nonlocal/tertiary contacts in a given pose
file	NonlocalContactsCalculator.hh
file	NumberHBondsCalculator.cc
	number of hbonds calculator class
file	NumberHBondsCalculator.hh
file	PackstatCalculator.cc
	packstat calculator class
file	PackstatCalculator.hh
file	PiPiCalculator.cc
file	PiPiCalculator.hh
file	ResidueDecompositionByChainCalculator.cc
	ResidueDecompositionByChainCalculator class.
file	ResidueDecompositionByChainCalculator.hh
file	ResidueDecompositionCalculator.cc
	ResidueDecompositionCalculator class.
file	ResidueDecompositionCalculator.hh
file	RotamerBoltzCalculator.cc
	Calculates Rotamer occupancy of each rotameric state in a given set of residues.
file	RotamerBoltzCalculator.fwd.hh
	Calculates Rotamer occupancy of each rotameric state in a given set of residues.
file	RotamerBoltzCalculator.hh
	Calculates Rotamer occupancy of each rotameric state in a given set of residues.
file	RotamerRecovery.cc
file	RotamerRecovery.hh
	Compare the rotamer recovery between a native protein and a list of other proteins.
file	SaltBridgeCalculator.cc
file	SaltBridgeCalculator.hh
file	SemiExplicitWaterUnsatisfiedPolarsCalculator.cc
	How many unsatisfied polars are there?
file	SemiExplicitWaterUnsatisfiedPolarsCalculator.hh
file	SequenceComparison.cc
file	SequenceComparison.hh
file	SurfaceCalculator.cc
	A class which will keep track of surface energy as a Pose metric.
file	SurfaceCalculator.hh
	A Pose metric which will keep track of the surface energy of a Pose object.