Rosetta Protocols  2014.35
pose_metric_calculators Directory Reference
Directory dependency graph for pose_metric_calculators:
src/protocols/toolbox/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  ExplicitWaterUnsatisfiedPolarsCalculator.cc
 
file  ExplicitWaterUnsatisfiedPolarsCalculator.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.