Rosetta 3.4
Classes | Typedefs | Enumerations | Functions
protocols::hotspot_hashing Namespace Reference

Classes

class  HotspotStub
class  HotspotStubSet

Typedefs

typedef
utility::pointer::owning_ptr
< HotspotStub
HotspotStubOP
typedef
utility::pointer::owning_ptr
< HotspotStub const > 
HotspotStubCOP
typedef platform::Size Size
typedef
utility::pointer::owning_ptr
< HotspotStubSet
HotspotStubSetOP
typedef
utility::pointer::owning_ptr
< HotspotStubSet const > 
HotspotStubSetCOP

Enumerations

enum  StubStatus { reject = 1, accept, unchecked }

Functions

basic::Tracer TR ("protocols.hotspot_hashing")
core::scoring::constraints::ConstraintCOPs remove_hotspot_constraints_from_pose (core::pose::Pose &)
 utility function for deleting all backbone stub constraints from a pose. Returns the removed constraints (ambiguous).
core::Real residue_sc_rmsd_no_super (core::conformation::ResidueCOP res1, core::conformation::ResidueCOP res2, bool const fxnal_group_only=false)
 utility function to calculate per-residue sidechain rmsd without superposition
core::Real stub_tgt_angle (core::pose::Pose const &pose, core::conformation::ResidueCOP stub, core::Size const target_res)
 utility function to make sure stub's Cbeta is not pointed away from the target. Returns true if stub is pointed generally towards target's center of mass. Returns false otherwise. algorithm: get vector between CA and target center of mass, then CA-CB vector. Check alignment between the two. doesn't take into account hotspots at the end of the pose so might be a little off in CoM. But probably pretty OK

Typedef Documentation


Enumeration Type Documentation

Enumerator:
reject 
accept 
unchecked 

Function Documentation

core::scoring::constraints::ConstraintCOPs protocols::hotspot_hashing::remove_hotspot_constraints_from_pose ( core::pose::Pose pose)
core::Real protocols::hotspot_hashing::residue_sc_rmsd_no_super ( core::conformation::ResidueCOP  res1,
core::conformation::ResidueCOP  res2,
bool const  fxnal_group_only 
)

utility function to calculate per-residue sidechain rmsd without superposition

Iterates over all non-hydrogen sidechain atoms of two residues and returns their rmsd without superposition.

Referenced by protocols::hotspot_hashing::HotspotStubSet::cluster(), and protocols::hotspot_hashing::HotspotStubSet::colonyE().

core::Real protocols::hotspot_hashing::stub_tgt_angle ( core::pose::Pose const &  pose,
core::conformation::ResidueCOP  stub,
core::Size const  target_res 
)

utility function to make sure stub's Cbeta is not pointed away from the target. Returns true if stub is pointed generally towards target's center of mass. Returns false otherwise. algorithm: get vector between CA and target center of mass, then CA-CB vector. Check alignment between the two. doesn't take into account hotspots at the end of the pose so might be a little off in CoM. But probably pretty OK

utility function to make sure stub's Cbeta is not pointed away from the target.

References core::conformation::Residue::atom_index(), core::pose::Pose::residue(), core::conformation::symmetry::residue_center_of_mass(), core::pose::Pose::total_residue(), TR(), and core::conformation::Residue::xyz().

Referenced by protocols::hotspot_hashing::HotspotStubSet::fill().

basic::Tracer protocols::hotspot_hashing::TR ( "protocols.hotspot_hashing"  )
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines