RotamerRecovery.hh File Reference

Compare the rotamer recovery between a native protein and a list of other proteins. More...

#include <core/pack/dunbrack/DunbrackRotamer.fwd.hh>
#include <utility/vector1.hh>
#include <core/pose/Pose.fwd.hh>

Classes
class	protocols::pose_metric_calculators::RotamerRecovery

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::pose_metric_calculators

Detailed Description

Compare the rotamer recovery between a native protein and a list of other proteins.

This is an implementation taken from James Thompson. I am not even sure he knows I stole it from him. The main function that is called is the get_rotamer_recovery() function. You can pass this function a native pdb and a list of altered pdbs, or just 1 native and 1 alterd pdb. The rotamer recovery will be output to the screen. Output looks like:

total = 1

resi_idx nat_bb_bin pct_bb nat_rot1 pct_rot1 nat_rot2 pct_rot2 nat_rot3 pct_rot3 nat_rot4 pct_rot4 1 E 1.0000 1 1.0000 2 1.0000 1 1.0000 999 0.0000 2 B 1.0000 2 1.0000 1 1.0000 999 0.0000 999 0.0000 Where the # total is how many proteins compared. resi_idx = residue index nat_bb_bin = dssp naming for bb pct_bb = how many match the bb bins? nat_rot1 = chi 1 pct_rot1 = how many are correct If 999 appears, that means that the amino acid does not have that chi angle

Author

James Thompson (original author)

Steven Combs (moved it to protocols for general use)