While scripting up a keybinding to toggle fixed atoms (via
mark_atom_as_fixed()), I discovered that closest_atom (and also active_residue)
does not actually return the closest atom for an amino acid, but actually the
CA. This seems to be semi-hard coded in the definition in
molecule-class-info.cc. That function actually takes a bool ca_check_flag
parameter, but the python and scheme wrappers just set the flag to True.
// Now, does this at belong to a residue that has a CA? If
// it does, reset at_best to be the CA of the residue, but
// keep dist_best as it was, of course.
Was this a "recent" change? I used to have a keybinding for deleting
individual atoms, and would use it for deleting amide hydrogens while adding
alternate conformations. (Necessary because of how phenix.refine handles
alt-confs). I'm using the fink installation on OS X, and recently updated it
for the first time in possibly months. Version 0.7.1-pre Revision 4549.
Is there another way to do this, or some work around? I suppose I could call
residue_info and compare all the atom coordinates to rotation_centre().
Thanks,
Alexander D. Scouras
Postdoctoral Fellow
Alber Lab
University of California, Berkeley
