[cctbxbb] Left to dry by iotbx_pdb_ext.input.construct_hierarchy()

Nathaniel Echols nechols at lbl.gov
Mon Mar 25 14:20:15 PDT 2013


On Mon, Mar 25, 2013 at 2:15 PM, James Stroud <xtald00d at gmail.com> wrote:
> This seems like it should qualify as a bug. If I have an instance of
> iotbx_pdb_ext.input and I create a hierarchy with construct_hierarchy(),
> then I must retain the reference to that hierarchy or apparently I can never
> get it back:
> ...
> Wouldn't better behavior just return the previously constructed hierarchy
> given that multiple hierarchies can't be made? If each atom apparently
> remembers to which atom_group it belongs (and presumably on up), then
> shouldn't it make sense that an iotbx_pdb_ext.input be able to remember it's
> own hierarchy and produce it upon demand?

Yes, and that is actually something we were planning to fix very soon.
 (In fact, Richard, since I'm about to start breaking the Phenix
installers anyway, this week would be a great time...)

-Nat


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