Hi all,
Just wondering what the function morph_fit_chain does exactly? And what does
the radius parameter mean in this context? I could not find documentation nor
posts on the bb, so I apologize if this has been discussed previously. I am
guessing it does some sort of local deformation of the selected chain to match
the density, but is the radius kind of like a sliding window - does it step
along the chain and morph everything within a sphere of radius x?
Also, I am a beginner when it comes to python scripting - I have tried to write
a very basic script (below) to first rigid body fit and then morph each chain
of molecule 0. It works the first time in every session, but if I try to call
it subsequently it throws an error: ‘str’ object is not callable. This seems to
be related to the chain_ids(imol) function, but I’m puzzled as to why
chain_ids(0) works when I open the molecule initially, but not subsequently -
this is probably a very basic error due to my lack of understanding of python
scripting, but if someone more knowledgeable could shed some light on it I
would be most grateful.
import fitting
for chain_id in chain_ids(0):
rigid_body_refine_by_atom_selection(0, "//%s//"%(chain_id))
accept_regularizement()
morph_fit_chain(0, "%s"%(chain_id), 11)
Cheers,
Oliver.
