On Feb 22, 2008, at 3:45 AM, Jean-Didier Maréchal wrote:

Hi Guys,

I'd like to superpose two inorganic complexes using two differently
"ordered" atom sets. My compound has quite similar substructures but I
am  sure at all what is the best "ordered" selection of atom pairs to
align. Therefore, I'd like to make a "extensive" search (with an
heuristic approach to define...) passing by the idle. I am unfortunately
missing something before getting to this point! 

Lets say that I just want to align the nitrogen atoms of the my two
structures. I have:

import chimera
import numpy
from chimera import match
from chimera import runCommand
runCommand("select #1@N=")
an1=chimera.selection.currentAtoms()
runCommand("select #0@N=)
an2=chimera.selection.currentAtoms()
chimera.match.matchAtoms(an1,an2)

And then it's when I am already stuck! 

the resulting prompt does not provide mistake an gives:
chimera.match.matchAtoms(an1,an2)
(<_chimera.Xform object at 0x9463ef8>, 0.034256915079603358)

But how this results can be send to the graphical window? I guess I have
to use the Xform object, but I can not clearly understand how to do
this.

Thanks for any help!

JD

Hi JD,
I'm not 100% certain what your goal is, but you could just run the match command directly:

from chimera import runCommand
runCommand("match #1@N= #0@N=")

If you need access to the RMSD of the match, you could call the underlying match() function:

from Midas import match
mobileAtoms, refAtoms, rmsd = match("#0@N=", "#1@N=")

which will also superimpose the structures.

--Eric

                        Eric Pettersen
                        UCSF Computer Graphics Lab
                        http://www.cgl.ucsf.edu