[chimerax-users] Set atom coordinates by command?

[Jeschke Gunnar]

Hi Eric,

thanks. No problem at all. 

I will eventually use the Python shell, but for the moment I am content with communicating via REST, which works just fine for visualization purposes. 
I justed wanted to know what I can and cannot implement in this interface.

Kind regards

Gunnar

---

It's about time: The Great Barrington Declaration

gbdeclaration.org

Prof. Dr. Gunnar Jeschke
ETH Zurich
Department of Chemistry and Applied Biosciences
Vladimir-Prelog-Weg 2
CH-8093 Zurich Switzerland

www.epr.ethz.ch
________________________________________
From: Eric Pettersen [pett at cgl.ucsf.edu]
Sent: Friday, October 23, 2020 5:56 PM
To: Jeschke  Gunnar
Cc: chimerax-users at cgl.ucsf.edu
Subject: Re: [chimerax-users] Set atom coordinates by command?

Hi Gunnar,
The setattr command can't do this.  It would not be too hard to add it to setattr, but it doesn't seem to be something anyone would commonly want to do, though I'm willing to listen to arguments otherwise.
This is pretty easy to do in ChimeraX's Python shell though (Tools→General→Shell).  The following code (typed/pasted) to the shell  would set all selected atoms' coordinates to 1,2,3:

from chimerax.atomic import selected_atoms as sel_atoms

for a in sel_atoms(session):
    a.coord = (1, 2, 3)

If you're not familiar with Python, indentation is significant, so that last line needs to be indented as shown.

--Eric

Eric Pettersen
UCSF Computer Graphics Lab

On Oct 23, 2020, at 12:52 AM, Jeschke Gunnar <gunnar.jeschke at phys.chem.ethz.ch<mailto:gunnar.jeschke at phys.chem.ethz.ch>> wrote:

Hi all,

is there a way to set atom coordinates by a command?

setattr spec atoms coord value

appears to accept only one double argument and sets x, y, and z to this number. Neither space-separated nor comma-separate lists of three values appear to work.

Kind regards

Gunnar

---

Prof. Dr. Gunnar Jeschke
ETH Zurich
Department of Chemistry and Applied Biosciences
Vladimir-Prelog-Weg 2
CH-8093 Zurich Switzerland

www.epr.ethz.ch<http://www.epr.ethz.ch>
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