VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Feb 10 2006 - 13:26:44 CST

Hi,
  You could create an atom selection string from the list of serial numbers
you're interested in, and then use that string in the AtomSel() routine.
The issue is you need to generate the selection text string from your list
before feeding it into AtomSel(). I don't have a Python example of this
handy, but in Tcl you'd just do something like:
  set a { 60 2 3 5 }
  set seltext [format "serial %s" $a]
  set sel [atomselect top $seltext]
  $sel list
    1 2 4 59
  $sel get serial
    2 3 5 60

  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Feb 10, 2006 at 07:04:07PM +0000, ziemys_at_ecr6.ohio-state.edu wrote:
> HI !
>
> I got a list object, which contains records with atom serial numbers and related amino acid inforation to the atoms, in my script.
>
> Is there any way to use 'AtomSel' in scripts to make appropriate selection from may particular atoms from the list.
>
> Say we have list atom serial numbers in a list A = [n1,n2,n3]. I want to get selection liek that :
> sel1 = AtomSel('searial -> A[index],...)
>
> I tryed various ways , but get errors. Is any clue to to this proeblem ?
>
> Arturas
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
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Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078