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Re: [ESPResSo-users] Copying particles, what happens with the exclude da

From: Axel Arnold
Subject: Re: [ESPResSo-users] Copying particles, what happens with the exclude data?
Date: Sun, 01 Sep 2013 13:12:04 +0200
User-agent: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.8; rv:17.0) Gecko/20130801 Thunderbird/17.0.8

Hi Hender,

the command to read the exclusions is "part $p print exclusions", since there might be several ones. Also the "part $p" command prints the exclusions, among the rest. So for example:

% part 0 pos 0 0 0
% part 1 pos 1 0 0
% part 0 exclude 1
% part 0
0 pos 0.0 0.0 0.0 type 0 mass 1.0 q 0.0 v -0.0 -0.0 -0.0 f 0.0 0.0 0.0 exclude 1
% part 0 pr exclusions

The script copy_particles copied all particle properties, include the exclusions, exactly as they are. That is, they are not fixed up like bonds, although they probably should be. I added some code to the git repo for fixing up the exclusions as well. If you don't want to get started with git, you can just copy the attached auxiliary.tcl to the scripts folder, and run make.


On 30.08.13 17:59, Hender Lopez wrote:
Dear all,

I am using the copy_particles command to make copies of a molecule.
Now, my question is: when I copy the particles is the exclusion
property also copied? Another question: is there any way I can get the
exclusion information for a particle? part pid print exclude, doesn't



JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

Attachment: auxiliary.tcl
Description: Tcl script

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