[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ESPResSo-users] Copy_particles and the right numeration

From: Axel Arnold
Subject: Re: [ESPResSo-users] Copy_particles and the right numeration
Date: Tue, 18 Feb 2014 23:53:47 +0100
User-agent: Mozilla/5.0 (Macintosh; Intel Mac OS X 10.9; rv:24.0) Gecko/20100101 Thunderbird/24.3.0

Hi Aleksei,

for technical reasons, I prefer copy_particles to use consecutive identities. Because the particle ids that you give the routine might very well not be consecutive, a simple "index + shift" would not work.

Now, if you add the parameter "-integer" to the lsort in copy_particles (scripts/auxiliary.tcl), then the particles are at least in order of increasing id. And in the special case you copy a single, consecutive range, the given ids will be consecutive as well, so that would give the behavior you desire.

For a general solution, I prefer to just return the mapping of the old ids to the new ones, which is the solution I put into the git. copy_particles then just returns a list of old-new pairs, which can be converted to an array, so that you can find the new identities simply by asking array(old id).

Best regards,

On 17.02.14 14:01, Aleksei Kabedev wrote:
Dear all,

I experience another problem with copy_particles procedure.
It seems to me, that if I copy a big structure with bonds between internal particles, the second molecule's particles won't have numbers "as originals + constant shift". Perhaps it happens when I copy set of particles once, then add some new particles, bond them and finally copy all the range once again. In all examples I experienced this problem, there were branched structures, where I mixed numbers, but they are not matches respectively anyway. I need numbers, for example, if there are few branches from one point and I have to know what are the id's of particles closest to the core particle and what are the id's of next level, so that I could use angle bonds after creating them. Here is a simple sample (sorry, it's not really good). As you can see, particles with different types should be at the same positions.


Kind regards,
Aleksei Kabedev

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

reply via email to

[Prev in Thread] Current Thread [Next in Thread]