Re: [ESPResSo-users] particle does not exist

On Fri, Jun 20, 2014 at 2:31 AM, Axel Arnold <address@hidden> wrote:

Hi!

Take a look at the section on bonded interactions in the User's guide, where you find both harmonic and angle bonds. Size of the spheres doesn't play any role.

Axel

On 19.06.14 12:34, Rakesh Kumar Verma wrote:
How to create Bond-angle interaction between the spheres of different sizes.

I mean I want to attach three small balls on a big sphere in form of patch.

something of this kind as shown in figure
On Wed, Jun 18, 2014 at 7:46 PM, Xikai Jiang <address@hidden> wrote:
Dr. Arnold:

Thank you for your hints. That's a beautiful snippet.

Xikai

Am Jun 18, 2014 um 3:27 schrieb "Axel Arnold" <address@hidden>:
On 06/18/2014 05:06 AM, Xikai Jiang wrote:

When I retrieve the deleted particle position, Espresso will return a value of "na", to

find which atom is deleted, I find that one way is to compare it with a number such as:

if { [part $id print pos] >=100 } {

puts "it's deleted particle"

}

You could also just ask for the type of the particle, that works with any property. However, there is a second possibility which avoids the overhead of an extra "part print". Tcl can catch errors, so you can just delete the particles like this:

if {[catch {part $id delete}]} {
puts "it's deleted particle"
} {
puts "just deleted particle $id"
}

Using this snippet, you get the message if the particle doesn't exist, but if it did, it immediately gets deleted.

Best,
Axel

> Subject: Re: [ESPResSo-users] particle does not exist
> From: address@hidden
> Date: Tue, 17 Jun 2014 19:00:49 +0200
> CC: address@hidden
> To: address@hidden
>
> Dear Xikai,
> please check the content of confout for particle 4633. There must be a section like
> Are you sure that there is something like { particle 4633 pos 1 2 3 } in there?
> Just after reading the configuration you should then be able to e.g. print its position,
> puts [ part 4633 print pos ]
> and also to delete it. It is very likely that this is a simple error in your particle indexing or something similar.
> Cheers and good luck
> Stefan
>
> On Jun 17, 2014, at 6:54 PM, Xikai Jiang <address@hidden> wrote:
>
> > Dear all:
> >
> > I've got a question about deleting particles from a simulation continued
> > from previous one.
> >
> > In the older simulation, I wrote blockfiles to store particle information such as pid,
> > positions, velocities.
> >
> > When the old simulation finished, I continued to run it by reading saved blockfiles by
> > the following command:
> >
> > set last [open "confout" "r"]
> > while { [ blockfile $last read auto] != "eof" } { }
> > close $last
> >
> > The simulation can continue running without problem, however, when I attempt to
> > delete a particle, it said "particle 4633 does not exist and cannot be removed".
> > I'm sure that particle 4633 exists in the saved configuration file.
> >
> > Does anyone encounter this problem before?
> >
> > Thanks for your time!
> >
> > XIkai
>

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

From:	Rakesh Kumar Verma
Subject:	Re: [ESPResSo-users] particle does not exist
Date:	Thu, 26 Jun 2014 16:54:13 +0530