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Re: [lammps-users] Adding new attributes to atom_style(?)
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Re: [lammps-users] Adding new attributes to atom_style(?)


From: Quang Ha <quang.t.ha.20@...24...>
Date: Tue, 24 Oct 2017 10:50:29 -0400

Thanks Axel. I am trying to get my example to run. Here is my attempt to add a new property and set its value:

# Try adding a new property
fix             prop all property/atom d_cA
set             atom * d_cA 1.0
dump            test all custom 10 tmp.dump id x y z d_cA

But the output doesn't seem to be changed:

> less tmp.dump

ITEM: ATOMS id x y z d_cA 
442 0.00506017 0.00462825 0.0005 0 
664 0.0209455 0.0030418 0.0005 0 
545 0.0227331 0.00759905 0.0005 0 
549 0.0329678 0.00897803 0.0005 0 
2 0.0358786 0.00115459 0.0005 0 
643 0.0409961 0.00208396 0.0005 0 

...

Am I doing something wrong? I have a feeling it must be something pretty basic...

Quang

On 24 October 2017 at 06:51, Axel Kohlmeyer <akohlmey@...24...> wrote:
On Mon, Oct 23, 2017 at 11:39 PM, Quang Ha <quang.t.ha.20@...24...> wrote:
> Hi all,
>
> I am trying to add new attributes to the existing atom_style meso of the SPH
> package. Specifically, I want each atom to carry concentration of a specific
> substance (beside rho, e and cv). What would be the proper way around it?
> Here are the steps I believe I need to add
>
> 1. Add the new properties to atom_vec_meso.h
> 2. Add compute codes for the new attributes
> 3. Add new pair_style for the new attributes
>
> Is that all or am I missing something?

please have a look at fix property/atom. this allows you to add custom
properties (integer or floating point) to any atom style without
having to modify that style.
you can then get hold of that property via atom->find_custom() in your
custom pair style.

axel.

>
> Thanks,
> Quang
>
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--
Dr. Axel Kohlmeyer  akohlmey@...43...4...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.