[ase-users] Translate only atoms of a certain type

[Jens Jørgen Mortensen]

On 11/15/2017 03:59 PM, fabian via ase-users wrote:
> Dear all
>
> I  want to translate a molecule on my surface slab. At the moment i am 
> doing this "by Hand" in the CONTCAR file after a calculation is done.
>
> Is there a way to translated all the atoms of a certain type or over a 
> certain height threshold by for example half a lattice vector within ASE?
>
> I would be glad for any pointers in the right direction

Here is another way to do it:

     z0 = 14.5
     p = atoms.positions
     z = p[:, 2]
     p[z > z0] += atoms.cell[0] / 2

Jens Jørgen

>
>
> All the best
>
>
> fabian
>
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