[ase-users] swap atoms

[Tristan Maxson]

​I think a function like this is reasonable, but the following can be done
just as easily. I can put in a pull request for the next version of ASE
with something like this, we can work out details on naming on the request.​

Try something like this

atoms[i_a].position, atoms.position[i_b] = atoms.position[i_b],
atoms.position[i_a]

This could get pretty ugly looking in code very quickly though and a helper
function makes sense. Thank you for the suggestion.

Tristan Maxson
​

On Thu, Jul 27, 2017 at 10:42 PM, Oscar Xavier Guerrero via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hello,
>
> I am interested in swapping the positions of two atoms.
>
> This is what I'm doing right now:
>
> atoms = init_atoms.copy()
> atoms[i_a].position = init_atoms[i_b].get('position')
> atoms[i_b].position = init_atoms[i_a].get('position')
>
> Here i_a and i_b are the indices of the two atoms I want to swap. Should
> there be a function in the atoms object that mutates it or returns a copy?
> Something like:
>
> atoms.exchange(i_a, i_b)
> atoms.swap(i_a, i_b)
>
>
>
>
>
>
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