[ase-users] Changing atom indices in an existing atoms object

[Ask Hjorth Larsen]

Hi Andrew,

2017-11-29 18:17 GMT+01:00 Andrew Rosen via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi ASE users,
>
> Given an existing atoms object, is there a way to swap the indices of
> certain atoms? Each atom in the atoms object has an index property, but
> changing it only changes the copy.

I think you cannot because Atoms (apparently) does not implement
__setitem__.  One could well implement it, and it would be logical to
have.

Meanwhile one would have to do something terrible like:

atoms2 = atoms[my_permutation_indices]
del atoms[:]
atoms += atoms2

Now the atoms object was changed in-place :)

Best regards
Ask

>
> Andrew
>
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