stko.PositionedAtom

class stko.PositionedAtom(atom, position)

Bases: object

A container for stk.Atom and a coordinate.

Parameters:

• atom (Atom) – The atom.

• position (tuple[float, ...]) – The position (x, y, z) of the atom in cartesian coordinates.

Methods

clone	Return a clone.
get_atom
get_atomic_number
get_charge
get_id
get_position
with_id	Get a clone but with a different id.

clone()

Return a clone.

Returns:

The clone. It has the same type as the original atom.

Return type:

Self

get_atom()

Return type:

Atom

get_atomic_number()

Return type:

int

get_charge()

Return type:

int

get_id()

Return type:

int

get_position()

Return type:

tuple[float, …]

with_id(id)

Get a clone but with a different id.

Returns:

A clone with a new id. Has the same type as the original atom.

Parameters:

id (int)

Return type:

Self