wulfric.crystal.cure_negative

wulfric.crystal.cure_negative(atoms) → None

Shifts all atoms with the same vector in a way that all relative coordinates becomes non-negative.

Modifies given atoms dictionary.

Parameters:

atomsdict

Dictionary with atoms. Must have a "positions" with value of (N,3) array-like.

Examples

>>> import wulfric as wulf
>>> cell=[[2, 0, 0], [0, 2, 0], [0, 0, 2]]
>>> atoms = {"names" : ['Cr1', 'Cr2'], "positions" : [[-0.5, 0.5, 0.0], [0.1, 0.5, 0.0]] }
>>> wulf.crystal.cure_negative(atoms)
>>> for i in range(len(atoms["names"])):
...    print(atoms["names"][i], atoms["positions"][i])
...
Cr1 [0.  0.5 0. ]
Cr2 [0.6 0.5 0. ]