structuretoolkit.analyse.distance.find_mic

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structuretoolkit.analyse.distance.find_mic#

structuretoolkit.analyse.distance.find_mic(structure: Atoms, v: ndarray, vectors: bool = True) → ndarray[source]#

Find vectors following minimum image convention (mic). In principle this function does the same as ase.geometry.find_mic

Parameters:

  • structure (ase.atoms.Atoms) – The structure object

  • v (numpy.ndarray/list) – 3d vector or a list/array of 3d vectors

  • vectors (bool) – Whether to return vectors (distances are returned if False)

Returns:

numpy.ndarray of the same shape as input with mic

Return type:

numpy.ndarray

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