calc_image_distances

dislocation_tools.io.lammps_formats.calc_image_distances(img_chunk, periodic_boundary, box_size)

Calculate the lengths for wrapping or unwrapping atomic coordinates across periodic boundaries.

Parameters

• img_chunk (array-like) – image flags

• periodic_boundary (array-like) – element i = True if boundary periodic in i

• box_size (array-like) – simulation box size

Returns

image_distances – distance that must be subtracted from x, y, or z-coordinates to wrap them across the periodic boundaries. None if boundary is not periodic.

Return type

list

Notes

Triclinic boxes are not fully supported. In this case, only the non-inclinced direction can be periodic.

imgmax = 512 and img2bits = 20 only if Lammps has been compiled with LAMMPS_SMALLBIG