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miscellaneous.rst

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Miscellaneous

Fingerprints of finite point sets

AMDs and PDDs also work for finite point sets. The functions :func:`.calculate.finite_AMD` and :func:`.calculate.finite_PDD` accept just a numpy array containing the points, returning the fingerprint of the finite point set. Unlike amd.AMD and amd.PDD no integer k is passed; instead the distances to all neighbours are found (number of columns = no of points - 1).

Simplex-wise distance distributions

As the name suggests

Inverse design

It is possible to reconstruct a periodic set up to isometry from its PDD if the periodic set satisfies certain conditions (a 'general position') and the PDD has enough columns. This is implemented via the functions :func:`.calculate.PDD_reconstructable`, which returns the PDD of a periodic set with enough columns, and :func:`.reconstruct.reconstruct` which returns the motif given the PDD and unit cell.