class pele.mindist.TransformPolicy[source]

interface for possible transformations on a set of coordinates

The transform policy tells minpermdist how to perform transformations, i.e. a translation, rotation and inversion on a specific set of coordinates. This class is necessary since in general a coordinate array does not carry any information on the type of coordinate, e.g. if it’s a site coordinate, atom coordinate or angle axis vector.

All transformation act in place, that means they change the current coordinates and do not make a copy.


can_invert() returns True or False if an inversion can be performed
invert(X) perform an inversion at the origin
permute(X, perm) returns the permuted coordinates
rotate(X, mx) apply rotation matrix mx for a rotation around the origin
translate(X, d) translate the coordinates

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