pele.mindist.TransformPolicy

class pele.mindist.TransformPolicy

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.

Methods

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

Attributes