mooonpy.molspace.atoms module

This module provides a class to organize atoms information

class mooonpy.molspace.atoms.Atoms(astyles, **kwargs)

Bases: dict

shift(sx=0, sy=0, sz=0)

wrap()

Wrap all coordinates so all atoms are inside the box, and indexes box image appropriately.

See also

box.get_transformation_matrix, box.pos2frac, box.frac2pos

..TODO::

This should work for triclinic, but is currently untested