pwtools.crys.pbc_wrap

pwtools.crys.pbc_wrap(obj, copy=True, **kwds)

Apply periodic boundary conditions to fractional coords.

Same as pbc_wrap_coords() but accepts a Structure or Trajectory instead of the array coords_frac. Returns an object with atoms (coords_frac and coords) wrapped into the cell.

Parameters:

• obj (Structure or Trajectory)

• copy (bool) – Return copy or in-place modified object.

• **kwds (keywords) – passed to pbc_wrap_coords()