esta.general.shift0
¶
method/function to shift atoms: - shift atoms in xyz file along a direction - shift atoms in xyz file to origin
centroid(array)
¶
find centroid of a set of points in array
shift_to_origin(filename)
¶
method/function to shift atoms: - shift atoms in xyz file to origin
Here more to do: calculate CM or centroid??? todo????? sk!!
shift(filename, xshift, yshift, zshift)
¶
method/function to shift atoms: - shift atoms in xyz file along a direction