biotite.structure.coord_to_fraction

biotite.structure.coord_to_fraction(coord, box)

Transform coordinates to fractions of box vectors.

Parameters

coordndarray, dtype=float, shape=(n,3) or shape=(m,n,3)

The coordinates for one or multiple models.

boxndarray, dtype=float, shape=(3,3) or shape=(m,3,3)

The box(es) for one or multiple models. When coord is given for multiple models, box must be given for multiple models as well.

Returns

fractionndarray, dtype=float, shape=(n,3) or shape=(m,n,3)

The fractions of the box vectors.

See also

fraction_to_coord

Examples

>>> box = np.array([[5,0,0], [0,5,0], [0,5,5]], dtype=float)
>>> coord = np.array(
...     [[1,1,1], [10,0,0], [0,0,10], [-5,2,1]],
...     dtype=float
... )
>>> print(coord)
[[ 1.  1.  1.]
 [10.  0.  0.]
 [ 0.  0. 10.]
 [-5.  2.  1.]]
>>> fractions = coord_to_fraction(coord, box)
>>> print(fractions)
[[ 0.2  0.0  0.2]
 [ 2.0  0.0  0.0]
 [ 0.0 -2.0  2.0]
 [-1.0  0.2  0.2]]