pos_array

mdtools.check.pos_array(pos_array, shape=None, dim=None, amin=None, amax=None, dtype=None)[source]

Check if the input array satisfies the conditions for a position array.

Arrays that contain positions (spatial coordinates) of particles must meet the following requirements:

Must be of an array_like type, i.e. a type that can be converted to a numpy.ndarray.

Must be of shape (3,) or (n, 3) or (k, n, 3), where n is the number of particles and k is the number of frames.

Parameters:

pos_array (array_like) – The array to check.
shape (tuple, optional) – The shape expected for pos_array. Default is None, which means that the shape of pos_array is not checked. If provided, the length of shape must be either one, two or three and the last element of shape must be 3.
dim ({None, 1, 2, 3}, optional) – The dimension expected for pos_array. Default is None, which means that the dimension of pos_array is not checked.
amin (scalar or array_like) – Minimum values that the elements of pos_array must not undermine. If amin and pos_array do not have the same shape, they must be broadcastable to a common shape.
amax (scalar or array_like) – Maximum values that the elements of pos_array must not exceed. If amax and pos_array do not have the same shape, they must be broadcastable to a common shape. amax must be greater than amin.
dtype (type, optional) – The data type expected for pos_array. The default is None, which means that the data type of pos_array is not checked.

Returns:

pos_array (numpy.ndarray) – The input array as numpy.ndarray.

Raises:

ValueError – If the last dimension of pos_array is not of shape (3,); The dimension of pos_array is neither one, two or three. Or if shape is not None and the length of shape is neither one, two or three; dim is not None and neither one, two or three. See mdtools.check.array() for further potentially raised exceptions.