My way of achieving this is by defining the following unsqueezing() function to handle cases where this can be done automatically and giving a warning when the inputs could be ambiguous (e.g. when some source elements of the source shape may match multiple elements of the target shape):
def unsqueezing(
source_shape,
target_shape):
"""
Generate a broadcasting-compatible shape.
The resulting shape contains *singletons* (i.e. `1`) for non-matching dims.
Assumes all elements of the source shape are contained in the target shape
(excepts for singletons) in the correct order.
Warning! The generated shape may not be unique if some of the elements
from the source shape are present multiple timesin the target shape.
Args:
source_shape (Sequence): The source shape.
target_shape (Sequence): The target shape.
Returns:
shape (tuple): The broadcast-safe shape.
Raises:
ValueError: if elements of `source_shape` are not in `target_shape`.
Examples:
For non-repeating elements, `unsqueezing()` is always well-defined:
>>> unsqueezing((2, 3), (2, 3, 4))
(2, 3, 1)
>>> unsqueezing((3, 4), (2, 3, 4))
(1, 3, 4)
>>> unsqueezing((3, 5), (2, 3, 4, 5, 6))
(1, 3, 1, 5, 1)
>>> unsqueezing((1, 3, 5, 1), (2, 3, 4, 5, 6))
(1, 3, 1, 5, 1)
If there is nothing to unsqueeze, the `source_shape` is returned:
>>> unsqueezing((1, 3, 1, 5, 1), (2, 3, 4, 5, 6))
(1, 3, 1, 5, 1)
>>> unsqueezing((2, 3), (2, 3))
(2, 3)
If some elements in `source_shape` are repeating in `target_shape`,
a user warning will be issued:
>>> unsqueezing((2, 2), (2, 2, 2, 2, 2))
(2, 2, 1, 1, 1)
>>> unsqueezing((2, 2), (2, 3, 2, 2, 2))
(2, 1, 2, 1, 1)
If some elements of `source_shape` are not presente in `target_shape`,
an error is raised.
>>> unsqueezing((2, 3), (2, 2, 2, 2, 2))
Traceback (most recent call last):
...
ValueError: Target shape must contain all source shape elements\
(in correct order). (2, 3) -> (2, 2, 2, 2, 2)
>>> unsqueezing((5, 3), (2, 3, 4, 5, 6))
Traceback (most recent call last):
...
ValueError: Target shape must contain all source shape elements\
(in correct order). (5, 3) -> (2, 3, 4, 5, 6)
"""
shape = []
j = 0
for i, dim in enumerate(target_shape):
if j < len(source_shape):
shape.append(dim if dim == source_shape[j] else 1)
if i + 1 < len(target_shape) and dim == source_shape[j] \
and dim != 1 and dim in target_shape[i + 1:]:
text = ('Multiple positions (e.g. {} and {})'
' for source shape element {}.'.format(
i, target_shape[i + 1:].index(dim) + (i + 1), dim))
warnings.warn(text)
if dim == source_shape[j] or source_shape[j] == 1:
j += 1
else:
shape.append(1)
if j < len(source_shape):
raise ValueError(
'Target shape must contain all source shape elements'
' (in correct order). {} -> {}'.format(source_shape, target_shape))
return tuple(shape)
This can be used to define unsqueeze() as a more flexible inverse of np.squeeze() compared to np.expand_dims() which can only append one singleton at a time:
def unsqueeze(
arr,
axis=None,
shape=None,
reverse=False):
"""
Add singletons to the shape of an array to broadcast-match a given shape.
In some sense, this function implements the inverse of `numpy.squeeze()`.
Args:
arr (np.ndarray): The input array.
axis (int|Iterable|None): Axis or axes in which to operate.
If None, a valid set axis is generated from `shape` when this is
defined and the shape can be matched by `unsqueezing()`.
If int or Iterable, specified how singletons are added.
This depends on the value of `reverse`.
If `shape` is not None, the `axis` and `shape` parameters must be
consistent.
Values must be in the range [-(ndim+1), ndim+1]
At least one of `axis` and `shape` must be specified.
shape (int|Iterable|None): The target shape.
If None, no safety checks are performed.
If int, this is interpreted as the number of dimensions of the
output array.
If Iterable, the result must be broadcastable to an array with the
specified shape.
If `axis` is not None, the `axis` and `shape` parameters must be
consistent.
At least one of `axis` and `shape` must be specified.
reverse (bool): Interpret `axis` parameter as its complementary.
If True, the dims of the input array are placed at the positions
indicated by `axis`, and singletons are placed everywherelse and
the `axis` length must be equal to the number of dimensions of the
input array; the `shape` parameter cannot be `None`.
If False, the singletons are added at the position(s) specified by
`axis`.
If `axis` is None, `reverse` has no effect.
Returns:
arr (np.ndarray): The reshaped array.
Raises:
ValueError: if the `arr` shape cannot be reshaped correctly.
Examples:
Let's define some input array `arr`:
>>> arr = np.arange(2 * 3 * 4).reshape((2, 3, 4))
>>> arr.shape
(2, 3, 4)
A call to `unsqueeze()` can be reversed by `np.squeeze()`:
>>> arr_ = unsqueeze(arr, (0, 2, 4))
>>> arr_.shape
(1, 2, 1, 3, 1, 4)
>>> arr = np.squeeze(arr_, (0, 2, 4))
>>> arr.shape
(2, 3, 4)
The order of the axes does not matter:
>>> arr_ = unsqueeze(arr, (0, 4, 2))
>>> arr_.shape
(1, 2, 1, 3, 1, 4)
If `shape` is an int, `axis` must be consistent with it:
>>> arr_ = unsqueeze(arr, (0, 2, 4), 6)
>>> arr_.shape
(1, 2, 1, 3, 1, 4)
>>> arr_ = unsqueeze(arr, (0, 2, 4), 7)
Traceback (most recent call last):
...
ValueError: Incompatible `[0, 2, 4]` axis and `7` shape for array of\
shape (2, 3, 4)
It is possible to reverse the meaning to `axis` to add singletons
everywhere except where specified (but requires `shape` to be defined
and the length of `axis` must match the array dims):
>>> arr_ = unsqueeze(arr, (0, 2, 4), 10, True)
>>> arr_.shape
(2, 1, 3, 1, 4, 1, 1, 1, 1, 1)
>>> arr_ = unsqueeze(arr, (0, 2, 4), reverse=True)
Traceback (most recent call last):
...
ValueError: When `reverse` is True, `shape` cannot be None.
>>> arr_ = unsqueeze(arr, (0, 2), 10, True)
Traceback (most recent call last):
...
ValueError: When `reverse` is True, the length of axis (2) must match\
the num of dims of array (3).
Axes values must be valid:
>>> arr_ = unsqueeze(arr, 0)
>>> arr_.shape
(1, 2, 3, 4)
>>> arr_ = unsqueeze(arr, 3)
>>> arr_.shape
(2, 3, 4, 1)
>>> arr_ = unsqueeze(arr, -1)
>>> arr_.shape
(2, 3, 4, 1)
>>> arr_ = unsqueeze(arr, -4)
>>> arr_.shape
(1, 2, 3, 4)
>>> arr_ = unsqueeze(arr, 10)
Traceback (most recent call last):
...
ValueError: Axis (10,) out of range.
If `shape` is specified, `axis` can be omitted (USE WITH CARE!) or its
value is used for addiotional safety checks:
>>> arr_ = unsqueeze(arr, shape=(2, 3, 4, 5, 6))
>>> arr_.shape
(2, 3, 4, 1, 1)
>>> arr_ = unsqueeze(
... arr, (3, 6, 8), (2, 5, 3, 2, 7, 2, 3, 2, 4, 5, 6), True)
>>> arr_.shape
(1, 1, 1, 2, 1, 1, 3, 1, 4, 1, 1)
>>> arr_ = unsqueeze(
... arr, (3, 7, 8), (2, 5, 3, 2, 7, 2, 3, 2, 4, 5, 6), True)
Traceback (most recent call last):
...
ValueError: New shape [1, 1, 1, 2, 1, 1, 1, 3, 4, 1, 1] cannot be\
broadcasted to shape (2, 5, 3, 2, 7, 2, 3, 2, 4, 5, 6)
>>> arr = unsqueeze(arr, shape=(2, 5, 3, 7, 2, 4, 5, 6))
>>> arr.shape
(2, 1, 3, 1, 1, 4, 1, 1)
>>> arr = np.squeeze(arr)
>>> arr.shape
(2, 3, 4)
>>> arr = unsqueeze(arr, shape=(5, 3, 7, 2, 4, 5, 6))
Traceback (most recent call last):
...
ValueError: Target shape must contain all source shape elements\
(in correct order). (2, 3, 4) -> (5, 3, 7, 2, 4, 5, 6)
The behavior is consistent with other NumPy functions and the
`keepdims` mechanism:
>>> axis = (0, 2, 4)
>>> arr1 = np.arange(2 * 3 * 4 * 5 * 6).reshape((2, 3, 4, 5, 6))
>>> arr2 = np.sum(arr1, axis, keepdims=True)
>>> arr2.shape
(1, 3, 1, 5, 1)
>>> arr3 = np.sum(arr1, axis)
>>> arr3.shape
(3, 5)
>>> arr3 = unsqueeze(arr3, axis)
>>> arr3.shape
(1, 3, 1, 5, 1)
>>> np.all(arr2 == arr3)
True
"""
# calculate `new_shape`
if axis is None and shape is None:
raise ValueError(
'At least one of `axis` and `shape` parameters must be specified.')
elif axis is None and shape is not None:
new_shape = unsqueezing(arr.shape, shape)
elif axis is not None:
if isinstance(axis, int):
axis = (axis,)
# calculate the dim of the result
if shape is not None:
if isinstance(shape, int):
ndim = shape
else: # shape is a sequence
ndim = len(shape)
elif not reverse:
ndim = len(axis) + arr.ndim
else:
raise ValueError('When `reverse` is True, `shape` cannot be None.')
# check that axis is properly constructed
if any([ax < -ndim - 1 or ax > ndim + 1 for ax in axis]):
raise ValueError('Axis {} out of range.'.format(axis))
# normalize axis using `ndim`
axis = sorted([ax % ndim for ax in axis])
# manage reverse mode
if reverse:
if len(axis) == arr.ndim:
axis = [i for i in range(ndim) if i not in axis]
else:
raise ValueError(
'When `reverse` is True, the length of axis ({})'
' must match the num of dims of array ({}).'.format(
len(axis), arr.ndim))
elif len(axis) + arr.ndim != ndim:
raise ValueError(
'Incompatible `{}` axis and `{}` shape'
' for array of shape {}'.format(axis, shape, arr.shape))
# generate the new shape from axis, ndim and shape
new_shape = []
i, j = 0, 0
for l in range(ndim):
if i < len(axis) and l == axis[i] or j >= arr.ndim:
new_shape.append(1)
i += 1
else:
new_shape.append(arr.shape[j])
j += 1
# check that `new_shape` is consistent with `shape`
if shape is not None:
if isinstance(shape, int):
if len(new_shape) != ndim:
raise ValueError(
'Length of new shape {} does not match '
'expected length ({}).'.format(len(new_shape), ndim))
else:
if not all([new_dim == 1 or new_dim == dim
for new_dim, dim in zip(new_shape, shape)]):
raise ValueError(
'New shape {} cannot be broadcasted to shape {}'.format(
new_shape, shape))
return arr.reshape(new_shape)
Using these, one can write:
import numpy as np
arr1 = np.arange(2 * 3 * 4 * 5 * 6).reshape((2, 3, 4, 5, 6))
arr2 = np.arange(3 * 5).reshape((3, 5))
arr3 = unsqueeze(arr2, (0, 2, 4))
arr1 + arr3
# now this works because it has the correct shape
arr3 = unsqueeze(arr2, shape=arr1.shape)
arr1 + arr3
# this also works because the shape can be expanded unambiguously
So dynamic broadcast can now happen, and this is consistent with the behavior of keepdims:
import numpy as np
axis = (0, 2, 4)
arr1 = np.arange(2 * 3 * 4 * 5 * 6).reshape((2, 3, 4, 5, 6))
arr2 = np.sum(arr1, axis, keepdims=True)
arr3 = np.sum(arr1, axis)
arr3 = unsqueeze(arr3, axis)
np.all(arr2 == arr3)
# : True
Effectively, this extends np.expand_dims() to handle more complex scenarios.
Improvements over this code are obviously more than welcome.
