"""
Manipulating TensorMap dimensions
=================================
Functions for manipulating dimensions of an :py:class:`metatensor.TensorMap` (i.e.
changing the columns of the :py:class:`metatensor.Labels` within).
.. autofunction:: metatensor.append_dimension
.. autofunction:: metatensor.insert_dimension
.. autofunction:: metatensor.permute_dimensions
.. autofunction:: metatensor.remove_dimension
.. autofunction:: metatensor.rename_dimension
"""
from typing import List, Union
from . import _dispatch
from ._backend import Array, TensorBlock, TensorMap, torch_jit_script
def _check_axis(axis: str):
if axis not in ["keys", "samples", "properties"]:
raise ValueError(
f"'{axis}' is not a valid axis. Choose from 'keys', 'samples' or "
"'properties'."
)
[docs]
@torch_jit_script
def insert_dimension(
tensor: TensorMap,
axis: str,
index: int,
name: str,
values: Union[Array, int],
) -> TensorMap:
"""Insert a :py:class:`metatensor.Labels` dimension along the given axis before the
given index.
For ``axis=="samples"`` a new dimension is `not` appended to gradients.
:param tensor: the input :py:class:`TensorMap`.
:param axis: axis for which the ``name`` should be inserted. Allowed are ``"keys"``,
``"properties"`` or ``"samples"``.
:param index: index before the new dimension is inserted.
:param name: the name to be inserted
:param values: values to be inserted. This can be an array (``np.array`` or
``torch.Tensor`` according to whether ``metatensor`` or ``metatensor.torch`` is
being used); or an integer. In the latter case, the new dimension will have the
given integer value for all entries in the labels
:raises ValueError: if ``axis`` is a not valid value
:return: a new :py:class:`metatensor.TensorMap` with inserted labels dimension.
Examples
--------
>>> import numpy as np
>>> import metatensor
>>> values = np.array([[1, 2], [3, 4]])
>>> block = metatensor.block_from_array(values)
>>> keys = metatensor.Labels(["foo"], np.array([[0]]))
>>> tensor = metatensor.TensorMap(keys=keys, blocks=[block])
>>> tensor
TensorMap with 1 blocks
keys: foo
0
>>> metatensor.insert_dimension(
... tensor,
... axis="keys",
... index=0,
... name="bar",
... values=np.array([1]),
... )
TensorMap with 1 blocks
keys: bar foo
1 0
"""
_check_axis(axis)
keys = tensor.keys
if isinstance(values, int):
values = _dispatch.int_array_like([values], keys.values)
label_values = values
values_was_int = True
else:
label_values = values
values_was_int = False
if axis == "keys":
if values_was_int:
label_values = _dispatch.concatenate([values] * len(keys), axis=0)
keys = keys.insert(index=index, name=name, values=label_values)
blocks: List[TensorBlock] = []
for block in tensor.blocks():
samples = block.samples
properties = block.properties
if axis == "samples":
if values_was_int:
label_values = _dispatch.concatenate([values] * len(samples), axis=0)
samples = samples.insert(index=index, name=name, values=label_values)
elif axis == "properties":
if values_was_int:
label_values = _dispatch.concatenate([values] * len(properties), axis=0)
properties = properties.insert(index=index, name=name, values=label_values)
new_block = TensorBlock(
values=block.values,
samples=samples,
components=block.components,
properties=properties,
)
for parameter, gradient in block.gradients():
new_block.add_gradient(
parameter=parameter,
gradient=TensorBlock(
values=gradient.values,
samples=gradient.samples,
components=gradient.components,
properties=properties,
),
)
blocks.append(new_block)
return TensorMap(keys=keys, blocks=blocks)
[docs]
@torch_jit_script
def append_dimension(
tensor: TensorMap,
axis: str,
name: str,
values: Union[Array, int],
) -> TensorMap:
"""Append a :py:class:`metatensor.Labels` dimension along the given axis.
For ``axis=="samples"`` the new dimension is `not` appended to gradients.
:param tensor: the input :py:class:`TensorMap`.
:param axis: axis for which the ``name`` should be appended. Allowed are ``"keys"``,
``"properties"`` or ``"samples"``.
:param name: name of the dimension be appended
:param values: values of the dimension to be appended (``np.array`` or
``torch.Tensor`` according to whether ``metatensor`` or ``metatensor.torch`` is
being used); or an integer. In the latter case, the new dimension will have the
given integer value for all entries in the labels
:raises ValueError: if ``axis`` is a not valid value
:return: a new :py:class:`metatensor.TensorMap` with appended labels dimension.
Examples
--------
>>> import numpy as np
>>> import metatensor
>>> values = np.array([[1, 2], [3, 4]])
>>> block = metatensor.block_from_array(values)
>>> keys = metatensor.Labels(["foo"], np.array([[0]]))
>>> tensor = metatensor.TensorMap(keys=keys, blocks=[block])
>>> tensor
TensorMap with 1 blocks
keys: foo
0
>>> metatensor.append_dimension(
... tensor,
... axis="keys",
... name="bar",
... values=np.array([1]),
... )
TensorMap with 1 blocks
keys: foo bar
0 1
"""
if axis == "keys":
index = len(tensor.keys.names)
return insert_dimension(tensor, axis, index, name, values)
elif axis == "samples":
index = len(tensor.sample_names)
return insert_dimension(tensor, axis, index, name, values)
elif axis == "properties":
index = len(tensor.property_names)
return insert_dimension(tensor, axis, index, name, values)
else:
raise ValueError(
f"'{axis}' is not a valid axis. Choose from 'keys', 'samples' or "
"'properties'."
)
[docs]
@torch_jit_script
def permute_dimensions(
tensor: TensorMap, axis: str, dimensions_indexes: List[int]
) -> TensorMap:
"""Permute dimensions of a :py:class:`Labels` of the given axis according to a
:py:class:`list` of indexes.
Values of ``dimensions_indexes`` have to be same as the indexes of
:py:class:`Labels` but can be in a different order.
For ``axis=="samples"`` gradients samples dimensions are not permuted.
:param tensor: the input :py:class:`TensorMap`.
:param axis: axis for which the ``name`` should be inserted. Allowed are ``"keys"``,
``"properties"`` or ``"samples"``.
:param dimensions_indexes: desired ordering of the dimensions
:raises ValueError: if ``axis`` is a not valid value
:return: a new :py:class:`metatensor.TensorMap` with the labels dimension permuted
Examples
--------
>>> import numpy as np
>>> import metatensor
>>> values = np.array([[1, 2], [3, 4]])
>>> block = metatensor.block_from_array(values)
>>> keys = metatensor.Labels(["foo", "bar", "baz"], np.array([[42, 10, 3]]))
>>> tensor = metatensor.TensorMap(keys=keys, blocks=[block])
>>> tensor
TensorMap with 1 blocks
keys: foo bar baz
42 10 3
Move the last (second) dimension to the first position.
>>> metatensor.permute_dimensions(tensor, axis="keys", dimensions_indexes=[2, 0, 1])
TensorMap with 1 blocks
keys: baz foo bar
3 42 10
"""
_check_axis(axis)
keys = tensor.keys
if axis == "keys":
keys = keys.permute(dimensions_indexes=dimensions_indexes)
blocks: List[TensorBlock] = []
for block in tensor.blocks():
samples = block.samples
properties = block.properties
if axis == "samples":
samples = samples.permute(dimensions_indexes=dimensions_indexes)
elif axis == "properties":
properties = properties.permute(dimensions_indexes=dimensions_indexes)
new_block = TensorBlock(
values=block.values,
samples=samples,
components=block.components,
properties=properties,
)
for parameter, gradient in block.gradients():
new_block.add_gradient(
parameter=parameter,
gradient=TensorBlock(
values=gradient.values,
samples=gradient.samples,
components=gradient.components,
properties=properties,
),
)
blocks.append(new_block)
return TensorMap(keys=keys, blocks=blocks)
[docs]
@torch_jit_script
def remove_dimension(tensor: TensorMap, axis: str, name: str) -> TensorMap:
"""Remove a :py:class:`metatensor.Labels` dimension along the given axis.
Removal can only be performed if the resulting :py:class:`metatensor.Labels`
instance will be unique.
For ``axis=="samples"`` the dimension is not removed from gradients.
:param tensor: the input :py:class:`TensorMap`.
:param axis: axis for which ``name`` should be removed. Allowed are ``"keys"``,
``"properties"`` or ``"samples"``.
:param name: the :py:class:`metatensor.Labels` name to be removed
:raises ValueError: if ``axis`` is a not valid value
:raises ValueError: if the only dimension should be removed
:raises ValueError: if name is not part of the axis
:return: a new :py:class:`metatensor.TensorMap` with removed labels dimension.
Examples
--------
>>> import numpy as np
>>> import metatensor
>>> values = np.array([[1, 2], [3, 4]])
>>> block = metatensor.block_from_array(values)
>>> keys = metatensor.Labels(["key", "extra"], np.array([[0, 0]]))
>>> tensor = metatensor.TensorMap(keys=keys, blocks=[block])
>>> tensor
TensorMap with 1 blocks
keys: key extra
0 0
>>> metatensor.remove_dimension(tensor, axis="keys", name="extra")
TensorMap with 1 blocks
keys: key
0
Removing a dimension can only be performed if the resulting :py:class:`Labels` will
contain unique entries.
>>> from metatensor import MetatensorError
>>> block = metatensor.block_from_array(values)
>>> keys = metatensor.Labels(["key", "extra"], np.array([[0, 0], [0, 1]]))
>>> tensor = metatensor.TensorMap(keys=keys, blocks=[block.copy(), block.copy()])
>>> tensor
TensorMap with 2 blocks
keys: key extra
0 0
0 1
>>> try:
... metatensor.remove_dimension(tensor, axis="keys", name="extra")
... except MetatensorError as e:
... print(e)
...
invalid parameter: can not have the same label value multiple time: [0] is already present at position 0
""" # noqa E501
_check_axis(axis)
keys = tensor.keys
if axis == "keys":
keys = keys.remove(name=name)
blocks: List[TensorBlock] = []
for block in tensor.blocks():
samples = block.samples
properties = block.properties
if axis == "samples":
samples = samples.remove(name)
elif axis == "properties":
properties = properties.remove(name)
new_block = TensorBlock(
values=block.values,
samples=samples,
components=block.components,
properties=properties,
)
for parameter, gradient in block.gradients():
new_block.add_gradient(
parameter=parameter,
gradient=TensorBlock(
values=gradient.values,
samples=gradient.samples,
components=gradient.components,
properties=properties,
),
)
blocks.append(new_block)
return TensorMap(keys=keys, blocks=blocks)
[docs]
@torch_jit_script
def rename_dimension(tensor: TensorMap, axis: str, old: str, new: str) -> TensorMap:
"""Rename a :py:class:`metatensor.Labels` dimension name for a given axis.
:param tensor: the input :py:class:`TensorMap`.
:param axis: axis for which the names should be appended. Allowed are ``"keys"``,
``"properties"`` or ``"samples"``.
:param old: name to be replaced
:param new: name after the replacement
:raises ValueError: if ``axis`` is a not valid value
:return: a `new` :py:class:`metatensor.TensorMap` with renamed labels dimension.
Examples
--------
>>> import numpy as np
>>> import metatensor
>>> values = np.array([[1, 2], [3, 4]])
>>> block = metatensor.block_from_array(values)
>>> keys = metatensor.Labels(["foo"], np.array([[0]]))
>>> tensor = metatensor.TensorMap(keys=keys, blocks=[block])
>>> tensor
TensorMap with 1 blocks
keys: foo
0
>>> metatensor.rename_dimension(tensor, axis="keys", old="foo", new="bar")
TensorMap with 1 blocks
keys: bar
0
"""
_check_axis(axis)
keys = tensor.keys
if axis == "keys":
keys = keys.rename(old, new)
blocks: List[TensorBlock] = []
for block in tensor.blocks():
samples = block.samples
properties = block.properties
if axis == "samples":
samples = samples.rename(old, new)
elif axis == "properties":
properties = properties.rename(old, new)
new_block = TensorBlock(
values=block.values,
samples=samples,
components=block.components,
properties=properties,
)
for parameter, gradient in block.gradients():
gradient_samples = gradient.samples
if axis == "samples" and old in gradient_samples.names:
gradient_samples = gradient_samples.rename(old, new)
new_block.add_gradient(
parameter=parameter,
gradient=TensorBlock(
values=gradient.values,
samples=gradient_samples,
components=gradient.components,
properties=properties,
),
)
blocks.append(new_block)
return TensorMap(keys=keys, blocks=blocks)