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35 """gmxapi data types and interfaces.
38 __all__ = ['ndarray', 'NDArray']
43 from gmxapi import exceptions
46 class NDArray(gmxapi.abc.NDArray):
47 """N-Dimensional array type.
50 def __init__(self, data=None):
55 if hasattr(data, 'result') or (
56 isinstance(data, collections.abc.Iterable) and any([hasattr(item, 'result') for item in data])):
57 raise exceptions.ValueError(
58 'Make a Future of type NDArray instead of NDArray of type Future, or call result() first.')
59 if isinstance(data, (str, bytes)):
71 self.dtype = type(data[0])
72 self.shape = (length,)
77 def __getitem__(self, i: int):
78 return self._values[i]
80 def __len__(self) -> int:
81 return len(self._values)
84 def ndarray(data=None, shape=None, dtype=None):
85 """Create an NDArray object from the provided iterable.
88 data: object supporting sequence, buffer, or Array Interface protocol
91 *shape* and *dtype* parameters
93 If ``data`` is provided, ``shape`` and ``dtype`` are optional. If ``data`` is not
94 provided, both ``shape`` and ``dtype`` are required.
96 If ``data`` is provided and shape is provided, ``data`` must be compatible with
97 or convertible to ``shape``. See Broadcast Rules in `datamodel` documentation.
99 If ``data`` is provided and ``dtype`` is not provided, data type is inferred
100 as the narrowest scalar type necessary to hold any element in ``data``.
101 ``dtype``, whether inferred or explicit, must be compatible with all elements
104 The returned object implements the gmxapi N-dimensional Array Interface.
109 if isinstance(data, NDArray):
111 # data is not None, but may still be an empty sequence.
119 array = NDArray(data)