iK:dZddlZddlmZGddeZdS)a.Set box dimensions --- :mod:`MDAnalysis.transformations.boxdimensions` ======================================================================= Set dimensions of the simulation box, either to a constant vector across all timesteps or to a specified vector at each frame. .. autoclass:: set_dimensions N)TransformationBasec*eZdZdZdfd ZdZxZS)set_dimensionsu Set simulation box dimensions. Timestep dimensions are modified in place. Examples -------- e.g. set simulation box dimensions to a vector containing unit cell dimensions [*a*, *b*, *c*, *alpha*, *beta*, *gamma*], lengths *a*, *b*, *c* are in the MDAnalysis length unit (Å), and angles are in degrees. The same dimensions will be used for every frame in the trajectory. .. code-block:: python dim = np.array([2, 2, 2, 90, 90, 90]) transform = mda.transformations.boxdimensions.set_dimensions(dim) u.trajectory.add_transformations(transform) Or e.g. set simulation box dimensions to a vector containing unit cell dimensions [*a*, *b*, *c*, *alpha*, *beta*, *gamma*] at the first frame, and [*2a*, *2b*, *2c*, *alpha*, *beta*, *gamma*] at the second frame. .. code-block:: python dim = np.array([ [2, 2, 2, 90, 90, 90], [4, 4, 4, 90, 90, 90], ]) transform = mda.transformations.boxdimensions.set_dimensions(dim) u.trajectory.add_transformations(transform) Parameters ---------- dimensions: iterable of floats or two-dimensional np.typing.NDArrayLike vector that contains unit cell lengths and angles. Expected shapes are (6, 0) or (1, 6) or (N, 6), where N is the number of frames in the trajectory. If shape is (6, 0) or (1, 6), the same dimensions will be used at every frame in the trajectory. Returns ------- :class:`~MDAnalysis.coordinates.timestep.Timestep` object .. versionchanged:: 2.7.0 Added the option to set varying box dimensions (i.e. an NPT trajectory). NTct||||_ tj|jtj|_n'#t $r|jd}t |wxYw |jdd|_dS#t $r|jd}t |wxYw)N) max_threadsparallelizablez2 cannot be converted into np.float32 numpy.ndarraya array does not have valid box dimension shape. Simulation box dimensions are given by an float array of shape (6, 0), (1, 6), or (N, 6) where N is the number of frames in the trajectory and the dimension vector(s) containing 3 lengths and 3 angles: [a, b, c, alpha, beta, gamma])super__init__ dimensionsnpasarrayfloat32 ValueErrorreshape)selfrrr errmsg __class__s r/srv/www/vhosts/g4struct/public_html/venv/lib/python3.11/site-packages/MDAnalysis/transformations/boxdimensions.pyr zset_dimensions.__init__Ys #N    % % j"*EEDOO % % %?+++ V$$ $  % %"o55b!<r(sn0$$$$$$ZZZZZ'ZZZZZr$