save_dtrj

mdtools.file_handler.save_dtrj(fname, dtrj, rename=True)[source]

Save a discrete trajectory to file.

Save a discrete trajectory as numpy.ndarray to a compressed NumPy .npz archive.

Warning

Creating a gzip-compressed .npz archive does not work. However bzip2-, xz- and lzma-compressed archives can be created. Note that the created .npz archive is already compressed by numpy.savez_compressed(). Therefore, further compression is usually not reasonable.

Parameters:

  • fname (str or bytes or os.PathLike) – Name of the file to write to.

  • dtrj (array_like) – The discrete trajectory to save. Must meet the requirements given in mdtools.check.dtrj(). Note that the shape of dtrj is expanded to (1, f) if it is only of shape (f,).

  • rename (bool, optional) – If True and a file called fname already exists, rename it to 'fname.bak_timestamp'. See mdtools.file_handler.backup() for more details.

See also

numpy.savez_compressed()

Save one or multiple arrays in a compressed .npz archive

mdtools.file_handler.load_dtrj()

Load a discrete trajectory from file

Notes

This function simply checks whether dtrj is a suitable discrete trajectory and then saves it to file using numpy.savez_compressed(). Inside the created .npz archive, the discrete trajectory is stored in the file dtrj.npy.