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# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*-
# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4
#
# MDAnalysis --- https://www.mdanalysis.org
# Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors
# (see the file AUTHORS for the full list of names)
#
# Released under the Lesser GNU Public Licence, v2.1 or any higher version
#
# Please cite your use of MDAnalysis in published work:
#
# R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler,
# D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein.
# MDAnalysis: A Python package for the rapid analysis of molecular dynamics
# simulations. In S. Benthall and S. Rostrup editors, Proceedings of the 15th
# Python in Science Conference, pages 102-109, Austin, TX, 2016. SciPy.
# doi: 10.25080/majora-629e541a-00e
#
# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein.
# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations.
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#
"""
Common functions for auxiliary reading --- :mod:`MDAnalysis.auxiliary.core`
===========================================================================
.. autofunction:: get_auxreader_for
.. autofunction:: auxreader
"""
from . import _AUXREADERS
from ..lib import util
def get_auxreader_for(auxdata=None, format=None):
"""Return the appropriate auxiliary reader class for *auxdata*/*format*.
If *format* is provided, will attempt to find an AuxReader corresponding
to that format. If *auxdata* is provided, the format will first be guessed.
Parameters
----------
auxdata
(Optional) The auxiliary data (e.g. filename of file containing
auxiliary data).
format
(Optional). Known format of *auxdata*.
Returns
-------
:class:`~MDAnalysis.auxiliary.base.AuxReader`
AuxReader class corresponding to the supplied/guessed format.
Raises
------
ValueError
If an AuxReader for the format (provided or guessed from *auxdata*)
cannot be found.
"""
if not auxdata and not format:
raise ValueError("Must provide either auxdata or format")
if format is None:
if isinstance(auxdata, str):
## assume it's a filename?
format = util.guess_format(auxdata)
else:
## TBA if add non-file-format readers
pass
format = format.upper()
try:
return _AUXREADERS[format]
except KeyError:
errmsg = f"Unknown auxiliary data format for auxdata: {auxdata}"
raise ValueError(errmsg) from None
else:
try:
return _AUXREADERS[format]
except KeyError:
errmsg = f"Unknown auxiliary data format {format}"
raise ValueError(errmsg) from None
def auxreader(auxdata, format=None, **kwargs):
"""Return an auxiliary reader instance for *auxdata*.
An appropriate reader class is first obtained using
:func:`get_auxreader_for`, and an auxiliary reader instance for *auxdata*
then created and returned.
Parameters
----------
auxdata
Auxiliary data (e.g. filename of file containing auxiliary data).
format
(Optional). The format of *auxdata*, if known.
**kwargs
Additional AuxReader options.
Returns
-------
:class:`~MDAnalysis.auxiliary.base.AuxReader` instance
Appropriate auxiliary reader instance for *auxdata*.
"""
reader = get_auxreader_for(auxdata, format=format)
return reader(auxdata, **kwargs)
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