§ Ç ´i, ãó —dZdS)uû ========================= Test cases for MDAnalysis ========================= Test cases are stored in a separate packacge (:mod:`MDAnalysisTests`) that has to be installed separately from https://www.mdanalysis.org. For more details on the tests see https://github.com/MDAnalysis/mdanalysis/wiki/UnitTests . We are using the NumPy_ testing frame work; thus, numpy *must* be installed for the tests to run at all. Run all the tests with .. code-block:: bash pytest --pyargs MDAnalysisTests Data ==== The simulation data used in some tests are from [Beckstein2009]_ (``adk.psf``, ``adk_dims.dcd``) or unpublished simulations (O. Beckstein). adk_dims Trajectory of a macromolecular transition of the enzyme adenylate kinase between a closed and an open conformation. The simulation was run in Charmm_ c35a1. adk_oplsaa Ten frames from the first 1 ns of a equilibrium trajectory of AdK in water with Na+ counter ions. The OPLS/AA forcefield is used with the TIP4P water model. The simulation was run with Gromacs_ 4.0.2. .. [Beckstein2009] O. Beckstein, E.J. Denning, J.R. Perilla and T.B. Woolf, Zipping and Unzipping of Adenylate Kinase: Atomistic Insights into the Ensemble of Open ↔ Closed Transitions. J Mol Biol 394 (2009), 160–176, doi:10.1016/j.jmb.2009.09.009 Writing test cases ================== The unittests use the :mod:`pytest_` module. See the examples provided alongside the ``MDAnalysisTests`` module. The `SciPy testing guidelines`_ are also a good howto for writing test cases. .. _pytest: https://docs.pytest.org/en/latest/ .. _SciPy testing guidelines: http://projects.scipy.org/numpy/wiki/TestingGuidelines#id11 .. _Charmm: http://www.charmm.org .. _Gromacs: http://www.gromacs.org N)Ú__doc__©óúc/srv/www/vhosts/g4struct/public_html/venv/lib/python3.11/site-packages/MDAnalysis/tests/__init__.pyúrsðð2<ð<ð<ð<r