From 01e1e3990052ece1e23027f6b3cf1c1aadda5441 Mon Sep 17 00:00:00 2001 From: "pegerto.fernandez" Date: Sat, 18 Feb 2023 11:31:31 +0000 Subject: [PATCH] add basic test --- .../analysis/test_accesibility.py | 38 +++++++++++++++++++ 1 file changed, 38 insertions(+) create mode 100644 testsuite/MDAnalysisTests/analysis/test_accesibility.py diff --git a/testsuite/MDAnalysisTests/analysis/test_accesibility.py b/testsuite/MDAnalysisTests/analysis/test_accesibility.py new file mode 100644 index 00000000000..239deb60f3b --- /dev/null +++ b/testsuite/MDAnalysisTests/analysis/test_accesibility.py @@ -0,0 +1,38 @@ +# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- +# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 +# +# 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 GNU Public Licence, v2 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 +# +import pytest +import MDAnalysis as mda + +from MDAnalysisTests.datafiles import PSF, DCD +from MDAnalysis.analysis.accesibility import SASA + + +class TestSASA(object): + @pytest.fixture() + def universe(self): + return mda.Universe(PSF, DCD) + + def test_len_result_equal_natoms(self, universe): + sasa = SASA(universe.atoms) + atoms_accesible_area = sasa.atoms() + assert len(atoms_accesible_area) == len(universe.atoms)