1# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- 2# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 3# 4# MDAnalysis --- https://www.mdanalysis.org 5# Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors 6# (see the file AUTHORS for the full list of names) 7# 8# Released under the GNU Public Licence, v2 or any higher version 9# 10# Please cite your use of MDAnalysis in published work: 11# 12# R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler, 13# D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein. 14# MDAnalysis: A Python package for the rapid analysis of molecular dynamics 15# simulations. In S. Benthall and S. Rostrup editors, Proceedings of the 15th 16# Python in Science Conference, pages 102-109, Austin, TX, 2016. SciPy. 17# 18# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein. 19# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. 20# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 21# 22from __future__ import absolute_import 23import MDAnalysis as mda 24import numpy as np 25 26from MDAnalysisTests.datafiles import waterPSF, waterDCD 27from MDAnalysis.analysis.lineardensity import LinearDensity 28from numpy.testing import assert_almost_equal 29 30 31def test_serial(): 32 universe = mda.Universe(waterPSF, waterDCD) 33 sel_string = 'all' 34 selection = universe.select_atoms(sel_string) 35 36 xpos = np.array([0., 0., 0., 0.0072334, 0.00473299, 0., 37 0., 0., 0., 0.]) 38 ld = LinearDensity(selection, binsize=5).run() 39 assert_almost_equal(xpos, ld.results['x']['pos']) 40