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 23 24import MDAnalysis as mda 25import pytest 26 27from MDAnalysisTests.topology.base import ParserBase 28from MDAnalysisTests.datafiles import ( 29 XYZ, 30 XYZ_bz2, 31 XYZ_mini, 32) 33 34 35class XYZBase(ParserBase): 36 parser = mda.topology.XYZParser.XYZParser 37 expected_n_residues = 1 38 expected_n_segments = 1 39 expected_attrs = ['names'] 40 guessed_attrs = ['types', 'masses'] 41 42 43class TestXYZMini(XYZBase): 44 ref_filename = XYZ_mini 45 expected_n_atoms = 3 46 47 48class TestXYZParser(XYZBase): 49 expected_n_atoms = 1284 50 51 @pytest.fixture(params=[XYZ, XYZ_bz2]) 52 def filename(self, request): 53 return request.param 54