1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234
|
# -*- 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 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
#
import pickle
import pytest
from numpy.testing import assert_equal
from MDAnalysis.lib.util import anyopen
from MDAnalysis.lib.picklable_file_io import (
BufferIOPicklable,
FileIOPicklable,
TextIOPicklable,
BZ2Picklable,
GzipPicklable,
pickle_open,
bz2_pickle_open,
gzip_pickle_open,
)
# gsd causes timeouts. Explicitly disable gsd tests. https://github.com/MDAnalysis/mdanalysis/issues/4209
#from MDAnalysis.coordinates.GSD import GSDPicklable, gsd_pickle_open, HAS_GSD
HAS_GSD=False
from MDAnalysis.coordinates.TRJ import (
NCDFPicklable,
)
from MDAnalysis.coordinates.chemfiles import check_chemfiles_version
if check_chemfiles_version():
from MDAnalysis.coordinates.chemfiles import ChemfilesPicklable
from MDAnalysis.coordinates.H5MD import HAS_H5PY
from MDAnalysis.coordinates.H5MD import H5PYPicklable
from MDAnalysis.tests.datafiles import (
PDB,
XYZ,
XYZ_bz2,
MMTF_gz,
GMS_ASYMOPT,
GSD,
NCDF,
TPR_xvf,
H5MD_xvf,
)
@pytest.fixture(
params=[
# filename mode
(PDB, "r"),
(PDB, "rt"),
(XYZ_bz2, "rt"),
(GMS_ASYMOPT, "rt"),
]
)
def f_text(request):
filename, mode = request.param
return anyopen(filename, mode)
def test_get_right_open_handler_text(f_text):
assert_equal(f_text.__class__, TextIOPicklable)
def test_iopickle_text(f_text):
f_text_pickled = pickle.loads(pickle.dumps(f_text))
assert_equal(f_text.readlines(), f_text_pickled.readlines())
def test_offset_text_same(f_text):
f_text.readline()
f_text_pickled = pickle.loads(pickle.dumps(f_text))
assert_equal(f_text_pickled.tell(), f_text.tell())
@pytest.fixture(
params=[
# filename mode ref_class
(PDB, "rb", BufferIOPicklable),
(XYZ_bz2, "rb", BZ2Picklable),
(MMTF_gz, "rb", GzipPicklable),
]
)
def f_byte(request):
filename, mode, ref_reader_class = request.param
return anyopen(filename, mode), ref_reader_class
def test_get_right_open_handler_byte(f_byte):
assert_equal(f_byte[0].__class__, f_byte[1])
def test_iopickle_byte(f_byte):
file = f_byte[0]
f_byte_pickled = pickle.loads(pickle.dumps(file))
assert_equal(file.readlines(), f_byte_pickled.readlines())
def test_offset_byte_to_tell(f_byte):
file = f_byte[0]
file.readline()
f_byte_pickled = pickle.loads(pickle.dumps(file))
assert_equal(f_byte_pickled.tell(), file.tell())
def test_context_manager_pickle():
with pickle_open(PDB) as file:
file_pickled = pickle.loads(pickle.dumps(file))
assert_equal(file.readlines(), file_pickled.readlines())
def test_fileio_pickle():
raw_io = FileIOPicklable(PDB)
raw_io_pickled = pickle.loads(pickle.dumps(raw_io))
assert_equal(raw_io.readlines(), raw_io_pickled.readlines())
@pytest.fixture(
params=[
# filename mode open_func open_class
("test.pdb", "w", pickle_open, FileIOPicklable),
("test.pdb", "x", pickle_open, FileIOPicklable),
("test.pdb", "a", pickle_open, FileIOPicklable),
("test.bz2", "w", bz2_pickle_open, BZ2Picklable),
("test.gz", "w", gzip_pickle_open, GzipPicklable),
]
)
def unpicklable_f(request):
filename, mode, open_func, open_class = request.param
return filename, mode, open_func, open_class
def test_unpicklable_open_mode(unpicklable_f, tmpdir):
filename, mode, open_func, open_class = unpicklable_f
with pytest.raises(ValueError, match=r"Only read mode"):
open_func(tmpdir.mkdir("pickle").join(filename), mode)
def test_pickle_with_write_mode(unpicklable_f, tmpdir):
filename, mode, open_func, open_class = unpicklable_f
f_open_by_class = open_class(tmpdir.mkdir("pickle").join(filename), mode)
with pytest.raises(RuntimeError, match=r"Can only pickle"):
f_pickled = pickle.loads(pickle.dumps(f_open_by_class))
@pytest.mark.skipif(not HAS_GSD, reason="gsd not installed")
def test_GSD_pickle():
gsd_io = gsd_pickle_open(GSD, mode="r")
gsd_io_pickled = pickle.loads(pickle.dumps(gsd_io))
assert_equal(
gsd_io[0].particles.position, gsd_io_pickled[0].particles.position
)
@pytest.mark.skipif(not HAS_GSD, reason="gsd not installed")
def test_GSD_with_write_mode(tmpdir):
with pytest.raises(ValueError, match=r"Only read mode"):
gsd_io = gsd_pickle_open(tmpdir.mkdir("gsd").join("t.gsd"), mode="w")
def test_NCDF_pickle():
ncdf_io = NCDFPicklable(NCDF, mmap=None)
ncdf_io_pickled = pickle.loads(pickle.dumps(ncdf_io))
assert_equal(
ncdf_io.variables["coordinates"][0],
ncdf_io_pickled.variables["coordinates"][0],
)
def test_NCDF_mmap_pickle():
ncdf_io = NCDFPicklable(NCDF, mmap=False)
ncdf_io_pickled = pickle.loads(pickle.dumps(ncdf_io))
assert_equal(ncdf_io_pickled.use_mmap, False)
@pytest.mark.skipif(
not check_chemfiles_version(), reason="Wrong version of chemfiles"
)
def test_Chemfiles_pickle():
chemfiles_io = ChemfilesPicklable(XYZ)
chemfiles_io_pickled = pickle.loads(pickle.dumps(chemfiles_io))
# frame has to be first saved to get the right position value.
# As opposed to `chemfiles_io.read().positions)
frame = chemfiles_io.read()
frame_pickled = chemfiles_io_pickled.read()
assert_equal(frame.positions[:], frame_pickled.positions[:])
@pytest.mark.skipif(
not check_chemfiles_version(), reason="Wrong version of chemfiles"
)
def test_Chemfiles_with_write_mode(tmpdir):
with pytest.raises(ValueError, match=r"Only read mode"):
chemfiles_io = ChemfilesPicklable(
tmpdir.mkdir("xyz").join("t.xyz"), mode="w"
)
@pytest.mark.skipif(not HAS_H5PY, reason="h5py not installed")
def test_H5MD_pickle():
h5md_io = H5PYPicklable(H5MD_xvf, "r")
h5md_io_pickled = pickle.loads(pickle.dumps(h5md_io))
assert_equal(
h5md_io["particles/trajectory/position/value"][0],
h5md_io_pickled["particles/trajectory/position/value"][0],
)
@pytest.mark.skipif(not HAS_H5PY, reason="h5py not installed")
def test_H5MD_pickle_with_driver():
h5md_io = H5PYPicklable(H5MD_xvf, "r", driver="core")
h5md_io_pickled = pickle.loads(pickle.dumps(h5md_io))
assert_equal(
h5md_io["particles/trajectory/position/value"][0],
h5md_io_pickled["particles/trajectory/position/value"][0],
)
|