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"""Test for MDAnalysis trajectory reader expectations
"""
import importlib
import pickle
import sys
from types import ModuleType
from weakref import ref
import pytest
import numpy as np
from numpy.testing import (
assert_allclose,
assert_almost_equal,
assert_array_almost_equal,
assert_equal,
)
import MDAnalysis as mda
from MDAnalysis.coordinates.IMD import (
HAS_IMDCLIENT,
MIN_IMDCLIENT_VERSION,
IMDReader,
)
from MDAnalysis.transformations import translate
if HAS_IMDCLIENT:
import imdclient
from imdclient.tests.server import InThreadIMDServer
from imdclient.tests.utils import (
create_default_imdsinfo_v3,
get_free_port,
)
from MDAnalysisTests.coordinates.base import (
assert_timestep_almost_equal,
BaseReference,
MultiframeReaderTest,
)
from MDAnalysisTests.datafiles import (
COORDINATES_H5MD,
COORDINATES_TOPOLOGY,
COORDINATES_TRR,
)
class IMDModuleStateManager:
"""Context manager to completely backup and restore imdclient/IMD module state.
We need a custom manager because IMD changes its own state (HAS_IMDCLIENT) when it is imported
and we are going to manipulate the state of the imdclient module that IMD sees.
"""
def __init__(self):
self.original_modules = None
self.imd_was_imported = False
def __enter__(self):
# Backup sys.modules
self.original_modules = sys.modules.copy()
# Check if IMD module was already imported
self.imd_was_imported = "MDAnalysis.coordinates.IMD" in sys.modules
return self
def __exit__(self, exc_type, exc_val, exc_tb):
# Restore sys.modules completely first
sys.modules.clear()
sys.modules.update(self.original_modules)
# If IMD module was originally imported, force a fresh reload to restore original state
# This ensures that HAS_IMDCLIENT and other globals are recalculated with the real imdclient
if self.imd_was_imported:
# Remove the potentially corrupted IMD module
sys.modules.pop("MDAnalysis.coordinates.IMD", None)
# Fresh import will re-evaluate all globals
import MDAnalysis.coordinates.IMD
class TestImport:
"""Test imdclient import behavior and HAS_IMDCLIENT flag."""
def _setup_mock_imdclient(self, monkeypatch, version):
"""Helper method to set up mock imdclient with specified version."""
# Remove IMD and imdclient modules to force fresh import
monkeypatch.delitem(
sys.modules, "MDAnalysis.coordinates.IMD", raising=False
)
monkeypatch.delitem(sys.modules, "imdclient", raising=False)
module_name = "imdclient"
mocked_module = ModuleType(module_name)
IMDClient_module = ModuleType(f"{module_name}.IMDClient")
class MockIMDClient:
pass
IMDClient_module.IMDClient = MockIMDClient
mocked_module.IMDClient = IMDClient_module
mocked_module.__version__ = version
utils_module = ModuleType(f"{module_name}.utils")
utils_module.parse_host_port = lambda x: ("localhost", 12345)
mocked_module.utils = utils_module
monkeypatch.setitem(sys.modules, module_name, mocked_module)
monkeypatch.setitem(
sys.modules, f"{module_name}.IMDClient", IMDClient_module
)
monkeypatch.setitem(sys.modules, f"{module_name}.utils", utils_module)
return mocked_module
def test_has_minversion(self, monkeypatch):
"""Test that HAS_IMDCLIENT is True when imdclient >= MIN_IMDCLIENT_VERSION."""
with IMDModuleStateManager():
self._setup_mock_imdclient(monkeypatch, str(MIN_IMDCLIENT_VERSION))
# Import and check HAS_IMDCLIENT with compatible version
import MDAnalysis.coordinates.IMD
from MDAnalysis.coordinates.IMD import HAS_IMDCLIENT
assert (
HAS_IMDCLIENT
), f"HAS_IMDCLIENT should be True with version {MIN_IMDCLIENT_VERSION}"
def test_no_minversion(self, monkeypatch):
"""Test that HAS_IMDCLIENT is False when imdclient version is too old."""
with IMDModuleStateManager():
self._setup_mock_imdclient(monkeypatch, "0.0.0")
# Import and check HAS_IMDCLIENT with incompatible version
import MDAnalysis.coordinates.IMD
from MDAnalysis.coordinates.IMD import HAS_IMDCLIENT
assert (
not HAS_IMDCLIENT
), "HAS_IMDCLIENT should be False with version 0.0.0"
def test_missing_ImportError(self, monkeypatch):
"""Test that IMDReader raises ImportError when HAS_IMDCLIENT=False."""
with IMDModuleStateManager():
self._setup_mock_imdclient(monkeypatch, "0.0.0")
# Import with incompatible version (HAS_IMDCLIENT=False)
import MDAnalysis.coordinates.IMD
from MDAnalysis.coordinates.IMD import IMDReader
# IMDReader should raise ImportError when HAS_IMDCLIENT=False
with pytest.raises(
ImportError, match="IMDReader requires the imdclient"
):
IMDReader("imd://localhost:12345", n_atoms=5)
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
class IMDReference(BaseReference):
def __init__(self):
super(IMDReference, self).__init__()
# Serve TRR traj data via the server
traj = mda.coordinates.TRR.TRRReader(COORDINATES_TRR)
self.server = InThreadIMDServer(traj)
self.server.set_imdsessioninfo(create_default_imdsinfo_v3())
self.n_atoms = traj.n_atoms
self.prec = 3
self.trajectory = "imd://localhost"
self.topology = COORDINATES_TOPOLOGY
self.changing_dimensions = True
self.reader = IMDReader
self.first_frame.velocities = self.first_frame.positions / 10
self.first_frame.forces = self.first_frame.positions / 100
self.second_frame.velocities = self.second_frame.positions / 10
self.second_frame.forces = self.second_frame.positions / 100
self.last_frame.velocities = self.last_frame.positions / 10
self.last_frame.forces = self.last_frame.positions / 100
self.jump_to_frame.velocities = self.jump_to_frame.positions / 10
self.jump_to_frame.forces = self.jump_to_frame.positions / 100
def iter_ts(self, i):
ts = self.first_frame.copy()
ts.positions = 2**i * self.first_frame.positions
ts.velocities = ts.positions / 10
ts.forces = ts.positions / 100
ts.time = i
ts.frame = i
return ts
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
class TestIMDReaderBaseAPI(MultiframeReaderTest):
@pytest.fixture(scope="function")
def ref(self):
"""Not a static method like in base class- need new server for each test"""
reference = IMDReference()
yield reference
reference.server.cleanup()
@staticmethod
@pytest.fixture()
def reader(ref):
# This will start the test IMD Server, waiting for a connection
# to then send handshake & first frame
ref.server.handshake_sequence("localhost")
# This will connect to the test IMD Server and read the first frame
reader = ref.reader(
f"{ref.trajectory}:{ref.server.port}",
n_atoms=ref.n_atoms,
buffer_size=1 * 1024 * 1024,
)
# Send the rest of the frames- small enough to all fit in socket itself
ref.server.send_frames(1, 5)
reader.add_auxiliary(
"lowf",
ref.aux_lowf,
dt=ref.aux_lowf_dt,
initial_time=0,
time_selector=None,
)
reader.add_auxiliary(
"highf",
ref.aux_highf,
dt=ref.aux_highf_dt,
initial_time=0,
time_selector=None,
)
yield reader
reader.close()
@staticmethod
@pytest.fixture()
def transformed(ref):
# This will start the test IMD Server, waiting for a connection
# to then send handshake & first frame
ref.server.handshake_sequence("localhost")
# This will connect to the test IMD Server and read the first frame
transformed = ref.reader(
f"{ref.trajectory}:{ref.server.port}",
n_atoms=ref.n_atoms,
buffer_size=1 * 1024 * 1024,
)
# Send the rest of the frames- small enough to all fit in socket itself
ref.server.send_frames(1, 5)
transformed.add_transformations(
translate([1, 1, 1]), translate([0, 0, 0.33])
)
return transformed
def test_n_frames(self, ref, reader):
with pytest.raises(RuntimeError, match="n_frames is unknown"):
reader.n_frames
def test_first_frame(self, ref, reader):
# don't rewind here as in inherited base test
assert_timestep_almost_equal(
reader.ts, ref.first_frame, decimal=ref.prec
)
def test_get_writer_1(self, ref, reader, tmpdir):
with pytest.raises(
RuntimeError,
match="cannot create Writer for streamed trajectories",
):
reader.Writer(str(tmpdir.join("output")))
def test_get_writer_2(self, ref, reader, tmpdir):
with pytest.raises(
RuntimeError,
match="cannot create Writer for streamed trajectories",
):
reader.Writer(str(tmpdir.join("output")), n_atoms=100)
def test_OtherWriter_RuntimeError(self, reader, tmpdir):
with pytest.raises(
RuntimeError,
match="cannot create OtherWriter for streamed trajectories",
):
reader.OtherWriter(tmpdir.join("output"))
def test_total_time(self, ref, reader):
pytest.skip("`total_time` is unknown for IMDReader")
def test_changing_dimensions(self, ref, reader):
with pytest.raises(
RuntimeError, match="Stream-based readers can't be rewound"
):
reader.rewind()
def test_iter(self, ref, reader):
for i, ts in enumerate(reader):
assert_timestep_almost_equal(ts, ref.iter_ts(i), decimal=ref.prec)
def test_first_dimensions(self, ref, reader):
# don't rewind here as in inherited base test
if ref.dimensions is None:
assert reader.ts.dimensions is None
else:
assert_allclose(
reader.ts.dimensions,
ref.dimensions,
rtol=0,
atol=1.5 * 10 ** (-ref.prec),
)
def test_transformed(self, ref, transformed):
# see transformed fixture
ref_trans = ref.first_frame.positions + 1
ref_trans[:, 2] += 0.33
assert_allclose(transformed.ts.positions, ref_trans)
def test_volume(self, ref, reader):
# don't rewind here as in inherited base test
vol = reader.ts.volume
# Here we can only be sure about the numbers upto the decimal point due
# to limited floating point precision.
assert_allclose(vol, ref.volume, rtol=0, atol=1.5e0)
def test_reload_auxiliaries_from_description(self, ref, reader):
pytest.skip("Cannot create two IMDReaders on the same stream")
def test_stop_iter(self, reader):
with pytest.raises(
RuntimeError, match="Stream-based readers can't be rewound"
):
reader.rewind()
def test_iter_rewinds(self, reader):
pytest.skip("IMDReader cannot be rewound")
def test_timeseries_shape(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_timeseries_asel_shape(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_timeseries_values(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_transformations_2iter(self, ref, transformed):
pytest.skip("IMDReader cannot be reopened")
def test_transformations_slice(self, ref, transformed):
pytest.skip("IMDReader cannot be reopened")
def test_transformations_switch_frame(self, ref, transformed):
pytest.skip("IMDReader cannot be reopened")
def test_transformation_rewind(self, ref, transformed):
pytest.skip("IMDReader cannot be reopened")
def test_pickle_reader(self, reader):
with pytest.raises(
NotImplementedError, match="does not support pickling"
):
pickle.dumps(reader)
def test_pickle_next_ts_reader(self, reader):
pytest.skip("IMDReader cannot be pickled")
def test_pickle_last_ts_reader(self, reader):
pytest.skip("IMDReader cannot be pickled")
def test_transformations_copy(self, ref, transformed):
with pytest.raises(RuntimeError, match="does not support copying"):
transformed.copy()
def test_timeseries_empty_asel(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_timeseries_empty_atomgroup(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_timeseries_asel_warns_deprecation(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_timeseries_atomgroup(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_timeseries_atomgroup_asel_mutex(self, reader):
pytest.skip("IMDReader does not support timeseries")
def test_last_frame(self, ref, reader):
pytest.skip("IMDReader cannot be rewound")
def test_go_over_last_frame(self, ref, reader):
pytest.skip("IMDReader must be an indexed using a slice")
def test_frame_jump(self, ref, reader):
pytest.skip("IMDReader must be an indexed using a slice")
def test_frame_jump_issue1942(self, ref, reader):
pytest.skip("IMDReader must be an indexed using a slice")
def test_next_gives_second_frame(self, ref, reader):
# don't recreate reader here as in inherited base test
ts = reader.next()
assert_timestep_almost_equal(ts, ref.second_frame, decimal=ref.prec)
def test_frame_collect_all_same(self, reader):
pytest.skip("IMDReader has independent coordinates")
@pytest.fixture
def universe():
return mda.Universe(COORDINATES_TOPOLOGY, COORDINATES_H5MD)
@pytest.fixture
def port():
return get_free_port()
@pytest.fixture
def imdsinfo():
return create_default_imdsinfo_v3()
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
class TestStreamIteration:
@pytest.fixture
def reader(self, universe, imdsinfo):
server = InThreadIMDServer(universe.trajectory)
server.set_imdsessioninfo(imdsinfo)
server.handshake_sequence("localhost", first_frame=True)
reader = IMDReader(
f"imd://localhost:{server.port}",
n_atoms=universe.trajectory.n_atoms,
buffer_size=1 * 1024 * 1024,
)
server.send_frames(1, 5)
yield reader
server.cleanup()
reader.close()
def test_iterate_step(self, reader, universe):
i = 0
for ts in reader[::2]:
assert ts.frame == i
i += 2
def test_iterate_twice_sliced_raises_error(self, reader):
for ts in reader[::2]:
pass
with pytest.raises(RuntimeError, match="Cannot reopen stream"):
for ts in reader[::2]:
pass
def test_iterate_twice_all_raises_error(self, reader):
for ts in reader:
pass
with pytest.raises(RuntimeError, match="Cannot reopen stream"):
for ts in reader:
pass
def test_iterate_twice_fi_all_raises_error(self, reader):
for ts in reader[:]:
pass
with pytest.raises(RuntimeError, match="Cannot reopen stream"):
for ts in reader[:]:
pass
def test_index_stream_raises_error(self, reader):
with pytest.raises(TypeError, match="Streamed trajectories must be"):
reader[0]
def test_iterate_backwards_raises_error(self, reader):
with pytest.raises(ValueError, match="Cannot go backwards"):
for ts in reader[::-1]:
pass
def test_iterate_start_stop_raises_error(self, reader):
with pytest.raises(ValueError, match="Cannot expect a start index"):
for ts in reader[1:3]:
pass
def test_subslice_fi_all_after_iteration_raises_error(self, reader):
sliced_reader = reader[:]
for ts in sliced_reader:
pass
sub_sliced_reader = sliced_reader[::1]
with pytest.raises(RuntimeError):
for ts in sub_sliced_reader:
pass
def test_timeseries_raises(self, reader):
with pytest.raises(
RuntimeError,
match="cannot access timeseries for streamed trajectories",
):
reader.timeseries()
def test_step_property(self, reader):
"""Test that the step property returns the correct step size."""
# Test step property for different slice steps
sliced_reader = reader[::1]
assert sliced_reader.step == 1
sliced_reader_step5 = reader[::5]
assert sliced_reader_step5.step == 5
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
def test_n_atoms_not_specified(universe, imdsinfo):
server = InThreadIMDServer(universe.trajectory)
server.set_imdsessioninfo(imdsinfo)
server.handshake_sequence("localhost", first_frame=True)
with pytest.raises(
ValueError,
match="IMDReader: n_atoms must be specified",
):
IMDReader(
f"imd://localhost:{server.port}",
)
server.cleanup()
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
def test_imd_stream_empty(universe, imdsinfo):
server = InThreadIMDServer(universe.trajectory)
server.set_imdsessioninfo(imdsinfo)
server.handshake_sequence("localhost", first_frame=False)
with pytest.raises(
RuntimeError,
match="IMDReader: Read error",
):
IMDReader(
f"imd://localhost:{server.port}",
n_atoms=universe.trajectory.n_atoms,
)
server.cleanup()
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
def test_create_imd_universe(universe, imdsinfo):
server = InThreadIMDServer(universe.trajectory)
server.set_imdsessioninfo(imdsinfo)
server.handshake_sequence("localhost", first_frame=True)
u_imd = mda.Universe(
COORDINATES_TOPOLOGY,
f"imd://localhost:{server.port}",
n_atoms=universe.trajectory.n_atoms,
)
assert type(u_imd.trajectory).__name__ == "IMDReader"
with pytest.raises(ValueError, match="IMDReader: Invalid IMD URL"):
u_imd = mda.Universe(
COORDINATES_TOPOLOGY,
f"imd://localhost:{port}/invalid",
n_atoms=universe.trajectory.n_atoms,
)
server.cleanup()
def test_imd_format_hint():
assert IMDReader._format_hint("imd://localhost:12345")
assert IMDReader._format_hint("imd://localhost:12345/invalid")
assert not IMDReader._format_hint("not_a_valid_imd_url")
assert not IMDReader._format_hint(12345)
assert not IMDReader._format_hint(None)
@pytest.mark.skipif(not HAS_IMDCLIENT, reason="IMDClient not installed")
def test_wrong_imd_protocol_version(universe, imdsinfo):
"""Test that IMDReader raises ValueError for non-v3 protocol versions."""
# Modify the fixture to have wrong version
imdsinfo.version = 2 # Wrong version, should be 3
server = InThreadIMDServer(universe.trajectory)
server.set_imdsessioninfo(imdsinfo)
server.handshake_sequence("localhost", first_frame=True)
with pytest.raises(
ValueError,
match=rf"IMDReader: Detected IMD version v{imdsinfo.version}, "
rf"but IMDReader is only compatible with v3",
):
IMDReader(
f"imd://localhost:{server.port}",
n_atoms=universe.trajectory.n_atoms,
)
server.cleanup()
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