imdclient 0.1.0__py3-none-any.whl

imdclient/tests/test_manual.py

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+from imdclient.IMDClient import IMDClient
+import pytest
+import MDAnalysis as mda
+from MDAnalysisTests.coordinates.base import assert_timestep_almost_equal
+from numpy.testing import (
+    assert_array_almost_equal,
+    assert_almost_equal,
+    assert_allclose,
+)
+import numpy as np
+from .base import assert_allclose_with_logging
+
+import logging
+
+logger = logging.getLogger("imdclient.IMDClient")
+
+
+class TestIMDv3Manual:
+    """
+    Tool for running IMDv3 integration tests via the command line.
+
+    To use, start the simulation, wait for it to be ready for an IMD connection,
+    and then run this command relative to the root of the cloned respository:
+
+    pytest -s imdclient/tests/test_manual.py \
+        --topol_arg <path/to/topology> \
+        --traj_arg <path/to/trajectory> \
+        --first_frame_arg <first traj frame to compare to IMD>
+
+    Where the topology is the same topology as the IMD system, the trajectory is the trajectory
+    to compare to IMD data read from the socket, and the first frame is the first frame of the 
+    trajectory which should be compared to IMD data read from the socket (0 for GROMACS and NAMD, 1 for LAMMPS)
+    """
+
+    @pytest.fixture()
+    def universe(self, topol_arg, traj_arg):
+        return mda.Universe(topol_arg, traj_arg)
+
+    @pytest.fixture()
+    def client(self, universe):
+        client = IMDClient("localhost", 8888, universe.trajectory.n_atoms)
+        yield client
+        client.stop()
+
+    def test_compare_imd_to_true_traj(self, universe, client, first_frame_arg):
+        imdsinfo = client.get_imdsessioninfo()
+
+        for ts in universe.trajectory[first_frame_arg:]:
+            imdf = client.get_imdframe()
+            if imdsinfo.time:
+                assert_allclose(imdf.time, ts.time, atol=1e-03)
+                assert_allclose(imdf.step, ts.data["step"])
+            if imdsinfo.box:
+                assert_allclose_with_logging(
+                    imdf.box,
+                    ts.triclinic_dimensions,
+                    atol=1e-03,
+                )
+            if imdsinfo.positions:
+                assert_allclose_with_logging(
+                    imdf.positions, ts.positions, atol=1e-03
+                )
+            if imdsinfo.velocities:
+                assert_allclose_with_logging(
+                    imdf.velocities, ts.velocities, atol=1e-03
+                )
+            if imdsinfo.forces:
+                assert_allclose_with_logging(
+                    imdf.forces, ts.forces, atol=1e-03
+                )

imdclient/tests/test_namd.py

@@ -0,0 +1,38 @@
+import MDAnalysis as mda
+import pytest
+import logging
+from .base import IMDv3IntegrationTest
+from .datafiles import NAMD_TOPOL, NAMD_CONF, NAMD_TRAJ, NAMD_PARAMS, NAMD_PSF
+
+logger = logging.getLogger("imdclient.IMDClient")
+file_handler = logging.FileHandler("test.log")
+formatter = logging.Formatter(
+    "%(asctime)s - %(name)s - %(levelname)s - %(message)s"
+)
+file_handler.setFormatter(formatter)
+logger.addHandler(file_handler)
+logger.setLevel(logging.DEBUG)
+
+
+class TestIMDv3NAMD(IMDv3IntegrationTest):
+
+    @pytest.fixture()
+    def command(self):
+        return (
+            f"cp {NAMD_PARAMS} {NAMD_PSF} {NAMD_TOPOL} . && namd3 {NAMD_CONF}"
+        )
+
+    @pytest.fixture()
+    def match_string(self):
+        return "INTERACTIVE MD AWAITING CONNECTION"
+
+    @pytest.fixture()
+    def first_frame(self):
+        return 0
+
+    @pytest.fixture()
+    def universe(self):
+        return mda.Universe(
+            NAMD_TOPOL,
+            NAMD_TRAJ,
+        )

imdclient/tests/test_stream_analysis.py

@@ -0,0 +1,61 @@
+import imdclient
+from MDAnalysisTests.datafiles import (
+    COORDINATES_TOPOLOGY,
+    COORDINATES_H5MD,
+)
+import MDAnalysis as mda
+from .utils import (
+    get_free_port,
+    create_default_imdsinfo_v3,
+)
+from .server import InThreadIMDServer
+from MDAnalysis.analysis.rms import RMSF
+from numpy.testing import (
+    assert_almost_equal,
+)
+import numpy as np
+import pytest
+from imdclient.IMDREADER import IMDReader
+
+
+class TestStreamAnalysis:
+
+    @pytest.fixture
+    def port(self):
+        return get_free_port()
+
+    @pytest.fixture
+    def universe(self):
+        return mda.Universe(COORDINATES_TOPOLOGY, COORDINATES_H5MD)
+
+    @pytest.fixture
+    def imdsinfo(self):
+        return create_default_imdsinfo_v3()
+
+    @pytest.fixture
+    def imd_universe(self, universe, imdsinfo, port):
+        server = InThreadIMDServer(universe.trajectory)
+        server.set_imdsessioninfo(imdsinfo)
+        server.handshake_sequence("localhost", port, first_frame=True)
+
+        imd_universe = mda.Universe(COORDINATES_TOPOLOGY, f"localhost:{port}")
+        server.send_frames(1, 5)
+
+        yield imd_universe
+        server.cleanup()
+
+    def test_rmsf(self, imd_universe, universe):
+        imd_rmsf = RMSF(imd_universe.atoms).run()
+        rmsf = RMSF(universe.atoms).run()
+
+        assert_almost_equal(imd_rmsf.results.rmsf, rmsf.results.rmsf)
+
+    def test_stack_rmsf(self, imd_universe, universe):
+        r1 = RMSF(imd_universe.atoms)
+        r2 = RMSF(imd_universe.atoms)
+        imdclient.StackableAnalysis(imd_universe.trajectory, [r1, r2]).run()
+
+        rmsf = RMSF(universe.atoms).run()
+
+        assert_almost_equal(r1.results.rmsf, rmsf.results.rmsf)
+        assert_almost_equal(r2.results.rmsf, rmsf.results.rmsf)

imdclient/tests/utils.py

@@ -0,0 +1,41 @@
+from imdclient.IMDProtocol import *
+import socket
+from imdclient.IMDProtocol import *
+import logging
+
+
+logger = logging.getLogger("imdclient.IMDClient")
+
+
+def create_default_imdsinfo_v2():
+    return IMDSessionInfo(
+        version=2,
+        endianness="<",
+        wrapped_coords=True,
+        energies=True,
+        box=False,
+        positions=True,
+        velocities=False,
+        forces=False,
+    )
+
+
+def create_default_imdsinfo_v3():
+    return IMDSessionInfo(
+        version=3,
+        endianness="<",
+        time=True,
+        energies=True,
+        box=True,
+        positions=True,
+        velocities=True,
+        forces=True,
+        wrapped_coords=False,
+    )
+
+
+def get_free_port():
+    with socket.socket(socket.AF_INET, socket.SOCK_STREAM) as s:
+        s.bind(("", 0))
+        s.setsockopt(socket.SOL_SOCKET, socket.SO_REUSEADDR, 1)
+        return s.getsockname()[1]

imdclient/utils.py

@@ -0,0 +1,118 @@
+import time
+import logging
+import select
+
+logger = logging.getLogger("imdclient.IMDClient")
+
+
+class timeit(object):
+    """measure time spend in context
+
+    :class:`timeit` is a context manager (to be used with the :keyword:`with`
+    statement) that records the execution time for the enclosed context block
+    in :attr:`elapsed`.
+
+    Attributes
+    ----------
+    elapsed : float
+        Time in seconds that elapsed between entering
+        and exiting the context.
+
+    Example
+    -------
+    Use as a context manager::
+
+       with timeit() as total:
+          # code to be timed
+
+       print(total.elapsed, "seconds")
+
+    See Also
+    --------
+    :func:`time.time`
+
+    """
+
+    def __enter__(self):
+        self._start_time = time.time()
+        return self
+
+    def __exit__(self, exc_type, exc_val, exc_tb):
+        end_time = time.time()
+        self.elapsed = end_time - self._start_time
+        # always propagate exceptions forward
+        return False
+
+
+# NOTE: think of other edge cases as well- should be robust
+def parse_host_port(filename):
+    # Check if the format is correct
+    parts = filename.split(":")
+    if len(parts) == 2:
+        host = parts[0]  # Hostname part
+        try:
+            port = int(parts[1])  # Convert the port part to an integer
+            return (host, port)
+        except ValueError:
+            # Handle the case where the port is not a valid integer
+            raise ValueError("Port must be an integer")
+    else:
+        # Handle the case where the format does not match "host:port"
+        raise ValueError("Filename must be in the format 'host:port'")
+
+
+def approximate_timestep_memsize(
+    n_atoms, energies, dimensions, positions, velocities, forces
+):
+    total_size = 0
+
+    if energies:
+        total_size += 36
+
+    if dimensions:
+        # dimensions in the form (*A*, *B*, *C*, *alpha*, *beta*, *gamma*)
+        total_size += 24
+
+    for dset in (positions, velocities, forces):
+        if dset:
+            total_size += n_atoms * 12
+
+    return total_size
+
+
+def read_into_buf(sock, buf):
+    """Receives len(buf) bytes into buf from the socket sock"""
+    view = memoryview(buf)
+    total_received = 0
+    while total_received < len(view):
+        try:
+            received = sock.recv_into(view[total_received:])
+            if received == 0:
+                logger.debug(
+                    "read_into_buf excepting due to server closing connection"
+                )
+                raise ConnectionError
+        except TimeoutError:
+            logger.debug("read_into_buf excepting due to read timeout")
+            raise TimeoutError
+        except BlockingIOError:
+            logger.debug(
+                "read_into_buf excepting because socket timeout is 0 and no bytes are available to read"
+            )
+            raise BlockingIOError
+        except OSError:
+            logger.debug(
+                "read_into_buf excepting because socket was closed elsewhere"
+            )
+            raise OSError
+        except Exception as e:
+            logger.debug(f"read_into_buf excepting due to: {e}")
+            raise e
+        total_received += received
+
+
+def sock_contains_data(sock, timeout) -> bool:
+    ready_to_read, ready_to_write, in_error = select.select(
+        [sock], [], [], timeout
+    )
+    return sock in ready_to_read

imdclient-0.1.0.dist-info/AUTHORS.md

@@ -0,0 +1,23 @@
+# Authors
+
+IMDClient was created by Lawson in 2024.
+
+
+<!-- All contributing authors are listed in this file below.
+The repository history at https://github.com/becksteinlab/imdreader
+and the CHANGELOG show individual code contributions. -->
+
+## Chronological list of authors
+
+<!--
+The rules for this file:
+  * Authors are sorted chronologically, earliest to latest
+  * Please format it each entry as "Preferred name <GitHub username>"
+  * Your preferred name is whatever you wish to go by --
+    it does *not* have to be your legal name!
+  * Please start a new section for each new year
+  * Don't ever delete anything
+-->
+
+**2024**
+- Lawson <@ljwoods2>

imdclient-0.1.0.dist-info/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2024 ljwoods2
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

imdclient-0.1.0.dist-info/METADATA

@@ -0,0 +1,143 @@
+Metadata-Version: 2.1
+Name: imdclient
+Version: 0.1.0
+Summary: Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD
+Author-email: Lawson <ljwoods2@asu.edu>
+Maintainer-email: Lawson <ljwoods2@asu.edu>
+License: MIT License
+        
+        Copyright (c) 2024 ljwoods2
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+        
+Keywords: molecular simulations
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+License-File: AUTHORS.md
+Requires-Dist: MDAnalysis >=2.7.0
+Provides-Extra: doc
+Requires-Dist: sphinx ; extra == 'doc'
+Requires-Dist: sphinx-rtd-theme ; extra == 'doc'
+Provides-Extra: test
+Requires-Dist: pytest >=6.0 ; extra == 'test'
+Requires-Dist: pytest-xdist >=2.5 ; extra == 'test'
+Requires-Dist: pytest-cov >=3.0 ; extra == 'test'
+Requires-Dist: MDAnalysisTests >=2.7.0 ; extra == 'test'
+
+IMDClient
+==============================
+[//]: # (Badges)
+
+| **Latest release** | [![Last release tag][badge_release]][url_latest_release] ![GitHub commits since latest release (by date) for a branch][badge_commits_since]  [![Documentation Status][badge_docs]][url_docs]|
+| :----------------- | :------- |
+| **Status**         | [![GH Actions Status][badge_actions]][url_actions] [![codecov][badge_codecov]][url_codecov] |
+| **Community**      | [![License: GPL v2][badge_license]][url_license]  [![Powered by MDAnalysis][badge_mda]][url_mda]|
+
+[badge_actions]: https://github.com/becksteinlab/imdclient/actions/workflows/gh-ci.yaml/badge.svg
+[badge_codecov]: https://codecov.io/gh/becksteinlab/imdclient/branch/main/graph/badge.svg
+[badge_commits_since]: https://img.shields.io/github/commits-since/becksteinlab/imdclient/latest
+[badge_docs]: https://readthedocs.org/projects/imdclient/badge/?version=latest
+[badge_license]: https://img.shields.io/badge/License-MIT-blue.svg
+[badge_mda]: https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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
+[badge_release]: https://img.shields.io/github/release-pre/becksteinlab/imdclient.svg
+[url_actions]: https://github.com/becksteinlab/imdclient/actions?query=branch%3Amain+workflow%3Agh-ci
+[url_codecov]: https://codecov.io/gh/becksteinlab/imdclient/branch/main
+[url_docs]: https://imdclient.readthedocs.io/en/latest/?badge=latest
+[url_latest_release]: https://github.com/becksteinlab/imdclient/releases
+[url_license]: https://www.gnu.org/licenses/gpl-2.0
+[url_mda]: https://www.mdanalysis.org
+
+Receiver for IMDv3 protocol from simulation engines like Gromacs, LAMMPS, and NAMD.
+
+IMDClient is bound by a [Code of Conduct](https://github.com/becksteinlab/imdreader/blob/main/CODE_OF_CONDUCT.md).
+
+### Installation
+
+To build IMDClient from source,
+we highly recommend using virtual environments.
+If possible, we strongly recommend that you use
+[Anaconda](https://docs.conda.io/en/latest/) as your package manager.
+Below we provide instructions both for `conda` and
+for `pip`.
+
+#### With conda
+
+Ensure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) installed.
+
+Create a virtual environment and activate it:
+
+```
+conda create --name imdclient
+conda activate imdclient
+```
+
+<!-- Install the development and documentation dependencies:
+
+```
+conda env update --name imdreader --file devtools/conda-envs/test_env.yaml
+conda env update --name imdreader --file docs/requirements.yaml
+``` -->
+
+Build this package from source:
+
+```
+pip install -e .
+```
+
+If you want to update your dependencies (which can be risky!), run:
+
+```
+conda update --all
+```
+
+And when you are finished, you can exit the virtual environment with:
+
+```
+conda deactivate
+```
+
+#### With pip
+
+To build the package from source, run:
+
+```
+pip install .
+```
+
+If you want to create a development environment, install
+the dependencies required for tests and docs with:
+
+```
+pip install ".[test,doc]"
+```
+
+### Copyright
+
+The IMDClient source code is hosted at https://github.com/becksteinlab/imdclient
+and is available under the MIT license (see the file [LICENSE](https://github.com/becksteinlab/imdclient/blob/main/LICENSE)).
+
+Copyright (c) 2024, Lawson
+
+
+#### Acknowledgements
+ 
+Project based on the 
+[MDAnalysis Cookiecutter](https://github.com/MDAnalysis/cookiecutter-mda) version 0.1.
+<!-- Please cite [MDAnalysis](https://github.com/MDAnalysis/mdanalysis#citation) when using IMDReader in published work. --> 

imdclient-0.1.0.dist-info/RECORD

@@ -0,0 +1,42 @@
+imdclient/IMDClient.py,sha256=2P4wgv8fZjZ_3JFLsm3L2JxxAlTAiWTZtXr5vRWJHf0,30687
+imdclient/IMDProtocol.py,sha256=jm7ehwfDCcs-zWHjZ2V2KpAWdGhD4JSy7RVtCSF0818,4045
+imdclient/IMDREADER.py,sha256=V8yfkQkKYyWwYh0V2m7EOg0yzdsUKmQAqDmIlzgiiIY,3712
+imdclient/__init__.py,sha256=Pa5h6Fjyvyxf3ECzO43pcmLm3Vk-vOuEb5Gi6TDWhds,339
+imdclient/backends.py,sha256=QmHjwYbmvFVHz-uFgpSOA0UmZTZqiMGqWMO7B8wr1zs,10368
+imdclient/results.py,sha256=2MyjFdQMW7BfiHhG5X6wQwMVrF_0mKYFnv907lgLMas,9920
+imdclient/streamanalysis.py,sha256=Qq0h_WPO-wb0_lP8jTRHe0HX7UDZNgJFA6C4PZdUmK8,38385
+imdclient/streambase.py,sha256=rwhdyC2V3_9pSz_6rNwjSc4MNToI9S318OH7AH0arHA,6176
+imdclient/utils.py,sha256=kd1e5nqEOb46hCR_9ITjDB30j56mXFbV0u_wMv0pMco,3330
+imdclient/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+imdclient/data/gromacs/md/gromacs_struct.gro,sha256=kt4vE10iF_1RbeyTogmYmIY9yKJacofrzNT-hPHGyL8,1459301
+imdclient/data/gromacs/md/gromacs_v3.top,sha256=AXFEDjvz5Qqq-VECffimdeEvhD6L-H0SFPILW-6Sums,348329
+imdclient/data/gromacs/md/gromacs_v3_nst1.mdp,sha256=3ZStLxoeQo7k5R3C6EY2oRxet_FAccDEIwVsymbN8f4,3053
+imdclient/data/gromacs/md/gromacs_v3_nst1.tpr,sha256=YDXlSFxUmvRBuo2za7By7QYzcdQ6Z0agypl3V5Hqt4Q,912932
+imdclient/data/gromacs/md/gromacs_v3_nst1.trr,sha256=deehbC7X_HvJj_DDRptoePNhjKy70w8n_myWsxoPWMQ,76906248
+imdclient/data/lammps/md/lammps_topol.data,sha256=u4osSkn7yG9p2Egz9ovLW4eVmdaThPxeZ0L218J3-V0,172948
+imdclient/data/lammps/md/lammps_trj.h5md,sha256=9J5dCVznJQKDFCSCS73p0YMR0hYDzyQC4WPVEsopw4s,30116656
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imdclient-0.1.0.dist-info/WHEEL

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