From 8c28301c2e580714db69278d16669dee53d33000 Mon Sep 17 00:00:00 2001 From: Edis Date: Fri, 24 Jul 2020 15:03:02 -0700 Subject: [PATCH 01/47] preliminary commit, copying commits from h5mdreader PR --- .appveyor.yml | 4 +- .travis.yml | 5 +- azure-pipelines.yml | 3 +- package/MDAnalysis/coordinates/H5MD.py | 512 ++++++++++++++++++ package/MDAnalysis/coordinates/__init__.py | 5 + .../documentation_pages/coordinates/H5MD.rst | 1 + .../coordinates_modules.rst | 3 +- testsuite/setup.py | 1 + 8 files changed, 527 insertions(+), 7 deletions(-) create mode 100644 package/MDAnalysis/coordinates/H5MD.py create mode 100644 package/doc/sphinx/source/documentation_pages/coordinates/H5MD.rst diff --git a/.appveyor.yml b/.appveyor.yml index 5176556fe97..37cbd9db0d8 100644 --- a/.appveyor.yml +++ b/.appveyor.yml @@ -10,7 +10,7 @@ cache: environment: global: CONDA_CHANNELS: conda-forge - CONDA_DEPENDENCIES: pip setuptools wheel cython biopython networkx joblib matplotlib scipy vs2015_runtime pytest mmtf-python GridDataFormats hypothesis pytest-cov codecov chemfiles tqdm tidynamics>=1.0.0 rdkit>=2020.03.1 + CONDA_DEPENDENCIES: pip setuptools wheel cython biopython networkx joblib matplotlib scipy vs2015_runtime pytest mmtf-python GridDataFormats hypothesis pytest-cov codecov chemfiles tqdm tidynamics>=1.0.0 rdkit>=2020.03.1 h5py PIP_DEPENDENCIES: gsd==1.9.3 duecredit parmed DEBUG: "False" MINGW_64: C:\mingw-w64\x86_64-6.3.0-posix-seh-rt_v5-rev1\mingw64\bin @@ -22,7 +22,7 @@ environment: # is fixed in ci-helpers https://github.com/astropy/ci-helpers/issues/406 # MINICONDA_VERSION: "latest" MPLBACKEND: "agg" - + matrix: - PYTHON_VERSION: 3.6 PYTHON_ARCH: 64 diff --git a/.travis.yml b/.travis.yml index 54ab78a61a3..d94dc955f0a 100644 --- a/.travis.yml +++ b/.travis.yml @@ -30,7 +30,7 @@ env: - SETUP_CMD="${PYTEST_FLAGS}" - BUILD_CMD="pip install -e package/ && (cd testsuite/ && python setup.py build)" - CONDA_MIN_DEPENDENCIES="mmtf-python biopython networkx cython matplotlib scipy griddataformats hypothesis gsd codecov" - - CONDA_DEPENDENCIES="${CONDA_MIN_DEPENDENCIES} seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1" + - CONDA_DEPENDENCIES="${CONDA_MIN_DEPENDENCIES} seaborn>=0.7.0 clustalw=2.1 netcdf4 scikit-learn joblib>=0.12 chemfiles tqdm>=4.43.0 tidynamics>=1.0.0 rdkit>=2020.03.1 h5py" - CONDA_CHANNELS='biobuilds conda-forge' - CONDA_CHANNEL_PRIORITY=True - PIP_DEPENDENCIES="duecredit parmed" @@ -151,7 +151,7 @@ after_success: fi # can't use test here since this leads to travis fails even though the build passes - # turn off blocking as it causes large writes to stdout to fail + # turn off blocking as it causes large writes to stdout to fail # (see https://github.com/travis-ci/travis-ci/issues/4704) - | if [[ ${TRAVIS_PULL_REQUEST} == "false" ]] && [[ ${BUILD_DOCS} == "true" ]] ; then @@ -162,4 +162,3 @@ after_success: cd - bash ${TRAVIS_BUILD_DIR}/maintainer/deploy_docs_via_travis.sh; fi - diff --git a/azure-pipelines.yml b/azure-pipelines.yml index b9c88470e1b..02f9bedbdbf 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -20,7 +20,7 @@ jobs: pool: vmImage: 'VS2017-Win2016' variables: - MPLBACKEND: agg + MPLBACKEND: agg strategy: maxParallel: 4 matrix: @@ -46,6 +46,7 @@ jobs: pytest-xdist scikit-learn scipy + h5py displayName: 'Install dependencies' - powershell: | cd package diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py new file mode 100644 index 00000000000..bc87ad8a5fe --- /dev/null +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -0,0 +1,512 @@ +# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- +# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 +# +# 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 GNU Public Licence, v2 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 +# +"""H5MD trajectories --- :mod:`MDAnalysis.coordinates.H5MD` +======================================================== + +The `H5MD`_ trajectory file format is based upon the general, high performance +`HDF5`_ file format. +HDF5 files are self documenting and can be accessed with the `h5py`_ library. +The HDF5 library (and `H5PY`_) must be installed; otherwise, H5MD files +cannot be read by MDAnalysis. If `H5PY`_ is not installed, a ``RuntimeError`` +is raised. + +HDF5 can make use of parallel file system features through the MPI-IO +interface of the HDF5 library to improve parallel reads and writes. + + +The `H5MD`_ file format is based upon `HDF5`_, which makes use of parallel +file system features through the MPI-IO interface of the HDF5 library. +The reader currently uses the `H5PY`_ library to access data from an H5MD file. + +.. _`H5MD`: https://nongnu.org/h5md/index.html +.. _`HDF5`: https://www.hdfgroup.org/solutions/hdf5/ +.. _`H5PY`: http://docs.h5py.org/ +.. _`H5MD notation`: https://nongnu.org/h5md/modules/units.html +.. _`MDAnalysis notation`: https://userguide.mdanalysis.org/1.0.0/units.html + + +Classes +------- + +.. autoclass:: H5MDWriter + :members: + +""" + +import numpy as np +import MDAnalysis as mda +from MDAnalysis.coordinates import base, core +from MDAnalysis.exceptions import NoDataError +try: + import h5py +except ImportError: + HAS_H5PY = False +else: + HAS_H5PY = True + + +class H5MDWriter(base.WriterBase): + """Writer for the H5MD format. + + Classes + ------- + + .. autoclass:: Timestep + :members: + + .. attribute:: positions + + coordinates of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains positions + or if the ``positions = True`` keyword has been supplied. + + .. attribute:: velocities + + velocities of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains velocities + or if the ``velocities = True`` keyword has been supplied. + + .. attribute:: forces + + forces of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains forces + or if the ``forces = True`` keyword has been supplied. + + + .. autoclass:: H5MDReader + :members: + + .. versionadded:: 2.0.0 + + """ + + format = 'H5MD' + multiframe = True + _unit_translation = { + 'time': { + 'ps': 'ps', + 'fs': 'fs', + 'ns': 'ns', + 'second': 's', + 'sec': 's', + 's': 's', + 'AKMA': 'AKMA', + }, + 'length': { + 'Angstrom': 'Angstrom', + 'angstrom': 'Angstrom', + 'A': 'Angstrom', + 'nm': 'nm', + 'pm': 'pm', + 'fm': 'fm', + }, + 'velocity': { + 'Angstrom/ps': 'Angstrom ps-1', + 'A/ps': 'Angstrom ps-1', + 'Angstrom/fs': 'Angstrom fs-1', + 'A/fs': 'Angstrom fs-1', + 'Angstrom/AKMA': 'Angstrom AKMA-1', + 'A/AKMA': 'Angstrom AKMA-1', + 'nm/ps': 'nm ps-1', + 'nm/ns': 'nm ns-1', + 'pm/ps': 'pm ps-1', + 'm/s': 'm s-1' + }, + 'force': { + 'kJ/(mol*Angstrom)': 'kJ mol-1 Angstrom-1', + 'kJ/(mol*nm)': 'kJ mol-1 nm-1', + 'Newton': 'Newton', + 'N': 'N', + 'J/m': 'J m-1', + 'kcal/(mol*Angstrom)': 'kcal mol-1 Angstrom-1', + 'kcal/(mol*A)': 'kcal mol-1 Angstrom-1' + } + } + + def __init__(self, + filename, + n_atoms, + convert_units=True, + units=None, + **kwargs): + """ + Parameters + ---------- + filename : str or :class:`h5py.File` + trajectory filename or open h5py file + n_atoms : int + number of atoms in trajectory + convert_units : bool (optional) + convert units to MDAnalysis units + **kwargs : dict + + """ + self.filename = filename + if n_atoms == 0: + raise ValueError("H5MDWriter: no atoms in output trajectory") + self.n_atoms = n_atoms + self.convert_units = convert_units + + self.h5mdfile = None + self.has_positions = kwargs.get('positions', False) + self.has_velocities = kwargs.get('velocities', False) + self.has_forces = kwargs.get('forces', False) + + # Pull out various keywords to store in 'h5md' group + self.author = kwargs.pop('author', 'N/A') + self.author_email = kwargs.pop('author_email', None) + self.creator = kwargs.pop('creator', 'MDAnalysis') + self.creator_version = kwargs.pop('creator_version', mda.__version__) + + # Units stored as instance variable + # Will be filled after translated from ts object + self.units = units + + def _init_h5md(self, periodic=True): + """Initializes H5MD trajectory. + + The `H5MD`_ file is opened using the `H5PY`_ library. """ + + h5md_file = h5py.File(self.filename, 'w') + h5md_group = h5md_file.create_group('h5md') + h5md_group.attrs['version'] = np.array([1,1]) + author_group = h5md_file.create_group('h5md/author') + author_group.attrs['name'] = self.author + if self.author_email is not None: + author_group.attrs['email'] = self.author_email + creator_group = h5md_file.create_group('h5md/creator') + creator_group.attrs['name'] = self.creator + creator_group.attrs['version'] = self.creator_version + + self.h5mdfile = h5md_file + self._trajectory_group = self._create_particles_group(name='trajectory') + + def is_periodic(self, ts): + """Test if timestep ``ts`` contains a periodic box. + + Parameters + ---------- + ts : :class:`Timestep` + :class:`Timestep` instance containing coordinates to + be written to trajectory file + + Returns + ------- + bool + Return ``True`` if `ts` contains a valid simulation box + """ + return np.all(ts.dimensions > 0) + + def _write_next_frame(self, ag): + """Write information associated with ``ag`` at current frame + into trajectory + + Parameters + ---------- + ag : AtomGroup or Universe + + .. versionadded:: 2.0.0 + + """ + try: + # Atomgroup? + ts = ag.ts + except AttributeError: + try: + # Universe? + ts = ag.trajectory.ts + except AttributeError: + errmsg = "Input obj is neither an AtomGroup or Universe" + raise TypeError(errmsg) from None + + if ts.n_atoms != self.n_atoms: + raise IOError("H5MDWriter: Timestep does not have" + " the correct number of atoms") + + # Opens H5MD file to write with H5PY library and initializes + # 'h5md' group and checks if unitcell is periodic + if self.h5mdfile is None: + self._init_h5md(periodic = self.is_periodic(ts)) + + trajectory = self._trajectory_group # conventient assignment + + # Checks to see if writer given boolean arguments for position, + # velocity, and force, then instantiates H5MD dataset with + # _create_element() method. Also adds translated units to each group. + # Box dimensions are created at first available boolean + if self.has_positions: + self.position = self._create_element(parent_group=trajectory, + name='position', + data=ts.positions, + dataset_type='time') + trajectory['position'].attrs['units'] = self._unit_translation['length'][self.units['length']] + self.box = self._create_box(dimension=3, + boundary=['periodic', + 'periodic', + 'periodic'], + data=ts.triclinic_dimensions, + dataset_type='time', + step_from=self.position) + + if self.has_velocities: + if self.has_positions: + self.velocity = self._create_element(parent_group=trajectory, + name='velocity', + data=ts.velocities, + step_from=self.position, + dataset_type='time') + trajectory['velocity'].attrs['units'] = self._unit_translation['velocity'][self.units['velocity']] + else: + self.velocity = self._create_element(parent_group=trajectory, + name='velocity', + data=ts.velocities, + dataset_type='time') + trajectory['velocity'].attrs['units'] = self._unit_translation['velocity'][self.units['velocity']] + self.box = self._create_box(dimension=3, + boundary=['periodic', + 'periodic', + 'periodic'], + data=ts.triclinic_dimensions, + step_from=self.velocity) + + if self.has_forces: + if self.has_positions: + self.force = self._create_element(parent_group=trajectory, + name='force', + data=ts.forces, + step_from=self.position, + dataset_type='time') + trajectory['force'].attrs['units'] = self._unit_translation['force'][self.units['force']] + elif self.has_velocities: + self.force = self._create_element(parent_group=trajectory, + name='force', + data=ts.forces, + step_from=self.velocity, + dataset_type='time') + trajectory['force'].attrs['units'] = self._unit_translation['force'][self.units['force']] + else: + self.force = self._create_element(parent_group=trajectory, + name='force', + data=ts.forces, + dataset_type='time') + trajectory['force'].attrs['units'] = self._unit_translation['force'][self.units['force']] + self.box = self._create_box(dimension=3, + boundary=['periodic', + 'periodic', + 'periodic'], + data=ts.triclinic_dimensions, + step_from=self.force) + + + return self._write_next_timestep(ts) + + def _write_next_timestep(self, ts): + """Write coordinates and unitcell information to H5MD file. + + Do not call this method directly; instead use + :meth:`write` because some essential setup is done + there before writing the first frame. + + """ + pos = ts.positions + vel = ts.velocities + force = ts.forces + time = ts.time + unitcell = ts.dimensions + + #if self.convert_units: + #pos = self.convert_pos_to_native(pos, inplace=False) + #vel = self.convert_velocities_to_native(vel, inplace=False) + #force = self.convert_forces_to_native(force, inplace=False) + #time = self.convert_time_to_native(time, inplace=False) + #unitcell = self.convert_dimensions_to_unitcell(ts) + + if self.has_positions: + self.position.append(value=ts.positions, + step=ts.frame, + time=ts.time) + if self.has_velocities: + self.velocity.append(value=ts.velocities, + step=ts.frame, + time=ts.time) + if self.has_forces: + self.force.append(value=ts.forces, + step=ts.frame, + time=ts.time) + self.box.edges.append(value=ts.triclinic_dimensions, + step=ts.frame, + time=ts.time) + + + def _create_particles_group(self, name): + """ """ + return self.h5mdfile.require_group('particles').require_group(name) + +############################ PIERRE CODE BELOW ############################################## + def _create_box(self, dimension=None, boundary=None, **kwargs): + """ """ + self.box = self._trajectory_group.require_group('box') + if dimension is not None and boundary is not None: + assert len(boundary)==dimension + self.box.attrs['dimension'] = dimension + self.box.attrs['boundary'] = np.string_(boundary) + if len(kwargs)>0: + + self.box.edges = self._create_element(parent_group=self.box, name='edges', **kwargs) + + return self.box + + def _create_element(self, parent_group, name, **kwargs): + """ """ + if name in parent_group: + tmp_element = parent_group[name] + assert 'value' in tmp_element + assert 'step' in tmp_element + + return Element(parent_group, name, **kwargs) + + data = kwargs.pop('data', None) + if data is not None: + if type(data) is not np.ndarray: + data = np.asarray(data) + kwargs['shape'] = (0,) + data.shape + if 'maxshape' in kwargs: + kwargs['maxshape'] = (None,) + kwargs['maxshape'] + else: + kwargs['maxshape'] = (None,) + data.shape + kwargs['dtype'] = data.dtype + return Element(parent_group, name, **kwargs) + + def _default_chunks(shape): + """ """ + CHUNK_0_MAX=32 + CHUNK_1_MAX=128 + result = list(shape) + if len(shape)==0: + raise ValueError + if shape==(0,): + return (64,) + if shape[0]==0: + result[0] = CHUNK_0_MAX + result[1] = min(CHUNK_1_MAX, shape[1]) + return tuple(result) + else: + result[:2] = CHUNK_0_MAX, CHUNK_1_MAX + return tuple(np.minimum(result,shape)) + + def close(self): + """ """ + if self.h5mdfile is not None: + self.h5mdfile.close() + self.h5mdfile = None + +class Element(h5py.Group): + """H5MD element""" + + + def __init__(self, parent_group, name, **kwargs): + """ Documenation + """ + + self.dataset_type = kwargs.pop('dataset_type', None) + self.own_step=False + + if self.dataset_type == 'time': + is_new = name not in parent_group + g = parent_group.require_group(name) + if is_new: + step_from = kwargs.pop('step_from', None) + if step_from is not None: + g['step'] = step_from.step + self.step = step_from.step + self.own_step = False + else: + self.step = g.create_dataset('step', dtype=int, shape=(0,), maxshape=(None,)) + self.own_step = True + if self.own_step: + self.time = g.create_dataset('time', dtype=float, shape=(0,), maxshape=(None,)) + else: + g['time'] = self.time = step_from.time + self.value = g.create_dataset('value', **kwargs) + else: + self.step = g['step'] + if 'offset' in g['step'].attrs: + self.step_offset = g['step'].attrs['offset'] + else: + self.step_offset = None + self.time = g['time'] + if 'offset' in g['time'].attrs: + self.time_offset = g['time'].attrs['offset'] + else: + self.time_offset = None + self.value = g['value'] + super(Element, self).__init__(g._id) + + elif self.dataset_type == 'fixed': + if name in parent_group: + dset = parent_group[name] + else: + dset = parent_group.create_dataset(name, **kwargs) + super(Element, self).__init__(dset._id) + self.step = None + self.step_offset = None + self.time = None + self.time_offset = None + + def append(self, value, step, time=None, region=None, collective=False): + """ """ + if self.dataset_type == 'time': + self.value.resize(self.value.shape[0]+1, axis=0) + if region is not None: + if collective: + with self.value.collective: + self.value[-1,region[0]:region[1],...] = value + else: + self.value[-1,region[0]:region[1],...] = value + else: + self.value[-1] = value + if self.own_step: + self.step.resize(self.step.shape[0]+1, axis=0) + self.step[-1] = step + if self.time and len(self.time.shape)==1: + self.time.resize(self.time.shape[0]+1, axis=0) + self.time[-1] = time + + elif self.dataset_type == 'fixed': + pass + + def get_by_idx(self, idx): + return self['value'][idx] + + @property + def element_type(self): + if dataset_type == 'time': + return 'TimeElement' + elif dataset_type == 'fixed': + return 'FixedElement' + + def __repr__(self): + if dataset_type == 'time': + return 'H5MD TimeElement' + elif dataset_type == 'fixed': + return 'H5MD FixedElement' diff --git a/package/MDAnalysis/coordinates/__init__.py b/package/MDAnalysis/coordinates/__init__.py index ad3d5b53cb8..dbb41b2abcf 100644 --- a/package/MDAnalysis/coordinates/__init__.py +++ b/package/MDAnalysis/coordinates/__init__.py @@ -257,6 +257,9 @@ class can choose an appropriate reader automatically. | FHIAIMS | in | r/w | FHI-AIMS file format for coordinates | | | | | :mod:`MDAnalysis.coordinates.FHIAIMS` | +---------------+-----------+-------+------------------------------------------------------+ + | H5MD | h5md | r/w | H5MD_ file format for coordinates | + | | | | :mod:`MDAnalysis.coordinates.H5MD` | + +---------------+-----------+-------+------------------------------------------------------+ .. [#a] This format can also be used to provide basic *topology* information (i.e. the list of atoms); it is possible to create a @@ -264,6 +267,7 @@ class can choose an appropriate reader automatically. providing a file of this format: ``u = Universe(filename)`` .. _`netcdf4-python`: https://github.com/Unidata/netcdf4-python +.. _`H5MD`: https://nongnu.org/h5md/index.html .. _Trajectory API: @@ -728,6 +732,7 @@ class can choose an appropriate reader automatically. from . import PQR from . import TRJ from . import TRR +from . import H5MD from . import TRZ from . import XTC from . import XYZ diff --git a/package/doc/sphinx/source/documentation_pages/coordinates/H5MD.rst b/package/doc/sphinx/source/documentation_pages/coordinates/H5MD.rst new file mode 100644 index 00000000000..3757e061488 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/coordinates/H5MD.rst @@ -0,0 +1 @@ +.. automodule:: MDAnalysis.coordinates.H5MD diff --git a/package/doc/sphinx/source/documentation_pages/coordinates_modules.rst b/package/doc/sphinx/source/documentation_pages/coordinates_modules.rst index c0e7c3f3467..95983359a31 100644 --- a/package/doc/sphinx/source/documentation_pages/coordinates_modules.rst +++ b/package/doc/sphinx/source/documentation_pages/coordinates_modules.rst @@ -26,6 +26,7 @@ provide the format in the keyword argument *format* to coordinates/GMS coordinates/GSD coordinates/GRO + coordinates/H5MD coordinates/INPCRD coordinates/LAMMPS coordinates/MMTF @@ -36,7 +37,7 @@ provide the format in the keyword argument *format* to coordinates/PQR coordinates/TRJ coordinates/TRR - coordinates/TRZ + coordinates/TRZ coordinates/TXYZ coordinates/XTC coordinates/XYZ diff --git a/testsuite/setup.py b/testsuite/setup.py index 5b9f80c2864..f454ba9e9cd 100755 --- a/testsuite/setup.py +++ b/testsuite/setup.py @@ -174,6 +174,7 @@ def run(self): 'data/windows/*', 'data/*.itp', 'data/*.coor', + 'data/*.h5md', ], }, install_requires=[ From 7944b0d837e04db3c1921d9c4f3ff02afdd35a9a Mon Sep 17 00:00:00 2001 From: Edis Date: Fri, 24 Jul 2020 15:04:59 -0700 Subject: [PATCH 02/47] removed pyh5md code --- package/MDAnalysis/coordinates/H5MD.py | 149 ------------------------- 1 file changed, 149 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index bc87ad8a5fe..4cbf488c9de 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -361,152 +361,3 @@ def _write_next_timestep(self, ts): def _create_particles_group(self, name): """ """ return self.h5mdfile.require_group('particles').require_group(name) - -############################ PIERRE CODE BELOW ############################################## - def _create_box(self, dimension=None, boundary=None, **kwargs): - """ """ - self.box = self._trajectory_group.require_group('box') - if dimension is not None and boundary is not None: - assert len(boundary)==dimension - self.box.attrs['dimension'] = dimension - self.box.attrs['boundary'] = np.string_(boundary) - if len(kwargs)>0: - - self.box.edges = self._create_element(parent_group=self.box, name='edges', **kwargs) - - return self.box - - def _create_element(self, parent_group, name, **kwargs): - """ """ - if name in parent_group: - tmp_element = parent_group[name] - assert 'value' in tmp_element - assert 'step' in tmp_element - - return Element(parent_group, name, **kwargs) - - data = kwargs.pop('data', None) - if data is not None: - if type(data) is not np.ndarray: - data = np.asarray(data) - kwargs['shape'] = (0,) + data.shape - if 'maxshape' in kwargs: - kwargs['maxshape'] = (None,) + kwargs['maxshape'] - else: - kwargs['maxshape'] = (None,) + data.shape - kwargs['dtype'] = data.dtype - return Element(parent_group, name, **kwargs) - - def _default_chunks(shape): - """ """ - CHUNK_0_MAX=32 - CHUNK_1_MAX=128 - result = list(shape) - if len(shape)==0: - raise ValueError - if shape==(0,): - return (64,) - if shape[0]==0: - result[0] = CHUNK_0_MAX - result[1] = min(CHUNK_1_MAX, shape[1]) - return tuple(result) - else: - result[:2] = CHUNK_0_MAX, CHUNK_1_MAX - return tuple(np.minimum(result,shape)) - - def close(self): - """ """ - if self.h5mdfile is not None: - self.h5mdfile.close() - self.h5mdfile = None - -class Element(h5py.Group): - """H5MD element""" - - - def __init__(self, parent_group, name, **kwargs): - """ Documenation - """ - - self.dataset_type = kwargs.pop('dataset_type', None) - self.own_step=False - - if self.dataset_type == 'time': - is_new = name not in parent_group - g = parent_group.require_group(name) - if is_new: - step_from = kwargs.pop('step_from', None) - if step_from is not None: - g['step'] = step_from.step - self.step = step_from.step - self.own_step = False - else: - self.step = g.create_dataset('step', dtype=int, shape=(0,), maxshape=(None,)) - self.own_step = True - if self.own_step: - self.time = g.create_dataset('time', dtype=float, shape=(0,), maxshape=(None,)) - else: - g['time'] = self.time = step_from.time - self.value = g.create_dataset('value', **kwargs) - else: - self.step = g['step'] - if 'offset' in g['step'].attrs: - self.step_offset = g['step'].attrs['offset'] - else: - self.step_offset = None - self.time = g['time'] - if 'offset' in g['time'].attrs: - self.time_offset = g['time'].attrs['offset'] - else: - self.time_offset = None - self.value = g['value'] - super(Element, self).__init__(g._id) - - elif self.dataset_type == 'fixed': - if name in parent_group: - dset = parent_group[name] - else: - dset = parent_group.create_dataset(name, **kwargs) - super(Element, self).__init__(dset._id) - self.step = None - self.step_offset = None - self.time = None - self.time_offset = None - - def append(self, value, step, time=None, region=None, collective=False): - """ """ - if self.dataset_type == 'time': - self.value.resize(self.value.shape[0]+1, axis=0) - if region is not None: - if collective: - with self.value.collective: - self.value[-1,region[0]:region[1],...] = value - else: - self.value[-1,region[0]:region[1],...] = value - else: - self.value[-1] = value - if self.own_step: - self.step.resize(self.step.shape[0]+1, axis=0) - self.step[-1] = step - if self.time and len(self.time.shape)==1: - self.time.resize(self.time.shape[0]+1, axis=0) - self.time[-1] = time - - elif self.dataset_type == 'fixed': - pass - - def get_by_idx(self, idx): - return self['value'][idx] - - @property - def element_type(self): - if dataset_type == 'time': - return 'TimeElement' - elif dataset_type == 'fixed': - return 'FixedElement' - - def __repr__(self): - if dataset_type == 'time': - return 'H5MD TimeElement' - elif dataset_type == 'fixed': - return 'H5MD FixedElement' From ed054c9dfb4afb547b5f0fab6571b8def0a9d369 Mon Sep 17 00:00:00 2001 From: Edis Date: Tue, 28 Jul 2020 01:42:51 -0700 Subject: [PATCH 03/47] added pyh5md LICENSE info, other small adjustments --- LICENSE | 42 ++++++++++ azure-pipelines.yml | 1 + package/MDAnalysis/coordinates/H5MD.py | 9 +- .../data/coordinates/create_h5md_data.py | 79 ++++++++++++++++++ .../data/coordinates/test.h5md | Bin 0 -> 173200 bytes testsuite/MDAnalysisTests/datafiles.py | 6 +- 6 files changed, 128 insertions(+), 9 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/coordinates/create_h5md_data.py create mode 100644 testsuite/MDAnalysisTests/data/coordinates/test.h5md diff --git a/LICENSE b/LICENSE index 8437675a953..07f85a0db95 100644 --- a/LICENSE +++ b/LICENSE @@ -582,3 +582,45 @@ are distributed under the same license as the 'Atom' logo. ========================================================================== +pyh5md is released under the following 'BSD 3-clause' licence: + +----------------------------------------------------------------------------- +pyh5md + + Author of Original Implementation: + Pierre de Buyl + Institute for Theoretical Physics + KU Leuven University + Celestijnenlaan 200d - box 2415 + 3001 Leuven + + pierre.debuyl@kuleuven.be + + Copyright (c) 2012-2017, Pierre de Buyl and contributors + All rights reserved. + + Redistribution and use in source and binary forms, with or without modification, are permitted + provided that the following conditions are met: + + * Redistributions of source code must retain the above copyright notice, this list of + conditions and the following disclaimer. + * Redistributions in binary form must reproduce the above copyright notice, this list + of conditions and the following disclaimer in the documentation and/or other materials + provided with the distribution. + * Neither the name of the nor the names of its contributors may be used to + endorse or promote products derived from this software without specific prior written + permission. + + THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS + "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT + LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A + PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT + HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, + SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT + LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, + DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY + THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE + OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + +========================================================================== \ No newline at end of file diff --git a/azure-pipelines.yml b/azure-pipelines.yml index ad62522e881..7a336ec55e0 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -54,6 +54,7 @@ jobs: pytest-xdist scikit-learn scipy + tqdm h5py displayName: 'Install dependencies' # TODO: recent rdkit is not on PyPI diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 65176ff6fa4..93025054379 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -178,8 +178,6 @@ def __init__(self, self.creator = kwargs.pop('creator', 'MDAnalysis') self.creator_version = kwargs.pop('creator_version', mda.__version__) - # Units stored as instance variable - # Will be filled after translated from ts object self.units = units def _init_h5md(self, periodic=True): @@ -199,7 +197,7 @@ def _init_h5md(self, periodic=True): creator_group.attrs['version'] = self.creator_version self.h5mdfile = h5md_file - self._trajectory_group = self._create_particles_group(name='trajectory') + self._trajectory_group = h5mdfile.require_group('particles').require_group('trajectory') def is_periodic(self, ts): """Test if timestep ``ts`` contains a periodic box. @@ -351,8 +349,3 @@ def _write_next_timestep(self, ts): self.box.edges.append(value=ts.triclinic_dimensions, step=ts.frame, time=ts.time) - - - def _create_particles_group(self, name): - """ """ - return self.h5mdfile.require_group('particles').require_group(name) diff --git a/testsuite/MDAnalysisTests/data/coordinates/create_h5md_data.py b/testsuite/MDAnalysisTests/data/coordinates/create_h5md_data.py new file mode 100644 index 00000000000..be96b8ee34a --- /dev/null +++ b/testsuite/MDAnalysisTests/data/coordinates/create_h5md_data.py @@ -0,0 +1,79 @@ +import MDAnalysis as mda +from MDAnalysis.tests.datafiles import COORDINATES_TRR, COORDINATES_TOPOLOGY +# To create the test trajectory, install pyh5md +# from https://github.com/pdebuyl/pyh5md +# with 'pip install pyh5md' +import pyh5md + +""" +This script converts the file test.trr to test.h5md, where +test.h5md will be used to as the reference trajectory for +tests using MDAnalysisTests.coordinates.base.BaseReference +""" + + +def create_test_trj(uni, filename): + """uses pyh5md library to write h5md file""" + # will eventually change this to use h5py instead + + with pyh5md.File(filename, 'w', creator='create_h5md_data.py') as f: + trajectory = f.particles_group('trajectory') + obsv = f.require_group('observables') + + positions = pyh5md.element(trajectory, 'position', store='time', + data=uni.trajectory.ts.positions, + time=True) + f['particles/trajectory/position'].attrs['units'] = 'Angstrom' + f['particles/trajectory/position/time'].attrs['units'] = 'ps' + + velocities = pyh5md.element(trajectory, 'velocity', + data=uni.trajectory.ts.velocities, + step_from=positions, + store='time', time=True) + f['particles/trajectory/velocity'].attrs['units'] = 'Angstrom ps-1' + f['particles/trajectory/velocity/time'].attrs['units'] = 'ps' + + forces = pyh5md.element(trajectory, 'force', + data=uni.trajectory.ts.forces, + step_from=positions, + store='time', time=True) + f['particles/trajectory/force'].attrs['units'] = 'kJ mol-1 Angstrom-1' + f['particles/trajectory/force/time'].attrs['units'] = 'ps' + + data_step = pyh5md.element(obsv, 'step', store='time', + data=uni.trajectory.ts.data['step'], + step_from=positions, time=True) + data_lambda = pyh5md.element(obsv, 'lambda', store='time', + data=uni.trajectory.ts.data['lambda'], + step_from=positions, time=True) + + trajectory.create_box(dimension=3, + boundary=['periodic', 'periodic', 'periodic'], + store='time', + data=uni.trajectory.ts.triclinic_dimensions, + step_from=positions) + + for ts in uni.trajectory: + trajectory.box.edges.append(uni.trajectory.ts.triclinic_dimensions, + ts.frame, time=ts.time) + positions.append(uni.trajectory.ts.positions, + ts.frame, time=ts.time) + velocities.append(uni.trajectory.ts.velocities, + ts.frame, time=ts.time) + forces.append(uni.trajectory.ts.forces, + ts.frame, time=ts.time) + data_step.append(uni.trajectory.ts.data['step'], + ts.frame, time=ts.time) + data_lambda.append(uni.trajectory.ts.data['lambda'], + ts.frame, time=ts.time) + + +def main(): + pdb = COORDINATES_TOPOLOGY + trr = COORDINATES_TRR + u = mda.Universe(pdb, trr) + create_test_trj(u, 'test.h5md') + + +if __name__ == '__main__': + main() diff --git a/testsuite/MDAnalysisTests/data/coordinates/test.h5md b/testsuite/MDAnalysisTests/data/coordinates/test.h5md new file mode 100644 index 0000000000000000000000000000000000000000..19c35f53d6f5fb79508ecaf534ef88a0b7f299af GIT binary patch literal 173200 zcmeI*Piz#|9l-IoHlz+A#c3i1+A3LvCJjnRoGwXGitSlQg4@vGq&aYi1P0sK31G|E zh^mL~p_Ql{wPvY$vL1_RVDg+^L{^j z_p$5cj}2!19kToOz4^_*&%SvxelxTAS;uoP+`a6p%bXvYn%olCoPM;o%Q_T~H>5?D zxA8mlLq^j>nw|{dE|dOqZl#vrqw|mBUVY{H=bgmb{4LeV+~m^mseJ8hENQ(9bUdH$ z^xL>iH?&35vs%wI>-wJF+wDIOb`1^p@7mL|Uq=k=+}|^Fplhd$Lp@!?^1Py2Is}X7V6>rtr zp;LE-(1K18+96l3GuWN6Q-^^9g?s!Z83Wnhu zH&5UEw=9=88A93Y?a<~;TeqZf`UREF$Is)XC-XjW*1p}F=Ja^hv)!MbZSU?H?s{VI zhv^tS{Kye13^sjeJLOLjEzj@Uy?=OUV6Po6ZT^FLf_I0;-5tee2luaiO3Ji)O|O?t zXY;r9eB*oBy#ssJK9#ivrc*no)$)qzb#ZR$%l3&B0R#|0009ILKmY**5I_Kd+g~8# zmZtp#)=Oa5L#DJp=B#ca{gAi+cRin5P^};GNYt-q{Y#y5v@+Iz7WX4wZ~vL^H?saS 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zUD9vm;kENAO3IOJGE2F)fHWzc7gD*D=ND0(l!fn8$TmLf(+?|Sy<>W_XmC~Sy98!9$qZ$;|@=A7OunpKj32=a&;A8L!C@I5#QPJz?l3^)tUf%D)8Z~68n_Pr4Q_znKrN^PH^G0vE$}j}x7-z);$;idxARnJ z9hXsF3LWQS^;XEu8>Pet&!5XhUxmhTF&GqD#wEs2q5WLu<2$;^%0VywD2w!(~wr?x!Kj z?$)>;E?3*&ez*jL;C{FaZj1ZjGPNDyJl{(YuEfT#kFhRNOkR+L8D7GqwTtzXS&h( zi_rO-F?{xc$2Lf+XlnEGEdJ`TmzD?E{M2(_lYfA%i|YL?#j*Pyq)hh2@2H5q;t*A_ zzd20$X7KMvD2g3gL1y;oW2CX?RZ=f;pB9QHdwsqEPA$;y87Bstjmr>KT~ z_%!*qfd4#0aqOqgQ6~Gj^Hjus?+2=4@47(xmhg`kDT>{shRp0imq=qzxlHBkqAOI# zuKbZg0%7GUrLx0+CM$dFFXUh^{*`LjUtA;qR`9RaDURLZ24%8`{YFLX>9thF-c(2W zAo%;66veK8i_Glqzmvuucbm%D+8NG9QYyRkJ+iVB?~{Z5&R$mH$ zD%)V~oK>(Yxp?WZD!KG=!>Z&mp&nKxm%RE|U%|F8ZO%HCRQdxd{ZzVqPM4jdgh zI&nP3(U~KRqYFn@j&P0$j!2Fuj&2;?IeKvPER6sF From 9ebc1b23e83eaa270a3241fe2ede21afacbdb17a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?C=C3=A9dric=20Bouysset?= Date: Fri, 21 Aug 2020 17:14:30 -0700 Subject: [PATCH 06/47] Towards #2468 (RDKit interoperability GSOC project) * Overview of work done in PR This PR adds the `RDKitConverter` class which converts MDAnalysis `Universe`/`Atomgroup` objects to `RDKit rdchem.Mol` objects. * Limitations - Bonds and elements must be present (the former will be inferred if not present). - This converter mainly aims at supporting cases where explicit hydrogens are present. * Extra implementation details - Bond order and formal charges are inferred via atomic valencies & the number of unpaired electrons (see `_infer_bo_and_charges`). - In part due to the influence of atom read order on inferring, bond conjugation and functional groups are standardized using SMARTS reactions (see `_standardize_patterns`). * Other changes Also includes some PEP8 changes and some cleaning up of the tests for the `RDKITReader`. * References For more information on the development process for this PR, see: 1) https://cbouy.github.io/blog/2020/07/01/rdkit-converter 2) https://cbouy.github.io/blog/2020/07/22/rdkit-converter-part2 --- package/CHANGELOG | 2 + package/MDAnalysis/coordinates/RDKit.py | 769 +++++++++++++++++- package/doc/sphinx/source/conf.py | 1 + .../source/documentation_pages/converters.rst | 1 + .../converters/RDKitParser.rst | 3 + .../topology/RDKitParser.rst | 1 - .../documentation_pages/topology_modules.rst | 1 - .../MDAnalysisTests/coordinates/test_rdkit.py | 498 +++++++++++- 8 files changed, 1229 insertions(+), 47 deletions(-) create mode 100644 package/doc/sphinx/source/documentation_pages/converters/RDKitParser.rst delete mode 100644 package/doc/sphinx/source/documentation_pages/topology/RDKitParser.rst diff --git a/package/CHANGELOG b/package/CHANGELOG index 1df27904a8e..9df19de4a28 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -79,6 +79,8 @@ Enhancements * Added new kwargs `select_remove` and `select_protein` to analysis.dihedrals.Janin analysis to give user more fine grained control over selections (PR #2899) + * Added an RDKit converter that works for any input with all hydrogens + explicit in the topology (Issue #2468, PR #2775) Changes * deprecated NumPy type aliases have been replaced with their actual types diff --git a/package/MDAnalysis/coordinates/RDKit.py b/package/MDAnalysis/coordinates/RDKit.py index 3c64241d109..54184371912 100644 --- a/package/MDAnalysis/coordinates/RDKit.py +++ b/package/MDAnalysis/coordinates/RDKit.py @@ -21,25 +21,30 @@ # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -"""RDKit molecule --- :mod:`MDAnalysis.coordinates.RDKit` +"""RDKit molecule I/O --- :mod:`MDAnalysis.coordinates.RDKit` ================================================================ -Read coordinates data from an `RDKit `_ :class:`rdkit.Chem.rdchem.Mol` with :class:`RDKitReader` -into a MDAnalysis Universe. Convert it back to a :class:`rdkit.Chem.rdchem.Mol` with -:class:`RDKitConverter`. +Read coordinates data from an `RDKit `__ :class:`rdkit.Chem.rdchem.Mol` with +:class:`RDKitReader` into an MDAnalysis Universe. Convert it back to a +:class:`rdkit.Chem.rdchem.Mol` with :class:`RDKitConverter`. Example ------- ->>> from rdkit import Chem ->>> import MDAnalysis as mda ->>> mol = Chem.MolFromMol2File("docking_poses.mol2", removeHs=False) ->>> u = mda.Universe(mol) ->>> u - ->>> u.trajectory - +To read an RDKit molecule and then convert the AtomGroup back to an RDKit +molecule:: + + >>> from rdkit import Chem + >>> import MDAnalysis as mda + >>> mol = Chem.MolFromMol2File("docking_poses.mol2", removeHs=False) + >>> u = mda.Universe(mol) + >>> u + + >>> u.trajectory + + >>> u.atoms.convert_to("RDKIT") + Classes @@ -51,19 +56,59 @@ .. autoclass:: RDKitConverter :members: +.. autofunction:: _infer_bo_and_charges + +.. autofunction:: _standardize_patterns + +.. autofunction:: _rebuild_conjugated_bonds """ import warnings +import re +import copy import numpy as np +from ..exceptions import NoDataError +from ..topology.guessers import guess_atom_element +from ..core.topologyattrs import _TOPOLOGY_ATTRS from . import memory +from . import base + +try: + from rdkit import Chem + from rdkit.Chem import AllChem +except ImportError: + pass +else: + RDBONDORDER = { + 1: Chem.BondType.SINGLE, + 1.5: Chem.BondType.AROMATIC, + "ar": Chem.BondType.AROMATIC, + 2: Chem.BondType.DOUBLE, + 3: Chem.BondType.TRIPLE, + } + # add string version of the key for each bond + RDBONDORDER.update({str(key): value for key, value in RDBONDORDER.items()}) + RDATTRIBUTES = { + "altLocs": "AltLoc", + "chainIDs": "ChainId", + "icodes": "InsertionCode", + "names": "Name", + "occupancies": "Occupancy", + "resnames": "ResidueName", + "resids": "ResidueNumber", + "segindices": "SegmentNumber", + "tempfactors": "TempFactor", + "bfactors": "TempFactor", + } + PERIODIC_TABLE = Chem.GetPeriodicTable() class RDKitReader(memory.MemoryReader): """Coordinate reader for RDKit. - + .. versionadded:: 2.0.0 """ format = 'RDKIT' @@ -84,21 +129,709 @@ def _format_hint(thing): def __init__(self, filename, **kwargs): """Read coordinates from an RDKit molecule. - Each conformer in the original RDKit molecule will be read as a frame + Each conformer in the original RDKit molecule will be read as a frame in the resulting universe. Parameters ---------- - filename : rdkit.Chem.rdchem.Mol RDKit molecule """ n_atoms = filename.GetNumAtoms() coordinates = np.array([ - conf.GetPositions() for conf in filename.GetConformers()], + conf.GetPositions() for conf in filename.GetConformers()], dtype=np.float32) if coordinates.size == 0: warnings.warn("No coordinates found in the RDKit molecule") - coordinates = np.empty((1,n_atoms,3), dtype=np.float32) + coordinates = np.empty((1, n_atoms, 3), dtype=np.float32) coordinates[:] = np.nan - super(RDKitReader, self).__init__(coordinates, order='fac', **kwargs) \ No newline at end of file + super(RDKitReader, self).__init__(coordinates, order='fac', **kwargs) + + +class RDKitConverter(base.ConverterBase): + """Convert MDAnalysis :class:`~MDAnalysis.core.groups.AtomGroup` or + :class:`~MDAnalysis.core.universe.Universe` to RDKit + :class:`~rdkit.Chem.rdchem.Mol` + + MDanalysis attributes are stored in each RDKit + :class:`~rdkit.Chem.rdchem.Atom` of the resulting molecule in two different + ways: + + * in an :class:`~rdkit.Chem.rdchem.AtomPDBResidueInfo` object available + through the :meth:`~rdkit.Chem.rdchem.Atom.GetMonomerInfo` method if it's + an attribute that is typically found in a PDB file, + * directly as an atom property available through the + :meth:`~rdkit.Chem.rdchem.Atom.GetProp` methods for the others. + + Supported attributes: + + +-----------------------+-------------------------------------------+ + | MDAnalysis attribute | RDKit | + +=======================+===========================================+ + | altLocs | atom.GetMonomerInfo().GetAltLoc() | + +-----------------------+-------------------------------------------+ + | chainIDs | atom.GetMonomerInfo().GetChainId() | + +-----------------------+-------------------------------------------+ + | icodes | atom.GetMonomerInfo().GetInsertionCode() | + +-----------------------+-------------------------------------------+ + | names | atom.GetMonomerInfo().GetName() | + +-----------------------+-------------------------------------------+ + | occupancies | atom.GetMonomerInfo().GetOccupancy() | + +-----------------------+-------------------------------------------+ + | resnames | atom.GetMonomerInfo().GetResidueName() | + +-----------------------+-------------------------------------------+ + | resids | atom.GetMonomerInfo().GetResidueNumber() | + +-----------------------+-------------------------------------------+ + | segindices | atom.GetMonomerInfo().GetSegmentNumber() | + +-----------------------+-------------------------------------------+ + | tempfactors | atom.GetMonomerInfo().GetTempFactor() | + +-----------------------+-------------------------------------------+ + | bfactors | atom.GetMonomerInfo().GetTempFactor() | + +-----------------------+-------------------------------------------+ + | charges | atom.GetDoubleProp("_MDAnalysis_charge") | + +-----------------------+-------------------------------------------+ + | indices | atom.GetIntProp("_MDAnalysis_index") | + +-----------------------+-------------------------------------------+ + | segids | atom.GetProp("_MDAnalysis_segid") | + +-----------------------+-------------------------------------------+ + | types | atom.GetProp("_MDAnalysis_type") | + +-----------------------+-------------------------------------------+ + + Example + ------- + + To access MDAnalysis properties:: + + >>> import MDAnalysis as mda + >>> from MDAnalysis.tests.datafiles import PDB_full + >>> u = mda.Universe(PDB_full) + >>> mol = u.select_atoms('resname DMS').convert_to('RDKIT') + >>> mol.GetAtomWithIdx(0).GetMonomerInfo().GetResidueName() + 'DMS' + + To create a molecule for each frame of a trajectory:: + + from MDAnalysisTests.datafiles import PSF, DCD + from rdkit.Chem.Descriptors3D import Asphericity + + u = mda.Universe(PSF, DCD) + elements = mda.topology.guessers.guess_types(u.atoms.names) + u.add_TopologyAttr('elements', elements) + ag = u.select_atoms("resid 1-10") + + for ts in u.trajectory: + mol = ag.convert_to("RDKIT") + x = Asphericity(mol) + + + Notes + ----- + + The converter requires the :class:`~MDAnalysis.core.topologyattrs.Elements` + attribute to be present in the topology, else it will fail. + + It also requires the `bonds` attribute, although they will be automatically + guessed if not present. + + If both ``tempfactors`` and ``bfactors`` attributes are present, the + conversion will fail, since only one of these should be present. + Refer to Issue #1901 for a solution + + Hydrogens should be explicit in the topology file. If this is not the case, + use the parameter ``NoImplicit=False`` when using the converter to allow + implicit hydrogens and disable inferring bond orders and charges. + + Since one of the main use case of the converter is converting trajectories + and not just a topology, creating a new molecule from scratch for every + frame would be too slow so the converter uses a caching system. The cache + only remembers the id of the last AtomGroup that was converted, as well + as the arguments that were passed to the converter. This means that using + ``u.select_atoms("protein").convert_to("RDKIT")`` will not benefit from the + cache since the selection is deleted from memory as soon as the conversion + is finished. Instead, users should do this in two steps by first saving the + selection in a variable and then converting the saved AtomGroup. It also + means that ``ag.convert_to("RDKIT")`` followed by + ``ag.convert_to("RDKIT", NoImplicit=False)`` will not use the cache. + Finally if you're modifying the AtomGroup in place between two conversions, + the id of the AtomGroup won't change and thus the converter will use the + cached molecule. For this reason, you can pass a ``cache=False`` argument + to the converter to bypass the caching system. + Note that the cached molecule doesn't contain the coordinates of the atoms. + + + .. versionadded:: 2.0.0 + + """ + + lib = 'RDKIT' + units = {'time': None, 'length': 'Angstrom'} + _cache = dict() + + def convert(self, obj, cache=True, NoImplicit=True, max_iter=200): + """Write selection at current trajectory frame to + :class:`~rdkit.Chem.rdchem.Mol`. + + Parameters + ----------- + obj : :class:`~MDAnalysis.core.groups.AtomGroup` or :class:`~MDAnalysis.core.universe.Universe` + + cache : bool + Use a cached copy of the molecule's topology when available. To be + used, the cached molecule and the new one have to be made from the + same AtomGroup object (same id) and with the same arguments passed + to the converter (with the exception of this `cache` argument) + NoImplicit : bool + Prevent adding hydrogens to the molecule + max_iter : int + Maximum number of iterations to standardize conjugated systems. + See :func:`_rebuild_conjugated_bonds` + """ + # parameters passed to atomgroup_to_mol and used by the cache + kwargs = dict(NoImplicit=NoImplicit, max_iter=max_iter) + + try: + from rdkit import Chem + except ImportError: + raise ImportError("RDKit is required for the RDKitConverter but " + "it's not installed. Try installing it with \n" + "conda install -c conda-forge rdkit") + try: + # make sure to use atoms (Issue 46) + ag = obj.atoms + except AttributeError: + raise TypeError("No `atoms` attribute in object of type {}, " + "please use a valid AtomGroup or Universe".format( + type(obj))) from None + + if cache: + # key used to search the cache + key = f"<{id(ag):#x}>" + ",".join(f"{key}={value}" + for key, value in kwargs.items()) + try: + mol = self._cache[key] + except KeyError: + # only keep the current molecule in cache + self._cache.clear() + # create the topology + self._cache[key] = mol = self.atomgroup_to_mol(ag, **kwargs) + # continue on copy of the cached molecule + mol = copy.deepcopy(mol) + else: + self._cache.clear() + mol = self.atomgroup_to_mol(ag, **kwargs) + + # add a conformer for the current Timestep + if hasattr(ag, "positions"): + if np.isnan(ag.positions).any(): + warnings.warn("NaN detected in coordinates, the output " + "molecule will not have 3D coordinates assigned") + else: + # assign coordinates + conf = Chem.Conformer(mol.GetNumAtoms()) + for atom in mol.GetAtoms(): + idx = atom.GetIntProp("_MDAnalysis_index") + xyz = ag.positions[idx].astype(float) + conf.SetAtomPosition(atom.GetIdx(), xyz) + mol.AddConformer(conf) + # assign R/S to atoms and Z/E to bonds + Chem.AssignStereochemistryFrom3D(mol) + Chem.SetDoubleBondNeighborDirections(mol) + + return mol + + def atomgroup_to_mol(self, ag, NoImplicit=True, max_iter=200): + """Converts an AtomGroup to an RDKit molecule. + + Parameters + ----------- + ag : MDAnalysis.core.groups.AtomGroup + The AtomGroup to convert + NoImplicit : bool + Prevent adding hydrogens to the molecule + max_iter : int + Maximum number of iterations to standardize conjugated systems. + See :func:`_rebuild_conjugated_bonds` + """ + try: + elements = ag.elements + except NoDataError: + raise AttributeError( + "The `elements` attribute is required for the RDKitConverter " + "but is not present in this AtomGroup. Please refer to the " + "documentation to guess elements from other attributes or " + "type `help(mda.topology.guessers)`") from None + + if "H" not in ag.elements: + warnings.warn( + "No hydrogen atom could be found in the topology, but the " + "converter requires all hydrogens to be explicit. Please " + "check carefully the output molecule as the converter is " + "likely to add negative charges and assign incorrect bond " + "orders to structures with implicit hydrogens. Alternatively, " + "you can use the parameter `NoImplicit=False` when using the " + "converter to allow implicit hydrogens and disable inferring " + "bond orders and charges." + ) + + # attributes accepted in PDBResidueInfo object + pdb_attrs = {} + if hasattr(ag, "bfactors") and hasattr(ag, "tempfactors"): + raise AttributeError( + "Both `tempfactors` and `bfactors` attributes are present but " + "only one can be assigned to the RDKit molecule. Please " + "delete the unnecessary one and retry." + ) + for attr in RDATTRIBUTES.keys(): + if hasattr(ag, attr): + pdb_attrs[attr] = getattr(ag, attr) + + other_attrs = {} + for attr in ["charges", "segids", "types"]: + if hasattr(ag, attr): + other_attrs[attr] = getattr(ag, attr) + + mol = Chem.RWMol() + # map index in universe to index in mol + atom_mapper = {} + + for i, (atom, element) in enumerate(zip(ag, elements)): + # create atom + rdatom = Chem.Atom(element.capitalize()) + # enable/disable adding implicit H to the molecule + rdatom.SetNoImplicit(NoImplicit) + # add PDB-like properties + mi = Chem.AtomPDBResidueInfo() + for attr, values in pdb_attrs.items(): + _add_mda_attr_to_rdkit(attr, values[i], mi) + rdatom.SetMonomerInfo(mi) + # other properties + for attr in other_attrs.keys(): + value = other_attrs[attr][i] + attr = "_MDAnalysis_%s" % _TOPOLOGY_ATTRS[attr].singular + _set_atom_property(rdatom, attr, value) + _set_atom_property(rdatom, "_MDAnalysis_index", i) + # add atom + index = mol.AddAtom(rdatom) + atom_mapper[atom.ix] = index + + try: + ag.bonds + except NoDataError: + warnings.warn( + "No `bonds` attribute in this AtomGroup. Guessing bonds based " + "on atoms coordinates") + ag.guess_bonds() + + for bond in ag.bonds: + try: + bond_indices = [atom_mapper[i] for i in bond.indices] + except KeyError: + continue + bond_type = RDBONDORDER.get(bond.order, Chem.BondType.SINGLE) + mol.AddBond(*bond_indices, bond_type) + + mol.UpdatePropertyCache(strict=False) + + if NoImplicit: + # infer bond orders and formal charges from the connectivity + _infer_bo_and_charges(mol) + mol = _standardize_patterns(mol, max_iter) + + # sanitize + Chem.SanitizeMol(mol) + + return mol + + +def _add_mda_attr_to_rdkit(attr, value, mi): + """Converts an MDAnalysis atom attribute into the RDKit equivalent and + stores it into an RDKit :class:`~rdkit.Chem.rdchem.AtomPDBResidueInfo`. + + Parameters + ---------- + attr : str + Name of the atom attribute in MDAnalysis in the singular form + value : object, np.int or np.float + Attribute value as found in the AtomGroup + mi : rdkit.Chem.rdchem.AtomPDBResidueInfo + MonomerInfo object that will store the relevant atom attributes + """ + if isinstance(value, np.generic): + # convert numpy types to python standard types + value = value.item() + if attr == "names": + # RDKit needs the name to be properly formatted for a + # PDB file (1 letter elements start at col 14) + name = re.findall(r'(\D+|\d+)', value) + if len(name) == 2: + symbol, number = name + if len(number) > 2 and len(symbol) == 1: + value = "{}{}".format(symbol, number) + else: + value = "{:>2.2}{:<2.2}".format(symbol, number) + else: + # no number in the name + value = " {:<}".format(name[0]) + + # set attribute value in RDKit MonomerInfo + rdattr = RDATTRIBUTES[attr] + getattr(mi, "Set%s" % rdattr)(value) + + +def _set_atom_property(atom, attr, value): + """Saves any attribute and value into an RDKit atom property""" + if isinstance(value, (float, np.float)): + atom.SetDoubleProp(attr, float(value)) + elif isinstance(value, (int, np.int)): + atom.SetIntProp(attr, int(value)) + else: + atom.SetProp(attr, value) + + +def _infer_bo_and_charges(mol): + """Infer bond orders and formal charges from a molecule. + + Since most MD topology files don't explicitly retain information on bond + orders or charges, it has to be guessed from the topology. This is done by + looping over each atom and comparing its expected valence to the current + valence to get the Number of Unpaired Electrons (NUE). + If an atom has a negative NUE, it needs a positive formal charge (-NUE). + If two neighbouring atoms have UEs, the bond between them most + likely has to be increased by the value of the smallest NUE. + If after this process, an atom still has UEs, it needs a negative formal + charge of -NUE. + + Parameters + ---------- + mol : rdkit.Chem.rdchem.RWMol + The molecule is modified inplace and must have all hydrogens added + + Notes + ----- + This algorithm is order dependant. For example, for a carboxylate group + R-C(-O)-O the first oxygen read will receive a double bond and the other + one will be charged. It will also affect more complex conjugated systems. + """ + + for atom in sorted(mol.GetAtoms(), reverse=True, + key=lambda a: _get_nb_unpaired_electrons(a)[0]): + # get NUE for each possible valence + nue = _get_nb_unpaired_electrons(atom) + # if there's only one possible valence state and the corresponding + # NUE is negative, it means we can only add a positive charge to + # the atom + if (len(nue) == 1) and (nue[0] < 0): + atom.SetFormalCharge(-nue[0]) + mol.UpdatePropertyCache(strict=False) + # go to next atom if above case or atom has no unpaired electron + if (len(nue) == 1) and (nue[0] <= 0): + continue + else: + neighbors = sorted(atom.GetNeighbors(), reverse=True, + key=lambda a: _get_nb_unpaired_electrons(a)[0]) + # check if one of the neighbors has a common NUE + for i, na in enumerate(neighbors, start=1): + # get NUE for the neighbor + na_nue = _get_nb_unpaired_electrons(na) + # smallest common NUE + common_nue = min( + min([i for i in nue if i >= 0], default=0), + min([i for i in na_nue if i >= 0], default=0) + ) + # a common NUE of 0 means we don't need to do anything + if common_nue != 0: + # increase bond order + bond = mol.GetBondBetweenAtoms( + atom.GetIdx(), na.GetIdx()) + order = common_nue + 1 + bond.SetBondType(RDBONDORDER[order]) + mol.UpdatePropertyCache(strict=False) + if i < len(neighbors): + # recalculate nue for atom + nue = _get_nb_unpaired_electrons(atom) + + # if the atom still has unpaired electrons + nue = _get_nb_unpaired_electrons(atom)[0] + if nue > 0: + # transform it to a negative charge + atom.SetFormalCharge(-nue) + atom.SetNumRadicalElectrons(0) + mol.UpdatePropertyCache(strict=False) + + +def _get_nb_unpaired_electrons(atom): + """Calculate the number of unpaired electrons (NUE) of an atom + + Parameters + ---------- + atom: rdkit.Chem.rdchem.Atom + The atom for which the NUE will be computed + + Returns + ------- + nue : list + The NUE for each possible valence of the atom + """ + expected_vs = PERIODIC_TABLE.GetValenceList(atom.GetAtomicNum()) + current_v = atom.GetTotalValence() - atom.GetFormalCharge() + return [v - current_v for v in expected_vs] + + +def _standardize_patterns(mol, max_iter=200): + """Standardizes functional groups + + Uses :func:`_rebuild_conjugated_bonds` to standardize conjugated systems, + and SMARTS reactions for other functional groups. + Due to the way reactions work, we first have to split the molecule by + fragments. Then, for each fragment, we apply the standardization reactions. + Finally, the fragments are recombined. + + Parameters + ---------- + mol : rdkit.Chem.rdchem.RWMol + The molecule to standardize + max_iter : int + Maximum number of iterations to standardize conjugated systems + + Returns + ------- + mol : rdkit.Chem.rdchem.Mol + The standardized molecule + + Notes + ----- + The following functional groups are transformed in this order: + + +---------------+-----------------------------------------------------------------------------+ + | Name | Reaction | + +===============+=============================================================================+ + | conjugated | ``[*-;!O:1]-[*:2]=[*:3]-[*-:4]>>[*+0:1]=[*:2]-[*:3]=[*+0:4]`` | + +---------------+-----------------------------------------------------------------------------+ + | conjugated-N+ | ``[N;X3;v3:1]-[*:2]=[*:3]-[*-:4]>>[N+:1]=[*:2]-[*:3]=[*+0:4]`` | + +---------------+-----------------------------------------------------------------------------+ + | conjugated-O- | ``[O:1]=[#6:2]-[*:3]=[*:4]-[*-:5]>>[O-:1]-[*:2]=[*:3]-[*:4]=[*+0:5]`` | + +---------------+-----------------------------------------------------------------------------+ + | Cterm | ``[C-;X2:1]=[O:2]>>[C+0:1]=[O:2]`` | + +---------------+-----------------------------------------------------------------------------+ + | Nterm | ``[N-;X2;H1:1]>>[N+0:1]`` | + +---------------+-----------------------------------------------------------------------------+ + | keto-enolate | ``[#6-:1]-[#6:2]=[O:3]>>[#6+0:1]=[#6:2]-[O-:3]`` | + +---------------+-----------------------------------------------------------------------------+ + | arginine | ``[N;H1:1]-[C-;X3;H0:2](-[N;H2:3])-[N;H2:4]>>[N:1]-[C+0:2](-[N:3])=[N+:4]`` | + +---------------+-----------------------------------------------------------------------------+ + | sulfone | ``[S;X4;v4:1](-[O-;X1:2])-[O-;X1:3]>>[S:1](=[O+0:2])=[O+0:3]`` | + +---------------+-----------------------------------------------------------------------------+ + | nitro | ``[N;X3;v3:1](-[O-;X1:2])-[O-;X1:3]>>[N+:1](-[O-:2])=[O+0:3]`` | + +---------------+-----------------------------------------------------------------------------+ + + """ + + # standardize conjugated systems + _rebuild_conjugated_bonds(mol, max_iter) + + fragments = [] + for reactant in Chem.GetMolFrags(mol, asMols=True): + + for name, reaction in [ + ("Cterm", "[C-;X2:1]=[O:2]>>[C+0:1]=[O:2]"), + ("Nterm", "[N-;X2;H1:1]>>[N+0:1]"), + ("keto-enolate", "[#6-:1]-[#6:2]=[O:3]>>[#6+0:1]=[#6:2]-[O-:3]"), + ("ARG", "[N;H1:1]-[C-;X3;H0:2](-[N;H2:3])-[N;H2:4]" + ">>[N:1]-[C+0:2](-[N:3])=[N+:4]"), + ("sulfone", "[S;X4;v4:1](-[O-;X1:2])-[O-;X1:3]" + ">>[S:1](=[O+0:2])=[O+0:3]"), + ("nitro", "[N;X3;v3:1](-[O-;X1:2])-[O-;X1:3]" + ">>[N+:1](-[O-:2])=[O+0:3]"), + ]: + reactant.UpdatePropertyCache(strict=False) + Chem.Kekulize(reactant) + reactant = _run_reaction(reaction, reactant) + + fragments.append(reactant) + + # recombine fragments + mol = fragments.pop(0) + for fragment in fragments: + mol = Chem.CombineMols(mol, fragment) + + return mol + + +def _run_reaction(reaction, reactant): + """Runs a reaction until all reactants are transformed + + If a pattern is matched N times in the molecule, the reaction will return N + products as an array of shape (N, 1). Only the first product will be kept + and the same reaction will be reapplied to the product N times in total. + + Parameters + ---------- + reaction : str + SMARTS reaction + reactant : rdkit.Chem.rdchem.Mol + The molecule to transform + + Returns + ------- + product : rdkit.Chem.rdchem.Mol + The final product of the reaction + """ + # count how many times the reaction should be run + pattern = Chem.MolFromSmarts(reaction.split(">>")[0]) + n_matches = len(reactant.GetSubstructMatches(pattern)) + + # run the reaction for each matched pattern + rxn = AllChem.ReactionFromSmarts(reaction) + for n in range(n_matches): + products = rxn.RunReactants((reactant,)) + # only keep the first product + if products: + product = products[0][0] + # map back atom properties from the reactant to the product + _reassign_props_after_reaction(reactant, product) + # apply the next reaction to the product + product.UpdatePropertyCache(strict=False) + reactant = product + else: + # exit the n_matches loop if there's no product. Example + # where this is needed: SO^{4}_{2-} will match the sulfone + # pattern 6 times but the reaction is only needed once + break + return reactant + + +def _rebuild_conjugated_bonds(mol, max_iter=200): + """Rebuild conjugated bonds without negatively charged atoms at the + beginning and end of the conjugated system + + Depending on the order in which atoms are read during the conversion, the + :func:`_infer_bo_and_charges` function might write conjugated systems with + a double bond less and both edges of the system as anions instead of the + usual alternating single and double bonds. This function corrects this + behaviour by using an iterative procedure. + The problematic molecules always follow the same pattern: + ``anion[-*=*]n-anion`` instead of ``*=[*-*=]n*``, where ``n`` is the number + of successive single and double bonds. The goal of the iterative procedure + is to make ``n`` as small as possible by consecutively transforming + ``anion-*=*`` into ``*=*-anion`` until it reaches the smallest pattern with + ``n=1``. This last pattern is then transformed from ``anion-*=*-anion`` to + ``*=*-*=*``. + Since ``anion-*=*`` is the same as ``*=*-anion`` in terms of SMARTS, we can + control that we don't transform the same triplet of atoms back and forth by + adding their indices to a list. + The molecule needs to be kekulized first to also cover systems + with aromatic rings. + + Parameters + ---------- + mol : rdkit.Chem.rdchem.RWMol + The molecule to transform, modified inplace + max_iter : int + Maximum number of iterations performed by the function + """ + mol.UpdatePropertyCache(strict=False) + Chem.Kekulize(mol) + pattern = Chem.MolFromSmarts("[*-;!O]-[*+0]=[*+0]") + # number of unique matches with the pattern + n_matches = len(set([match[0] + for match in mol.GetSubstructMatches(pattern)])) + if n_matches == 0: + # nothing to standardize + return + # check if there's an even number of anion-*=* patterns + elif n_matches % 2 == 0: + end_pattern = Chem.MolFromSmarts("[*-;!O]-[*+0]=[*+0]-[*-]") + else: + # as a last resort, the only way to standardize is to find a nitrogen + # that can accept a double bond and a positive charge + # or a carbonyl that will become an enolate + end_pattern = Chem.MolFromSmarts( + "[*-;!O]-[*+0]=[*+0]-[$([#7;X3;v3]),$([#6+0]=O)]") + backtrack = [] + for _ in range(max_iter): + # simplest case where n=1 + end_match = mol.GetSubstructMatch(end_pattern) + if end_match: + # index of each atom + anion1, a1, a2, anion2 = end_match + term_atom = mol.GetAtomWithIdx(anion2) + # [*-]-*=*-C=O + if term_atom.GetAtomicNum() == 6 and term_atom.GetFormalCharge() == 0: + for neighbor in term_atom.GetNeighbors(): + bond = mol.GetBondBetweenAtoms(anion2, neighbor.GetIdx()) + if neighbor.GetAtomicNum() == 8 and bond.GetBondTypeAsDouble() == 2: + bond.SetBondType(Chem.BondType.SINGLE) + neighbor.SetFormalCharge(-1) + else: + # [*-]-*=*-N + if term_atom.GetAtomicNum() == 7 and term_atom.GetFormalCharge() == 0: + end_charge = 1 + # [*-]-*=*-[*-] + else: + end_charge = 0 + mol.GetAtomWithIdx(anion2).SetFormalCharge(end_charge) + # common part of the conjugated systems: [*-]-*=* + mol.GetAtomWithIdx(anion1).SetFormalCharge(0) + mol.GetBondBetweenAtoms(anion1, a1).SetBondType( + Chem.BondType.DOUBLE) + mol.GetBondBetweenAtoms(a1, a2).SetBondType(Chem.BondType.SINGLE) + mol.GetBondBetweenAtoms(a2, anion2).SetBondType( + Chem.BondType.DOUBLE) + mol.UpdatePropertyCache(strict=False) + + # shorten the anion-anion pattern from n to n-1 + matches = mol.GetSubstructMatches(pattern) + if matches: + # check if we haven't already transformed this triplet + for match in matches: + # sort the indices for the comparison + g = tuple(sorted(match)) + if g in backtrack: + # already transformed + continue + else: + # take the first one that hasn't been tried + anion, a1, a2 = match + backtrack.append(g) + break + else: + anion, a1, a2 = matches[0] + # charges + mol.GetAtomWithIdx(anion).SetFormalCharge(0) + mol.GetAtomWithIdx(a2).SetFormalCharge(-1) + # bonds + mol.GetBondBetweenAtoms(anion, a1).SetBondType( + Chem.BondType.DOUBLE) + mol.GetBondBetweenAtoms(a1, a2).SetBondType(Chem.BondType.SINGLE) + mol.UpdatePropertyCache(strict=False) + # start new iteration + continue + + # no more changes to apply + return + + # reached max_iter + warnings.warn("The standardization could not be completed within a " + "reasonable number of iterations") + + +def _reassign_props_after_reaction(reactant, product): + """Maps back atomic properties from the reactant to the product. + The product molecule is modified inplace. + """ + for atom in product.GetAtoms(): + try: + atom.GetIntProp("old_mapno") + except KeyError: + pass + else: + atom.ClearProp("old_mapno") + idx = atom.GetUnsignedProp("react_atom_idx") + old_atom = reactant.GetAtomWithIdx(idx) + for prop, value in old_atom.GetPropsAsDict().items(): + _set_atom_property(atom, prop, value) + # fix bonds with "crossed" stereo + for bond in atom.GetBonds(): + if bond.GetStereo() == Chem.BondStereo.STEREOANY: + bond.SetStereo(Chem.BondStereo.STEREONONE) + atom.ClearProp("react_atom_idx") diff --git a/package/doc/sphinx/source/conf.py b/package/doc/sphinx/source/conf.py index 296b479d6f9..a149c769a8f 100644 --- a/package/doc/sphinx/source/conf.py +++ b/package/doc/sphinx/source/conf.py @@ -346,4 +346,5 @@ 'https://gsd.readthedocs.io/en/stable/': None, 'https://parmed.github.io/ParmEd/html/': None, 'https://docs.h5py.org/en/stable': None, + 'https://www.rdkit.org/docs/': None, } diff --git a/package/doc/sphinx/source/documentation_pages/converters.rst b/package/doc/sphinx/source/documentation_pages/converters.rst index 8bdcb913fc0..c70d2324184 100644 --- a/package/doc/sphinx/source/documentation_pages/converters.rst +++ b/package/doc/sphinx/source/documentation_pages/converters.rst @@ -33,4 +33,5 @@ you will have to specify a package name (case-insensitive). :: :maxdepth: 1 converters/ParmEdParser + converters/RDKitParser diff --git a/package/doc/sphinx/source/documentation_pages/converters/RDKitParser.rst b/package/doc/sphinx/source/documentation_pages/converters/RDKitParser.rst new file mode 100644 index 00000000000..174a1ff1115 --- /dev/null +++ b/package/doc/sphinx/source/documentation_pages/converters/RDKitParser.rst @@ -0,0 +1,3 @@ +.. automodule:: MDAnalysis.topology.RDKitParser + +.. automodule:: MDAnalysis.coordinates.RDKit diff --git a/package/doc/sphinx/source/documentation_pages/topology/RDKitParser.rst b/package/doc/sphinx/source/documentation_pages/topology/RDKitParser.rst deleted file mode 100644 index 9f6bbd1dac9..00000000000 --- a/package/doc/sphinx/source/documentation_pages/topology/RDKitParser.rst +++ /dev/null @@ -1 +0,0 @@ -.. automodule:: MDAnalysis.topology.RDKitParser \ No newline at end of file diff --git a/package/doc/sphinx/source/documentation_pages/topology_modules.rst b/package/doc/sphinx/source/documentation_pages/topology_modules.rst index 04ebf433e27..ed8caba8ce6 100644 --- a/package/doc/sphinx/source/documentation_pages/topology_modules.rst +++ b/package/doc/sphinx/source/documentation_pages/topology_modules.rst @@ -43,7 +43,6 @@ topology file format in the *topology_format* keyword argument to topology/PDBQTParser topology/PQRParser topology/PSFParser - topology/RDKitParser topology/TOPParser topology/TPRParser topology/TXYZParser diff --git a/testsuite/MDAnalysisTests/coordinates/test_rdkit.py b/testsuite/MDAnalysisTests/coordinates/test_rdkit.py index 7bdb845f95a..930e65fa730 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_rdkit.py +++ b/testsuite/MDAnalysisTests/coordinates/test_rdkit.py @@ -20,59 +20,503 @@ # MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -import warnings +import copy import pytest import MDAnalysis as mda +from MDAnalysis.topology.guessers import guess_atom_element import numpy as np from numpy.testing import (assert_equal, assert_almost_equal) -from MDAnalysisTests.datafiles import mol2_molecule +from MDAnalysisTests.datafiles import mol2_molecule, PDB_full, GRO, PDB_helix +from MDAnalysisTests.util import import_not_available -Chem = pytest.importorskip("rdkit.Chem") -AllChem = pytest.importorskip("rdkit.Chem.AllChem") -def mol2_mol(): - return Chem.MolFromMol2File(mol2_molecule, removeHs=False) +try: + from rdkit import Chem + from rdkit.Chem import AllChem + from MDAnalysis.coordinates.RDKit import ( + RDATTRIBUTES, + _add_mda_attr_to_rdkit, + _infer_bo_and_charges, + _standardize_patterns, + _rebuild_conjugated_bonds, + _set_atom_property, + _reassign_props_after_reaction, + ) +except ImportError: + pass -def smiles_mol(): - mol = Chem.MolFromSmiles("CCO") - mol = Chem.AddHs(mol) - cids = AllChem.EmbedMultipleConfs(mol, numConfs=3) - return mol +requires_rdkit = pytest.mark.skipif(import_not_available("rdkit"), + reason="requires RDKit") + + +@pytest.mark.skipif(not import_not_available("rdkit"), + reason="only for min dependencies build") +class TestRequiresRDKit(object): + def test_converter_requires_rdkit(self): + u = mda.Universe(PDB_full) + with pytest.raises(ImportError, + match="RDKit is required for the RDKitConverter"): + u.atoms.convert_to("RDKIT") + + +@requires_rdkit +class MolFactory: + def mol2_mol(): + return Chem.MolFromMol2File(mol2_molecule, removeHs=False) + + def smiles_mol(): + mol = Chem.MolFromSmiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C") + mol = Chem.AddHs(mol) + cids = AllChem.EmbedMultipleConfs(mol, numConfs=3) + return mol + + def dummy_product(): + mol = Chem.RWMol() + atom = Chem.Atom(1) + atom.SetIntProp("old_mapno", 0) + atom.SetUnsignedProp("react_atom_idx", 0) + mol.AddAtom(atom) + return mol + + def dummy_product_nomap(): + mol = Chem.RWMol() + atom = Chem.Atom(1) + atom.SetUnsignedProp("react_atom_idx", 0) + mol.AddAtom(atom) + return mol + + def dummy_reactant_noprops(): + mol = Chem.RWMol() + atom = Chem.Atom(1) + mol.AddAtom(atom) + return mol + + def dummy_reactant(): + mol = Chem.RWMol() + atom = Chem.Atom(1) + atom.SetProp("foo", "bar") + atom.SetIntProp("_MDAnalysis_index", 1) + atom.SetDoubleProp("_MDAnalysis_charge", 4.2) + atom.SetProp("_MDAnalysis_type", "C.3") + mol.AddAtom(atom) + return mol + + +@pytest.fixture(scope="function") +def rdmol(request): + return getattr(MolFactory, request.param)() + + +@pytest.fixture(scope="function") +def product(request): + return getattr(MolFactory, request.param)() + + +@requires_rdkit class TestRDKitReader(object): @pytest.mark.parametrize("rdmol, n_frames", [ - (mol2_mol(), 1), - (smiles_mol(), 3), - ]) + ("mol2_mol", 1), + ("smiles_mol", 3), + ], indirect=["rdmol"]) def test_coordinates(self, rdmol, n_frames): universe = mda.Universe(rdmol) assert universe.trajectory.n_frames == n_frames expected = np.array([ - conf.GetPositions() for conf in rdmol.GetConformers()], + conf.GetPositions() for conf in rdmol.GetConformers()], dtype=np.float32) assert_equal(expected, universe.trajectory.coordinate_array) def test_no_coordinates(self): - with warnings.catch_warnings(record=True) as w: - # Cause all warnings to always be triggered. - warnings.simplefilter("always") - # Trigger a warning. + with pytest.warns(UserWarning, match="No coordinates found"): u = mda.Universe.from_smiles("CCO", generate_coordinates=False) - # Verify the warning - assert len(w) == 1 - assert "No coordinates found" in str( - w[-1].message) - expected = np.empty((1,u.atoms.n_atoms,3), dtype=np.float32) + expected = np.empty((1, u.atoms.n_atoms, 3), dtype=np.float32) expected[:] = np.nan assert_equal(u.trajectory.coordinate_array, expected) def test_compare_mol2reader(self): - universe = mda.Universe(mol2_mol()) + universe = mda.Universe(MolFactory.mol2_mol()) mol2 = mda.Universe(mol2_molecule) assert universe.trajectory.n_frames == mol2.trajectory.n_frames - assert_equal(universe.trajectory.ts.positions, + assert_equal(universe.trajectory.ts.positions, mol2.trajectory.ts.positions) - + + +@requires_rdkit +class TestRDKitConverter(object): + @pytest.fixture + def pdb(self): + return mda.Universe(PDB_full) + + @pytest.fixture + def mol2(self): + u = mda.Universe(mol2_molecule) + # add elements + elements = np.array([guess_atom_element(x) for x in u.atoms.types], + dtype=object) + u.add_TopologyAttr('elements', elements) + return u + + @pytest.fixture + def peptide(self): + u = mda.Universe(GRO) + elements = mda.topology.guessers.guess_types(u.atoms.names) + u.add_TopologyAttr('elements', elements) + return u.select_atoms("resid 2-12") + + @pytest.mark.parametrize("smi", ["[H]", "C", "O", "[He]"]) + def test_single_atom_mol(self, smi): + u = mda.Universe.from_smiles(smi, addHs=False, + generate_coordinates=False) + mol = u.atoms.convert_to("RDKIT") + assert mol.GetNumAtoms() == 1 + assert mol.GetAtomWithIdx(0).GetSymbol() == smi.strip("[]") + + @pytest.mark.parametrize("resname, n_atoms, n_fragments", [ + ("PRO", 14, 1), + ("ILE", 38, 1), + ("ALA", 20, 2), + ("GLY", 21, 3), + ]) + def test_mol_from_selection(self, peptide, resname, n_atoms, n_fragments): + mol = peptide.select_atoms("resname %s" % resname).convert_to("RDKIT") + assert n_atoms == mol.GetNumAtoms() + assert n_fragments == len(Chem.GetMolFrags(mol)) + + @pytest.mark.parametrize("sel_str, atom_index", [ + ("resid 1", 0), + ("resname LYS and name NZ", 1), + ("resid 34 and altloc B", 2), + ]) + def test_monomer_info(self, pdb, sel_str, atom_index): + sel = pdb.select_atoms(sel_str) + umol = sel.convert_to("RDKIT") + atom = umol.GetAtomWithIdx(atom_index) + mda_index = atom.GetIntProp("_MDAnalysis_index") + mi = atom.GetMonomerInfo() + + for mda_attr, rd_attr in RDATTRIBUTES.items(): + rd_value = getattr(mi, "Get%s" % rd_attr)() + if hasattr(sel, mda_attr): + mda_value = getattr(sel, mda_attr)[mda_index] + if mda_attr == "names": + rd_value = rd_value.strip() + assert rd_value == mda_value + + @pytest.mark.parametrize("rdmol", ["mol2_mol", "smiles_mol"], + indirect=True) + def test_identical_topology(self, rdmol): + u = mda.Universe(rdmol) + umol = u.atoms.convert_to("RDKIT") + assert rdmol.HasSubstructMatch(umol) and umol.HasSubstructMatch(rdmol) + u2 = mda.Universe(umol) + assert_equal(u.atoms.bonds, u2.atoms.bonds) + assert_equal(u.atoms.elements, u2.atoms.elements) + assert_equal(u.atoms.names, u2.atoms.names) + assert_almost_equal(u.atoms.positions, u2.atoms.positions, decimal=7) + + def test_raise_requires_elements(self): + u = mda.Universe(mol2_molecule) + with pytest.raises( + AttributeError, + match="`elements` attribute is required for the RDKitConverter" + ): + u.atoms.convert_to("RDKIT") + + def test_warn_guess_bonds(self): + u = mda.Universe(PDB_helix) + with pytest.warns(UserWarning, + match="No `bonds` attribute in this AtomGroup"): + u.atoms.convert_to("RDKIT") + + def test_warn_no_hydrogen(self): + u = mda.Universe.from_smiles("O=O") + with pytest.warns( + UserWarning, + match="No hydrogen atom could be found in the topology" + ): + u.atoms.convert_to("RDKIT") + + @pytest.mark.parametrize("attr, value, expected", [ + ("names", "C1", " C1 "), + ("names", "C12", " C12"), + ("names", "Cl1", "Cl1 "), + ("altLocs", "A", "A"), + ("chainIDs", "B", "B"), + ("icodes", "C", "C"), + ("occupancies", 0.5, 0.5), + ("resnames", "LIG", "LIG"), + ("resids", 123, 123), + ("segindices", 1, 1), + ("tempfactors", 0.8, 0.8), + ("bfactors", 0.8, 0.8), + ]) + def test_add_mda_attr_to_rdkit(self, attr, value, expected): + mi = Chem.AtomPDBResidueInfo() + _add_mda_attr_to_rdkit(attr, value, mi) + rdvalue = getattr(mi, "Get%s" % RDATTRIBUTES[attr])() + assert rdvalue == expected + + def test_bfactors_tempfactors_raises_error(self): + u = mda.Universe.from_smiles("C") + bfactors = np.array(u.atoms.n_atoms*[1.0], dtype=np.float32) + u.add_TopologyAttr('bfactors', bfactors) + u.add_TopologyAttr('tempfactors', bfactors) + with pytest.raises( + AttributeError, + match="Both `tempfactors` and `bfactors` attributes are present" + ): + u.atoms.convert_to("RDKIT") + + @pytest.mark.parametrize("idx", [0, 10, 42]) + def test_other_attributes(self, mol2, idx): + mol = mol2.atoms.convert_to("RDKIT") + rdatom = mol.GetAtomWithIdx(idx) + rdprops = rdatom.GetPropsAsDict() + mda_idx = int(rdprops["_MDAnalysis_index"]) + for prop in ["charge", "segid", "type"]: + rdprop = rdprops["_MDAnalysis_%s" % prop] + mdaprop = getattr(mol2.atoms[mda_idx], prop) + assert rdprop == mdaprop + + @pytest.mark.parametrize("sel_str", [ + "resname ALA", + "resname PRO and segid A", + ]) + def test_index_property(self, pdb, sel_str): + ag = pdb.select_atoms(sel_str) + mol = ag.convert_to("RDKIT") + expected = [i for i in range(len(ag))] + indices = sorted([a.GetIntProp("_MDAnalysis_index") + for a in mol.GetAtoms()]) + assert_equal(indices, expected) + + def test_assign_coordinates(self, pdb): + mol = pdb.atoms.convert_to("RDKIT") + positions = mol.GetConformer().GetPositions() + indices = sorted(mol.GetAtoms(), + key=lambda a: a.GetIntProp("_MDAnalysis_index")) + indices = [a.GetIdx() for a in indices] + assert_almost_equal(positions[indices], pdb.atoms.positions) + + def test_assign_stereochemistry(self, mol2): + umol = mol2.atoms.convert_to("RDKIT") + rdmol = Chem.MolFromMol2File(mol2_molecule, removeHs=False) + assert rdmol.HasSubstructMatch( + umol, useChirality=True) and umol.HasSubstructMatch( + rdmol, useChirality=True) + + def test_trajectory_coords(self): + u = mda.Universe.from_smiles( + "CCO", numConfs=3, rdkit_kwargs=dict(randomSeed=42)) + for ts in u.trajectory: + mol = u.atoms.convert_to("RDKIT") + positions = mol.GetConformer().GetPositions() + indices = sorted(mol.GetAtoms(), + key=lambda a: a.GetIntProp("_MDAnalysis_index")) + indices = [a.GetIdx() for a in indices] + assert_almost_equal(positions[indices], ts.positions) + + def test_nan_coords(self): + u = mda.Universe.from_smiles("CCO") + xyz = u.atoms.positions + xyz[0][2] = np.nan + u.atoms.positions = xyz + with pytest.warns(UserWarning, match="NaN detected"): + mol = u.atoms.convert_to("RDKIT") + with pytest.raises(ValueError, match="Bad Conformer Id"): + mol.GetConformer() + + def test_cache(self): + u = mda.Universe.from_smiles("CCO", numConfs=5) + ag = u.atoms + cache = mda.coordinates.RDKit.RDKitConverter._cache + previous_cache = None + for ts in u.trajectory: + mol = ag.convert_to("RDKIT") + if previous_cache: + # the cache shouldn't change when iterating on timesteps + assert cache == previous_cache + previous_cache = copy.deepcopy(cache) + # cached molecule shouldn't store coordinates + mol = list(cache.values())[0] + with pytest.raises(ValueError, match="Bad Conformer Id"): + mol.GetConformer() + # only 1 molecule should be cached + u = mda.Universe.from_smiles("C") + mol = u.atoms.convert_to("RDKIT") + assert len(cache) == 1 + assert cache != previous_cache + # converter with kwargs + rdkit_converter = mda.coordinates.RDKit.RDKitConverter().convert + # cache should depend on passed arguments + previous_cache = copy.deepcopy(cache) + mol = rdkit_converter(u.atoms, NoImplicit=False) + assert cache != previous_cache + # skip cache + mol = rdkit_converter(u.atoms, cache=False) + assert cache == {} + + +@requires_rdkit +class TestRDKitFunctions(object): + @pytest.mark.parametrize("smi, out", [ + ("C(-[H])(-[H])(-[H])-[H]", "C"), + ("[C](-[H])(-[H])-[C](-[H])-[H]", "C=C"), + ("[C]1(-[H])-[C](-[H])-[C](-[H])-[C](-[H])-[C](-[H])-[C]1(-[H])", + "c1ccccc1"), + ("C-[C](-[H])-[O]", "C(=O)C"), + ("[H]-[C](-[O])-[N](-[H])-[H]", "C(=O)N"), + ("[N]-[C]-[H]", "N#C"), + ("C-[C](-[O]-[H])-[O]", "CC(=O)O"), + ("[P](-[O]-[H])(-[O]-[H])(-[O]-[H])-[O]", "P(O)(O)(O)=O"), + ("[P](-[O]-[H])(-[O]-[H])(-[O])-[O]", "P([O-])(O)(O)=O"), + ("[P](-[O]-[H])(-[O])(-[O])-[O]", "P([O-])([O-])(O)=O"), + ("[P](-[O])(-[O])(-[O])-[O]", "P([O-])([O-])([O-])=O"), + ("[H]-[O]-[N]-[O]", "ON=O"), + ("[N]-[C]-[O]", "N#C[O-]"), + ]) + def test_infer_bond_orders(self, smi, out): + mol = Chem.MolFromSmiles(smi, sanitize=False) + mol.UpdatePropertyCache(strict=False) + _infer_bo_and_charges(mol) + Chem.SanitizeMol(mol) + mol = Chem.RemoveHs(mol) + molref = Chem.MolFromSmiles(out) + assert mol.HasSubstructMatch(molref) and molref.HasSubstructMatch( + mol), "{} != {}".format(Chem.MolToSmiles(mol), out) + + @pytest.mark.parametrize("smi, atom_idx, charge", [ + ("[C](-[H])(-[H])(-[H])-[O]", 4, -1), + ("[N]-[C]-[O]", 2, -1), + ("[N](-[H])(-[H])(-[H])-[H]", 0, 1), + ("C-[C](-[O])-[O]", 3, -1), + ]) + def test_infer_charges(self, smi, atom_idx, charge): + mol = Chem.MolFromSmiles(smi, sanitize=False) + mol.UpdatePropertyCache(strict=False) + _infer_bo_and_charges(mol) + Chem.SanitizeMol(mol) + assert mol.GetAtomWithIdx(atom_idx).GetFormalCharge() == charge + + @pytest.mark.parametrize("smi, out", [ + ("[S](-[O]-[H])(-[O]-[H])(-[O])-[O]", "S(=O)(=O)(O)O"), + ("[S](-[O]-[H])(-[O])(-[O])-[O]", "S(=O)(=O)([O-])O"), + ("[S](-[O])(-[O])(-[O])-[O]", "S(=O)(=O)([O-])[O-]"), + ("C-[N](-[H])-[C](-[N](-[H])-[H])-[N](-[H])-[H]", + "CNC(N)=[N+](-[H])-[H]"), + ("[O]-[C](-[H])-[C](-[H])-[H]", "C([O-])=C"), + ("C-[N](-[O])-[O]", "C[N+](=O)[O-]"), + ("C(-[N](-[O])-[O])-[N](-[O])-[O]", "C([N+](=O)[O-])[N+](=O)[O-]"), + ("C-[N](-[O])-[O].C-[N](-[O])-[O]", "C[N+](=O)[O-].C[N+](=O)[O-]"), + ("[C-](=O)-C", "[C](=O)-C"), + ("[H]-[N-]-C", "[H]-[N]-C"), + ("[O]-[C]1-[C](-[H])-[C](-[H])-[C](-[H])-[C](-[H])-[C](-[H])1", + "[O-]c1ccccc1"), + ("[O]-[C]1-[C](-[H])-[C](-[H])-[C](-[H])-[C]1-[O]", + "[O-]C1=CC=CC1=O"), + ("[H]-[C]-[C]-[C](-[H])-[C](-[H])-[H]", "C#CC=C"), + ("[H]-[C]-[C]-[C]-[C]-[H]", "C#CC#C"), + ]) + def test_standardize_patterns(self, smi, out): + mol = Chem.MolFromSmiles(smi, sanitize=False) + mol.UpdatePropertyCache(strict=False) + _infer_bo_and_charges(mol) + mol = _standardize_patterns(mol) + Chem.SanitizeMol(mol) + mol = Chem.RemoveHs(mol) + molref = Chem.MolFromSmiles(out) + assert mol.HasSubstructMatch(molref) and molref.HasSubstructMatch( + mol), "{} != {}".format(Chem.MolToSmiles(mol), out) + + @pytest.mark.parametrize("attr, value, getter", [ + ("index", 42, "GetIntProp"), + ("index", np.int(42), "GetIntProp"), + ("charge", 4.2, "GetDoubleProp"), + ("charge", np.float(4.2), "GetDoubleProp"), + ("type", "C.3", "GetProp"), + ]) + def test_set_atom_property(self, attr, value, getter): + atom = Chem.Atom(1) + prop = "_MDAnalysis_%s" % attr + _set_atom_property(atom, prop, value) + assert getattr(atom, getter)(prop) == value + + @pytest.mark.parametrize("rdmol, product, name", [ + ("dummy_reactant", "dummy_product", "props"), + ("dummy_reactant_noprops", "dummy_product", "noprops"), + ("dummy_reactant", "dummy_product_nomap", "nomap"), + ], indirect=["rdmol", "product"]) + def test_reassign_props_after_reaction(self, rdmol, product, name): + _reassign_props_after_reaction(rdmol, product) + atom = product.GetAtomWithIdx(0) + if name == "props": + assert atom.GetProp("foo") == "bar" + assert atom.GetIntProp("_MDAnalysis_index") == 1 + assert atom.GetDoubleProp("_MDAnalysis_charge") == 4.2 + assert atom.GetProp("_MDAnalysis_type") == "C.3" + with pytest.raises(KeyError, match="old_mapno"): + atom.GetIntProp("old_mapno") + with pytest.raises(KeyError, match="react_atom_idx"): + atom.GetUnsignedProp("react_atom_idx") + elif name == "noprops": + with pytest.raises(KeyError, match="old_mapno"): + atom.GetIntProp("old_mapno") + with pytest.raises(KeyError, match="react_atom_idx"): + atom.GetUnsignedProp("react_atom_idx") + elif name == "nomap": + with pytest.raises(KeyError, match="react_atom_idx"): + atom.GetUnsignedProp("react_atom_idx") + with pytest.raises(KeyError, match="_MDAnalysis_index"): + atom.GetIntProp("_MDAnalysis_index") + + @pytest.mark.parametrize("smi_in", [ + "c1ccc(cc1)-c1ccccc1-c1ccccc1", + "c1cc[nH]c1", + "c1ccc(cc1)-c1ccc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1", + "c1ccc2c(c1)c1ccccc1c1ccccc1c1ccccc1c1ccccc21", + "c1csc(c1)-c1ccoc1-c1cc[nH]c1", + "C1=C2C(=NC=N1)N=CN2", + "CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]", + "c1c[nH]c(c1)-c1ccc(s1)-c1ccoc1-c1c[nH]cc1-c1ccccc1", + "C=CC=CC=CC=CC=CC=C", + "NCCCCC([NH3+])C(=O)[O-]", + "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC=[NH+]C", + "C#CC=C", + ]) + def test_order_independant(self, smi_in): + # generate mol with hydrogens but without bond orders + ref = Chem.MolFromSmiles(smi_in) + template = Chem.AddHs(ref) + for atom in template.GetAtoms(): + atom.SetIsAromatic(False) + atom.SetFormalCharge(0) + for bond in template.GetBonds(): + bond.SetIsAromatic(False) + bond.SetBondType(Chem.BondType.SINGLE) + + # go through each possible starting atom + for a in template.GetAtoms(): + smi = Chem.MolToSmiles(template, rootedAtAtom=a.GetIdx()) + m = Chem.MolFromSmiles(smi, sanitize=False) + for atom in m.GetAtoms(): + atom.SetFormalCharge(0) + atom.SetNoImplicit(True) + m.UpdatePropertyCache(strict=False) + _infer_bo_and_charges(m) + m = _standardize_patterns(m) + Chem.SanitizeMol(m) + m = Chem.RemoveHs(m) + assert m.HasSubstructMatch(ref) and ref.HasSubstructMatch( + m), "Failed when starting from atom %s%d" % ( + a.GetSymbol(), a.GetIdx()) + + def test_warn_conjugated_max_iter(self): + smi = "[C-]C=CC=CC=CC=CC=CC=C[C-]" + mol = Chem.MolFromSmiles(smi) + with pytest.warns(UserWarning, + match="reasonable number of iterations"): + _rebuild_conjugated_bonds(mol, 2) From 45e56e8314c278e3eb98ed7a6029b74e7435e8be Mon Sep 17 00:00:00 2001 From: Richard Gowers Date: Tue, 25 Aug 2020 14:35:33 +0100 Subject: [PATCH 07/47] Faster name selections (#2755) * modified AtomNames topologyattr to include lookup table index * cheeky little optimisation * rework atom name selection to use lookup tables * Update topologyattrs.py * fixed test supplying integer as atom name really topologyattrs need to be statically typed and protective about this * Update test_topologyattrs.py * use dict-lookup string attrs EVERYWHERERE * removed some code duplication made protein selection faster, 48ms -> 0.5ms on GRO testfile * improved nucleic/backbone selections * Added explicit tests for Resnames topologyattr tests now provide str types for resnames/icodes * use fnmatchcase to be case sensitive * Update package/MDAnalysis/core/selection.py @jbarnoud's fix * apply suggestions from code review Co-authored-by: Irfan Alibay * added test for setting multiple segids at once Co-authored-by: Oliver Beckstein Co-authored-by: Irfan Alibay --- package/CHANGELOG | 3 + package/MDAnalysis/core/selection.py | 175 ++++++++++++--- package/MDAnalysis/core/topologyattrs.py | 207 +++++++++++++++--- .../core/test_atomselections.py | 2 +- .../MDAnalysisTests/core/test_segmentgroup.py | 18 ++ .../core/test_topologyattrs.py | 37 ++-- 6 files changed, 369 insertions(+), 73 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 9df19de4a28..5410e0f6153 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -45,6 +45,7 @@ Fixes * In hydrogenbonds.hbond_analysis.HydrogenbondAnalysis an AttributeError was thrown when finding D-H pairs via the topology if `hydrogens` was an empty AtomGroup (Issue #2848) + * Fixed performance regression on select_atoms for string selections (#2751) * Fixed the DMSParser, allowing the creation of multiple segids sharing residues with identical resids (Issue #1387, PR #2872) * H5MD files are now picklable with H5PYPicklable (Issue #2890, PR #2894) @@ -79,6 +80,8 @@ Enhancements * Added new kwargs `select_remove` and `select_protein` to analysis.dihedrals.Janin analysis to give user more fine grained control over selections (PR #2899) + * Improved performance of select_atoms on strings (e.g. name, type, resname) and + 'protein' selection (#2751 PR #2755) * Added an RDKit converter that works for any input with all hydrogens explicit in the topology (Issue #2468, PR #2775) diff --git a/package/MDAnalysis/core/selection.py b/package/MDAnalysis/core/selection.py index bdb156ff249..dc8747832ea 100644 --- a/package/MDAnalysis/core/selection.py +++ b/package/MDAnalysis/core/selection.py @@ -515,7 +515,7 @@ def apply(self, group): return group[mask] -class StringSelection(Selection): +class _ProtoStringSelection(Selection): """Selections based on text attributes .. versionchanged:: 1.0.0 @@ -530,11 +530,23 @@ def __init__(self, parser, tokens): @return_empty_on_apply def apply(self, group): - mask = np.zeros(len(group), dtype=bool) - for val in self.values: - values = getattr(group, self.field) - mask |= [fnmatch.fnmatch(x, val) for x in values] - return group[mask].unique + # rather than work on group.names, cheat and look at the lookup table + nmattr = getattr(group.universe._topology, self.field) + + matches = [] # list of passing indices + # iterate through set of known atom names, check which pass + for nm, ix in nmattr.namedict.items(): + if any(fnmatch.fnmatchcase(nm, val) for val in self.values): + matches.append(ix) + + # atomname indices for members of this group + nmidx = nmattr.nmidx[getattr(group, self.level)] + + return group[np.in1d(nmidx, matches)].unique + + +class StringSelection(_ProtoStringSelection): + level = 'ix' # operates on atom level attribute, i.e. '.ix' class AtomNameSelection(StringSelection): @@ -561,22 +573,27 @@ class AtomICodeSelection(StringSelection): field = 'icodes' -class ResidueNameSelection(StringSelection): +class _ResidueStringSelection(_ProtoStringSelection): + level= 'resindices' + + +class ResidueNameSelection(_ResidueStringSelection): """Select atoms based on 'resnames' attribute""" token = 'resname' field = 'resnames' -class MoleculeTypeSelection(StringSelection): +class MoleculeTypeSelection(_ResidueStringSelection): """Select atoms based on 'moltypes' attribute""" token = 'moltype' field = 'moltypes' -class SegmentNameSelection(StringSelection): +class SegmentNameSelection(_ProtoStringSelection): """Select atoms based on 'segids' attribute""" token = 'segid' field = 'segids' + level = 'segindices' class AltlocSelection(StringSelection): @@ -802,10 +819,15 @@ class ProteinSelection(Selection): See Also -------- :func:`MDAnalysis.lib.util.convert_aa_code` + + + .. versionchanged:: 2.0.0 + prot_res changed to set (from numpy array) + performance improved by ~100x on larger systems """ token = 'protein' - prot_res = np.array([ + prot_res = { # CHARMM top_all27_prot_lipid.rtf 'ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLN', 'GLU', 'GLY', 'HSD', 'HSE', 'HSP', 'ILE', 'LEU', 'LYS', 'MET', 'PHE', 'PRO', 'SER', 'THR', @@ -828,14 +850,20 @@ class ProteinSelection(Selection): 'CLEU', 'CILE', 'CVAL', 'CASF', 'CASN', 'CGLN', 'CARG', 'CHID', 'CHIE', 'CHIP', 'CTRP', 'CPHE', 'CTYR', 'CGLU', 'CASP', 'CLYS', 'CPRO', 'CCYS', 'CCYX', 'CMET', 'CME', 'ASF', - ]) + } def __init__(self, parser, tokens): pass def apply(self, group): - mask = np.in1d(group.resnames, self.prot_res) - return group[mask].unique + resname_attr = group.universe._topology.resnames + # which values in resname attr are in prot_res? + matches = [ix for (nm, ix) in resname_attr.namedict.items() + if nm in self.prot_res] + # index of each atom's resname + nmidx = resname_attr.nmidx[group.resindices] + # intersect atom's resname index and matches to prot_res + return group[np.in1d(nmidx, matches)].unique class NucleicSelection(Selection): @@ -850,23 +878,32 @@ class NucleicSelection(Selection): .. versionchanged:: 0.8 additional Gromacs selections + .. versionchanged:: 2.0.0 + nucl_res changed to set (from numpy array) + performance improved by ~100x on larger systems """ token = 'nucleic' - nucl_res = np.array([ + nucl_res = { 'ADE', 'URA', 'CYT', 'GUA', 'THY', 'DA', 'DC', 'DG', 'DT', 'RA', 'RU', 'RG', 'RC', 'A', 'T', 'U', 'C', 'G', 'DA5', 'DC5', 'DG5', 'DT5', 'DA3', 'DC3', 'DG3', 'DT3', 'RA5', 'RU5', 'RG5', 'RC5', 'RA3', 'RU3', 'RG3', 'RC3' - ]) + } def __init__(self, parser, tokens): pass def apply(self, group): - mask = np.in1d(group.resnames, self.nucl_res) + resnames = group.universe._topology.resnames + nmidx = resnames.nmidx[group.resindices] + + matches = [ix for (nm, ix) in resnames.namedict.items() + if nm in self.nucl_res] + mask = np.in1d(nmidx, matches) + return group[mask].unique @@ -875,14 +912,32 @@ class BackboneSelection(ProteinSelection): This excludes OT* on C-termini (which are included by, eg VMD's backbone selection). + + + .. versionchanged:: 2.0.0 + bb_atoms changed to set (from numpy array) + performance improved by ~100x on larger systems """ token = 'backbone' - bb_atoms = np.array(['N', 'CA', 'C', 'O']) + bb_atoms = {'N', 'CA', 'C', 'O'} def apply(self, group): - mask = np.in1d(group.names, self.bb_atoms) - mask &= np.in1d(group.resnames, self.prot_res) - return group[mask].unique + atomnames = group.universe._topology.names + resnames = group.universe._topology.resnames + + # filter by atom names + name_matches = [ix for (nm, ix) in atomnames.namedict.items() + if nm in self.bb_atoms] + nmidx = atomnames.nmidx[group.ix] + group = group[np.in1d(nmidx, name_matches)] + + # filter by resnames + resname_matches = [ix for (nm, ix) in resnames.namedict.items() + if nm in self.prot_res] + nmidx = resnames.nmidx[group.resindices] + group = group[np.in1d(nmidx, resname_matches)] + + return group.unique class NucleicBackboneSelection(NucleicSelection): @@ -890,14 +945,32 @@ class NucleicBackboneSelection(NucleicSelection): These atoms are only recognized if they are in a residue matched by the :class:`NucleicSelection`. + + + .. versionchanged:: 2.0.0 + bb_atoms changed to set (from numpy array) + performance improved by ~100x on larger systems """ token = 'nucleicbackbone' - bb_atoms = np.array(["P", "C5'", "C3'", "O3'", "O5'"]) + bb_atoms = {"P", "C5'", "C3'", "O3'", "O5'"} def apply(self, group): - mask = np.in1d(group.names, self.bb_atoms) - mask &= np.in1d(group.resnames, self.nucl_res) - return group[mask].unique + atomnames = group.universe._topology.names + resnames = group.universe._topology.resnames + + # filter by atom names + name_matches = [ix for (nm, ix) in atomnames.namedict.items() + if nm in self.bb_atoms] + nmidx = atomnames.nmidx[group.ix] + group = group[np.in1d(nmidx, name_matches)] + + # filter by resnames + resname_matches = [ix for (nm, ix) in resnames.namedict.items() + if nm in self.nucl_res] + nmidx = resnames.nmidx[group.resindices] + group = group[np.in1d(nmidx, resname_matches)] + + return group.unique class BaseSelection(NucleicSelection): @@ -907,29 +980,65 @@ class BaseSelection(NucleicSelection): 'N9', 'N7', 'C8', 'C5', 'C4', 'N3', 'C2', 'N1', 'C6', 'O6','N2','N6', 'O2','N4','O4','C5M' + + + .. versionchanged:: 2.0.0 + base_atoms changed to set (from numpy array) + performance improved by ~100x on larger systems """ token = 'nucleicbase' - base_atoms = np.array([ + base_atoms = { 'N9', 'N7', 'C8', 'C5', 'C4', 'N3', 'C2', 'N1', 'C6', 'O6', 'N2', 'N6', - 'O2', 'N4', 'O4', 'C5M']) + 'O2', 'N4', 'O4', 'C5M'} def apply(self, group): - mask = np.in1d(group.names, self.base_atoms) - mask &= np.in1d(group.resnames, self.nucl_res) - return group[mask].unique + atomnames = group.universe._topology.names + resnames = group.universe._topology.resnames + + # filter by atom names + name_matches = [ix for (nm, ix) in atomnames.namedict.items() + if nm in self.base_atoms] + nmidx = atomnames.nmidx[group.ix] + group = group[np.in1d(nmidx, name_matches)] + + # filter by resnames + resname_matches = [ix for (nm, ix) in resnames.namedict.items() + if nm in self.nucl_res] + nmidx = resnames.nmidx[group.resindices] + group = group[np.in1d(nmidx, resname_matches)] + + return group.unique class NucleicSugarSelection(NucleicSelection): """Contains all atoms with name C1', C2', C3', C4', O2', O4', O3'. + + + .. versionchanged:: 2.0.0 + sug_atoms changed to set (from numpy array) + performance improved by ~100x on larger systems """ token = 'nucleicsugar' - sug_atoms = np.array(["C1'", "C2'", "C3'", "C4'", "O4'"]) + sug_atoms = {"C1'", "C2'", "C3'", "C4'", "O4'"} def apply(self, group): - mask = np.in1d(group.names, self.sug_atoms) - mask &= np.in1d(group.resnames, self.nucl_res) - return group[mask].unique + atomnames = group.universe._topology.names + resnames = group.universe._topology.resnames + + # filter by atom names + name_matches = [ix for (nm, ix) in atomnames.namedict.items() + if nm in self.sug_atoms] + nmidx = atomnames.nmidx[group.ix] + group = group[np.in1d(nmidx, name_matches)] + + # filter by resnames + resname_matches = [ix for (nm, ix) in resnames.namedict.items() + if nm in self.nucl_res] + nmidx = resnames.nmidx[group.resindices] + group = group[np.in1d(nmidx, resname_matches)] + + return group.unique class PropertySelection(Selection): diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index c600ada3eb1..a591f09cb3a 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -473,8 +473,65 @@ def _gen_initial_values(na, nr, ns): return np.arange(1, na + 1) +class _AtomStringAttr(AtomAttr): + def __init__(self, vals, guessed=False): + self._guessed = guessed + + self.namedict = dict() # maps str to nmidx + name_lookup = [] # maps idx to str + # eg namedict['O'] = 5 & name_lookup[5] = 'O' + + self.nmidx = np.zeros_like(vals, dtype=int) # the lookup for each atom + # eg Atom 5 is 'C', so nmidx[5] = 7, where name_lookup[7] = 'C' + + for i, val in enumerate(vals): + try: + self.nmidx[i] = self.namedict[val] + except KeyError: + nextidx = len(self.namedict) + self.namedict[val] = nextidx + name_lookup.append(val) + + self.nmidx[i] = nextidx + + self.name_lookup = np.array(name_lookup, dtype=object) + self.values = self.name_lookup[self.nmidx] + + @staticmethod + def _gen_initial_values(na, nr, ns): + return np.array(['' for _ in range(na)], dtype=object) + + @_check_length + def set_atoms(self, ag, values): + newnames = [] + + # two possibilities, either single value given, or one per Atom + if isinstance(values, str): + try: + newidx = self.namedict[values] + except KeyError: + newidx = len(self.namedict) + self.namedict[values] = newidx + newnames.append(values) + else: + newidx = np.zeros_like(values, dtype=int) + for i, val in enumerate(values): + try: + newidx[i] = self.namedict[val] + except KeyError: + nextidx = len(self.namedict) + self.namedict[val] = nextidx + newnames.append(val) + newidx[i] = nextidx + + self.nmidx[ag.ix] = newidx # newidx either single value or same size array + if newnames: + self.name_lookup = np.concatenate([self.name_lookup, newnames]) + self.values = self.name_lookup[self.nmidx] + + # TODO: update docs to property doc -class Atomnames(AtomAttr): +class Atomnames(_AtomStringAttr): """Name for each atom. """ attrname = 'names' @@ -483,10 +540,6 @@ class Atomnames(AtomAttr): dtype = object transplants = defaultdict(list) - @staticmethod - def _gen_initial_values(na, nr, ns): - return np.array(['' for _ in range(na)], dtype=object) - def phi_selection(residue, c_name='C', n_name='N', ca_name='CA'): """Select AtomGroup corresponding to the phi protein backbone dihedral C'-N-CA-C. @@ -958,20 +1011,16 @@ def chi1_selections(residues, n_name='N', ca_name='CA', cb_name='CB', # TODO: update docs to property doc -class Atomtypes(AtomAttr): +class Atomtypes(_AtomStringAttr): """Type for each atom""" attrname = 'types' singular = 'type' per_object = 'atom' dtype = object - @staticmethod - def _gen_initial_values(na, nr, ns): - return np.array(['' for _ in range(na)], dtype=object) - # TODO: update docs to property doc -class Elements(AtomAttr): +class Elements(_AtomStringAttr): """Element for each atom""" attrname = 'elements' singular = 'element' @@ -995,7 +1044,7 @@ def _gen_initial_values(na, nr, ns): return np.zeros(na) -class RecordTypes(AtomAttr): +class RecordTypes(_AtomStringAttr): """For PDB-like formats, indicates if ATOM or HETATM Defaults to 'ATOM' @@ -1013,7 +1062,7 @@ def _gen_initial_values(na, nr, ns): return np.array(['ATOM'] * na, dtype=object) -class ChainIDs(AtomAttr): +class ChainIDs(_AtomStringAttr): """ChainID per atom Note @@ -1025,10 +1074,6 @@ class ChainIDs(AtomAttr): per_object = 'atom' dtype = object - @staticmethod - def _gen_initial_values(na, nr, ns): - return np.array(['' for _ in range(na)], dtype=object) - class Tempfactors(AtomAttr): """Tempfactor for atoms""" @@ -1574,7 +1619,7 @@ def _gen_initial_values(na, nr, ns): # TODO: update docs to property doc -class AltLocs(AtomAttr): +class AltLocs(_AtomStringAttr): """AltLocs for each atom""" attrname = 'altLocs' singular = 'altLoc' @@ -1727,8 +1772,65 @@ def _gen_initial_values(na, nr, ns): return np.arange(1, nr + 1) +class _ResidueStringAttr(ResidueAttr): + def __init__(self, vals, guessed=False): + self._guessed = guessed + + self.namedict = dict() # maps str to nmidx + name_lookup = [] # maps idx to str + # eg namedict['O'] = 5 & name_lookup[5] = 'O' + + self.nmidx = np.zeros_like(vals, dtype=int) # the lookup for each atom + # eg Atom 5 is 'C', so nmidx[5] = 7, where name_lookup[7] = 'C' + + for i, val in enumerate(vals): + try: + self.nmidx[i] = self.namedict[val] + except KeyError: + nextidx = len(self.namedict) + self.namedict[val] = nextidx + name_lookup.append(val) + + self.nmidx[i] = nextidx + + self.name_lookup = np.array(name_lookup, dtype=object) + self.values = self.name_lookup[self.nmidx] + + @staticmethod + def _gen_initial_values(na, nr, ns): + return np.array(['' for _ in range(nr)], dtype=object) + + @_check_length + def set_residues(self, rg, values): + newnames = [] + + # two possibilities, either single value given, or one per Atom + if isinstance(values, str): + try: + newidx = self.namedict[values] + except KeyError: + newidx = len(self.namedict) + self.namedict[values] = newidx + newnames.append(values) + else: + newidx = np.zeros_like(values, dtype=int) + for i, val in enumerate(values): + try: + newidx[i] = self.namedict[val] + except KeyError: + nextidx = len(self.namedict) + self.namedict[val] = nextidx + newnames.append(val) + newidx[i] = nextidx + + self.nmidx[rg.ix] = newidx # newidx either single value or same size array + if newnames: + self.name_lookup = np.concatenate([self.name_lookup, newnames]) + self.values = self.name_lookup[self.nmidx] + + # TODO: update docs to property doc -class Resnames(ResidueAttr): +class Resnames(_ResidueStringAttr): attrname = 'resnames' singular = 'resname' transplants = defaultdict(list) @@ -1847,18 +1949,14 @@ def _gen_initial_values(na, nr, ns): return np.arange(1, nr + 1) -class ICodes(ResidueAttr): +class ICodes(_ResidueStringAttr): """Insertion code for Atoms""" attrname = 'icodes' singular = 'icode' dtype = object - @staticmethod - def _gen_initial_values(na, nr, ns): - return np.array(['' for _ in range(nr)], dtype=object) - -class Moltypes(ResidueAttr): +class Moltypes(_ResidueStringAttr): """Name of the molecule type Two molecules that share a molecule type share a common template topology. @@ -1910,8 +2008,65 @@ def set_segments(self, sg, values): self.values[sg.ix] = values +class _SegmentStringAttr(SegmentAttr): + def __init__(self, vals, guessed=False): + self._guessed = guessed + + self.namedict = dict() # maps str to nmidx + name_lookup = [] # maps idx to str + # eg namedict['O'] = 5 & name_lookup[5] = 'O' + + self.nmidx = np.zeros_like(vals, dtype=int) # the lookup for each atom + # eg Atom 5 is 'C', so nmidx[5] = 7, where name_lookup[7] = 'C' + + for i, val in enumerate(vals): + try: + self.nmidx[i] = self.namedict[val] + except KeyError: + nextidx = len(self.namedict) + self.namedict[val] = nextidx + name_lookup.append(val) + + self.nmidx[i] = nextidx + + self.name_lookup = np.array(name_lookup, dtype=object) + self.values = self.name_lookup[self.nmidx] + + @staticmethod + def _gen_initial_values(na, nr, ns): + return np.array(['' for _ in range(nr)], dtype=object) + + @_check_length + def set_segments(self, sg, values): + newnames = [] + + # two possibilities, either single value given, or one per Atom + if isinstance(values, str): + try: + newidx = self.namedict[values] + except KeyError: + newidx = len(self.namedict) + self.namedict[values] = newidx + newnames.append(values) + else: + newidx = np.zeros_like(values, dtype=int) + for i, val in enumerate(values): + try: + newidx[i] = self.namedict[val] + except KeyError: + nextidx = len(self.namedict) + self.namedict[val] = nextidx + newnames.append(val) + newidx[i] = nextidx + + self.nmidx[sg.ix] = newidx # newidx either single value or same size array + if newnames: + self.name_lookup = np.concatenate([self.name_lookup, newnames]) + self.values = self.name_lookup[self.nmidx] + + # TODO: update docs to property doc -class Segids(SegmentAttr): +class Segids(_SegmentStringAttr): attrname = 'segids' singular = 'segid' transplants = defaultdict(list) diff --git a/testsuite/MDAnalysisTests/core/test_atomselections.py b/testsuite/MDAnalysisTests/core/test_atomselections.py index b7d0f515b7f..4042bb84820 100644 --- a/testsuite/MDAnalysisTests/core/test_atomselections.py +++ b/testsuite/MDAnalysisTests/core/test_atomselections.py @@ -74,7 +74,7 @@ def test_protein(self, universe): sorted(universe.select_atoms('segid 4AKE').indices), "selected protein is not the same as auto-generated protein segment s4AKE") - @pytest.mark.parametrize('resname', MDAnalysis.core.selection.ProteinSelection.prot_res) + @pytest.mark.parametrize('resname', sorted(MDAnalysis.core.selection.ProteinSelection.prot_res)) def test_protein_resnames(self, resname): u = make_Universe(('resnames',)) # set half the residues' names to the resname we're testing diff --git a/testsuite/MDAnalysisTests/core/test_segmentgroup.py b/testsuite/MDAnalysisTests/core/test_segmentgroup.py index 3f0c251e543..546c5ad44cf 100644 --- a/testsuite/MDAnalysisTests/core/test_segmentgroup.py +++ b/testsuite/MDAnalysisTests/core/test_segmentgroup.py @@ -88,6 +88,24 @@ def test_set_segid_updates_(universe): err_msg="old selection was not changed in place after set_segid") +def test_set_segids_many(): + u = mda.Universe.empty(n_atoms=6, n_residues=2, n_segments=2, + atom_resindex=[0, 0, 0, 1, 1, 1], residue_segindex=[0,1]) + u.add_TopologyAttr('segids', ['A', 'B']) + + # universe with 2 segments, A and B + + u.segments.segids = ['X', 'Y'] + + assert u.segments[0].segid == 'X' + assert u.segments[1].segid == 'Y' + + assert len(u.select_atoms('segid A')) == 0 + assert len(u.select_atoms('segid B')) == 0 + assert len(u.select_atoms('segid X')) == 3 + assert len(u.select_atoms('segid Y')) == 3 + + def test_atom_order(universe): assert_equal(universe.segments.atoms.indices, sorted(universe.segments.atoms.indices)) diff --git a/testsuite/MDAnalysisTests/core/test_topologyattrs.py b/testsuite/MDAnalysisTests/core/test_topologyattrs.py index 6fa082b3b3f..270491514af 100644 --- a/testsuite/MDAnalysisTests/core/test_topologyattrs.py +++ b/testsuite/MDAnalysisTests/core/test_topologyattrs.py @@ -93,6 +93,7 @@ class TestAtomAttr(TopologyAttrMixin): """ values = np.array([7, 3, 69, 9993, 84, 194, 263, 501, 109, 5873]) + single_value = 567 attrclass = tpattrs.AtomAttr def test_set_atom_VE(self): @@ -112,8 +113,9 @@ def test_get_atoms(self, attr): def test_set_atoms_singular(self, attr): # set len 2 Group to len 1 value dg = DummyGroup([3, 7]) - attr.set_atoms(dg, 567) - assert_equal(attr.get_atoms(dg), np.array([567, 567])) + attr.set_atoms(dg, self.single_value) + assert_equal(attr.get_atoms(dg), + np.array([self.single_value, self.single_value])) def test_set_atoms_plural(self, attr): # set len 2 Group to len 2 values @@ -175,6 +177,7 @@ def test_cant_set_segment_indices(self, u): class TestAtomnames(TestAtomAttr): values = np.array(['O', 'C', 'CA', 'N', 'CB', 'CG', 'CD', 'NA', 'CL', 'OW'], dtype=np.object) + single_value = 'Ca2' attrclass = tpattrs.Atomnames @@ -206,18 +209,19 @@ class TestResidueAttr(TopologyAttrMixin): """Test residue-level TopologyAttrs. """ + single_value = 2 values = np.array([15.2, 395.6, 0.1, 9.8]) attrclass = tpattrs.ResidueAttr - def test_set_residue_VE(self): - u = make_Universe(('resnames',)) - res = u.residues[0] + def test_set_residue_VE(self, universe): + # setting e.g. resname to 2 values should fail with VE + res = universe.residues[0] with pytest.raises(ValueError): - setattr(res, 'resname', ['wrong', 'length']) + setattr(res, self.attrclass.singular, self.values[:2]) def test_get_atoms(self, attr): assert_equal(attr.get_atoms(DummyGroup([7, 3, 9])), - self.values[[3, 2, 2]]) + self.values[[3, 2, 2]]) def test_get_atom(self, universe): attr = getattr(universe.atoms[0], self.attrclass.singular) @@ -225,14 +229,14 @@ def test_get_atom(self, universe): def test_get_residues(self, attr): assert_equal(attr.get_residues(DummyGroup([1, 2, 1, 3])), - self.values[[1, 2, 1, 3]]) + self.values[[1, 2, 1, 3]]) def test_set_residues_singular(self, attr): dg = DummyGroup([3, 0, 1]) - attr.set_residues(dg, 2) + attr.set_residues(dg, self.single_value) - assert_almost_equal(attr.get_residues(dg), - np.array([2, 2, 2])) + assert_equal(attr.get_residues(dg), + np.array([self.single_value]*3, dtype=self.values.dtype)) def test_set_residues_plural(self, attr): attr.set_residues(DummyGroup([3, 0, 1]), @@ -254,10 +258,17 @@ def test_get_segments(self, attr): assert_equal(attr.get_segments(DummyGroup([0, 1, 1])), [self.values[[0, 3]], self.values[[1, 2]], self.values[[1, 2]]]) -class TestICodes(TestResidueAttr): - values = np.array(['a', 'b', '', 'd']) + +class TestResnames(TestResidueAttr): + attrclass = tpattrs.Resnames + single_value = 'xyz' + values = np.array(['a', 'b', '', 'd'], dtype=object) + + +class TestICodes(TestResnames): attrclass = tpattrs.ICodes + class TestResids(TestResidueAttr): values = np.array([10, 11, 18, 20]) attrclass = tpattrs.Resids From 84d2275836e03ac648a8b70b36361ab8066d9120 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 28 Aug 2020 03:26:10 +1000 Subject: [PATCH 08/47] updated function signatures --- package/CHANGELOG | 1 + package/MDAnalysis/core/universe.py | 39 +++++++---------------------- 2 files changed, 10 insertions(+), 30 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 5410e0f6153..c9293f8599b 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -108,6 +108,7 @@ Changes * Sets the minimal RDKit version for CI to 2020.03.1 (Issue #2827, PR #2831) * Removes deprecated waterdynamics.HydrogenBondLifetimes (PR #2842) * Make NeighborSearch return empty atomgroup, residue, segments instead of list (Issue #2892, PR #2907) + * Updated Universe creation function signatures to named arguments (Issue #2921) Deprecations diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index cbf8041359a..d16b4955527 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -138,11 +138,8 @@ def _topology_from_file_like(topology_file, topology_format=None, "Error: {2}".format(topology_file, parser, err)) return topology -# py3 TODO -#def _resolve_formats(*coordinates, format=None, topology_format=None): -def _resolve_formats(*coordinates, **kwargs): - format = kwargs.get('format', None) - topology_format = kwargs.get('topology_format', None) + +def _resolve_formats(*coordinates, format=None, topology_format=None): if not coordinates: if format is None: format = topology_format @@ -150,15 +147,9 @@ def _resolve_formats(*coordinates, **kwargs): topology_format = format return format, topology_format -# py3 TODO -#def _resolve_coordinates(filename, *coordinates, format=None, -# all_coordinates=False): -def _resolve_coordinates(*args, **kwargs): - filename = args[0] - coordinates = args[1:] - format = kwargs.get('format', None) - all_coordinates = kwargs.get('all_coordinates', False) +def _resolve_coordinates(filename, *coordinates, format=None, + all_coordinates=False): if all_coordinates or not coordinates and filename is not None: try: get_reader_for(filename, format=format) @@ -287,6 +278,7 @@ class Universe(object): :mod:`ChainReader`, which contains the functionality to treat independent trajectory files as a single virtual trajectory. + **kwargs: extra arguments are passed to the topology parser. Attributes ---------- @@ -310,23 +302,10 @@ class Universe(object): ``topology`` and ``trajectory`` are reserved upon unpickle. """ -# Py3 TODO -# def __init__(self, topology=None, *coordinates, all_coordinates=False, -# format=None, topology_format=None, transformations=None, -# guess_bonds=False, vdwradii=None, -# in_memory=False, in_memory_step=1, -# **kwargs): - def __init__(self, *args, **kwargs): - topology = args[0] if args else None - coordinates = args[1:] - all_coordinates = kwargs.pop('all_coordinates', False) - format = kwargs.pop('format', None) - topology_format = kwargs.pop('topology_format', None) - transformations = kwargs.pop('transformations', None) - guess_bonds = kwargs.pop('guess_bonds', False) - vdwradii = kwargs.pop('vdwradii', None) - in_memory = kwargs.pop('in_memory', False) - in_memory_step = kwargs.pop('in_memory_step', 1) + def __init__(self, topology=None, *coordinates, all_coordinates=False, + format=None, topology_format=None, transformations=None, + guess_bonds=False, vdwradii=None, in_memory=False, + in_memory_step=1, **kwargs): self._trajectory = None # managed attribute holding Reader self._cache = {} From 3e6b38cb14c7deca7201b48b3a054404a0e1def8 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Thu, 27 Aug 2020 18:30:57 +0100 Subject: [PATCH 09/47] Remove as_Universe (Issue #2920) (#2922) - Removes `as_Universe` from MDAnalysis.core.universe - LeafletFinder no longer accepts paths to files as Universes --- package/CHANGELOG | 3 +++ package/MDAnalysis/__init__.py | 4 ++-- package/MDAnalysis/analysis/leaflet.py | 13 ++++++++----- package/MDAnalysis/core/universe.py | 26 -------------------------- testsuite/MDAnalysisTests/test_api.py | 7 +++++-- 5 files changed, 18 insertions(+), 35 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 5410e0f6153..8c5f6f69d8d 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -86,6 +86,9 @@ Enhancements explicit in the topology (Issue #2468, PR #2775) Changes + * removes deprecated `as_Universe` function from MDAnalysis.core.universe, + as a result :class:`MDAnalysis.analysis.leaflet.LeafletFinder` now only + accepts Universes for its `universe` argument (Issue #2920) * deprecated NumPy type aliases have been replaced with their actual types (see upstream NumPy PR 14882), and our pytest configuration will raise an error for any violation when testing with development NumPy builds diff --git a/package/MDAnalysis/__init__.py b/package/MDAnalysis/__init__.py index 49307f2df84..3e67264d30c 100644 --- a/package/MDAnalysis/__init__.py +++ b/package/MDAnalysis/__init__.py @@ -150,7 +150,7 @@ """ -__all__ = ['Universe', 'as_Universe', 'Writer', 'fetch_mmtf', +__all__ = ['Universe', 'Writer', 'fetch_mmtf', 'AtomGroup', 'ResidueGroup', 'SegmentGroup'] import logging @@ -202,7 +202,7 @@ from . import units # Bring some often used objects into the current namespace -from .core.universe import Universe, as_Universe, Merge +from .core.universe import Universe, Merge from .core.groups import AtomGroup, ResidueGroup, SegmentGroup from .coordinates.core import writer as Writer diff --git a/package/MDAnalysis/analysis/leaflet.py b/package/MDAnalysis/analysis/leaflet.py index b9416a381c7..1749faf593d 100644 --- a/package/MDAnalysis/analysis/leaflet.py +++ b/package/MDAnalysis/analysis/leaflet.py @@ -93,9 +93,8 @@ class LeafletFinder(object): Parameters ---------- - universe : Universe or str - :class:`MDAnalysis.Universe` or a file name (e.g., in PDB or - GRO format) + universe : Universe + :class:`~MDAnalysis.core.universe.Universe` object. select : AtomGroup or str A AtomGroup instance or a :meth:`Universe.select_atoms` selection string @@ -119,7 +118,8 @@ class LeafletFinder(object): consecutively, starting at 0. To obtain the atoms in the input structure use :meth:`LeafletFinder.groups`:: - L = LeafletFinder(PDB, 'name P*') + u_PDB = mda.Universe(PDB) + L = LeafletFinder(u_PDB, 'name P*') leaflet0 = L.groups(0) leaflet1 = L.groups(1) @@ -132,12 +132,15 @@ class LeafletFinder(object): leaflet0.residues.atoms + .. versionchanged:: 1.0.0 Changed `selection` keyword to `select` + .. versionchanged:: 2.0.0 + The universe keyword no longer accepts non-Universe arguments. Please + create a :class:`~MDAnalysis.core.universe.Universe` first. """ def __init__(self, universe, select, cutoff=15.0, pbc=False, sparse=None): - universe = core.universe.as_Universe(universe) self.universe = universe self.selectionstring = select if isinstance(self.selectionstring, core.groups.AtomGroup): diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index cbf8041359a..9c3ac4c859b 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1324,32 +1324,6 @@ def from_smiles(cls, smiles, sanitize=True, addHs=True, return cls(mol, **kwargs) -# TODO: what is the point of this function??? -def as_Universe(*args, **kwargs): - """Return a universe from the input arguments. - - 1. If the first argument is a universe, just return it:: - - as_Universe(universe) --> universe - - 2. Otherwise try to build a universe from the first or the first - and second argument:: - - as_Universe(PDB, **kwargs) --> Universe(PDB, **kwargs) - as_Universe(PSF, DCD, **kwargs) --> Universe(PSF, DCD, **kwargs) - as_Universe(*args, **kwargs) --> Universe(*args, **kwargs) - - Returns - ------- - :class:`~MDAnalysis.core.groups.Universe` - """ - if len(args) == 0: - raise TypeError("as_Universe() takes at least one argument (%d given)" % len(args)) - elif len(args) == 1 and isinstance(args[0], Universe): - return args[0] - return Universe(*args, **kwargs) - - def Merge(*args): """Create a new new :class:`Universe` from one or more :class:`~MDAnalysis.core.groups.AtomGroup` instances. diff --git a/testsuite/MDAnalysisTests/test_api.py b/testsuite/MDAnalysisTests/test_api.py index 752fb516953..211865db985 100644 --- a/testsuite/MDAnalysisTests/test_api.py +++ b/testsuite/MDAnalysisTests/test_api.py @@ -26,23 +26,26 @@ import MDAnalysis as mda + def test_Universe(): assert mda.Universe is mda.core.universe.Universe -def test_as_Universe(): - assert mda.as_Universe is mda.core.universe.as_Universe def test_fetch_mmtf(): assert mda.fetch_mmtf is mda.coordinates.MMTF.fetch_mmtf + def test_Writer(): assert mda.Writer is mda.coordinates.core.writer + def test_AtomGroup(): assert mda.AtomGroup is mda.core.groups.AtomGroup + def test_ResidueGroup(): assert mda.ResidueGroup is mda.core.groups.ResidueGroup + def test_SegmentGroup(): assert mda.SegmentGroup is mda.core.groups.SegmentGroup From b2b7bcbdf4e2fe4e221d5e67842c90cf317375e5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?C=C3=A9dric=20Bouysset?= Date: Sat, 29 Aug 2020 04:36:08 +0200 Subject: [PATCH 10/47] Add SMARTS selection (#2883) Towards #2468 ## Work done in this PR Adds a new SMARTS based selection which uses the RDKit converter. --- package/MDAnalysis/core/groups.py | 6 +++ package/MDAnalysis/core/selection.py | 54 +++++++++++++++++++ .../source/documentation_pages/selections.rst | 6 +++ .../core/test_atomselections.py | 31 ++++++++++- 4 files changed, 95 insertions(+), 2 deletions(-) diff --git a/package/MDAnalysis/core/groups.py b/package/MDAnalysis/core/groups.py index 31f6da06f71..5359f11bf71 100644 --- a/package/MDAnalysis/core/groups.py +++ b/package/MDAnalysis/core/groups.py @@ -2737,6 +2737,10 @@ def select_atoms(self, sel, *othersel, **selgroups): record_type *record_type* for selecting either ATOM or HETATM from PDB-like files. e.g. ``select_atoms('name CA and not record_type HETATM')`` + smarts *SMARTS-query* + select atoms using Daylight's SMARTS queries, e.g. ``smarts + [#7;R]`` to find nitrogen atoms in rings. Requires RDKit. + All matches (max 1000) are combined as a unique match **Boolean** @@ -2883,6 +2887,8 @@ def select_atoms(self, sel, *othersel, **selgroups): equivalent ``global group`` selection. Removed flags affecting default behaviour for periodic selections; periodic are now on by default (as with default flags) + .. versionchanged:: 2.0.0 + Added the *smarts* selection. """ if not sel: diff --git a/package/MDAnalysis/core/selection.py b/package/MDAnalysis/core/selection.py index dc8747832ea..dfb25e1c44a 100644 --- a/package/MDAnalysis/core/selection.py +++ b/package/MDAnalysis/core/selection.py @@ -617,6 +617,60 @@ def apply(self, group): return group[group.aromaticities].unique +class SmartsSelection(Selection): + """Select atoms based on SMARTS queries. + + Uses RDKit to run the query and converts the result to MDAnalysis. + Supports chirality. + """ + token = 'smarts' + + def __init__(self, parser, tokens): + # The parser will add spaces around parentheses and then split the + # selection based on spaces to create the tokens + # If the input SMARTS query contained parentheses, the query will be + # split because of that and we need to reconstruct it + # We also need to keep the parentheses that are not part of the smarts + # query intact + pattern = [] + counter = {"(": 0, ")": 0} + # loop until keyword but ignore parentheses as a keyword + while tokens[0] in ["(", ")"] or not is_keyword(tokens[0]): + # keep track of the number of open and closed parentheses + if tokens[0] in ["(", ")"]: + counter[tokens[0]] += 1 + # if the char is a closing ")" but there's no corresponding + # open "(" then we've reached then end of the smarts query and + # the current token ")" is part of a grouping parenthesis + if tokens[0] == ")" and counter["("] < (counter[")"]): + break + # add the token to the pattern and remove it from the tokens + val = tokens.popleft() + pattern.append(val) + self.pattern = "".join(pattern) + + def apply(self, group): + try: + from rdkit import Chem + except ImportError: + raise ImportError("RDKit is required for SMARTS-based atom " + "selection but it's not installed. Try " + "installing it with \n" + "conda install -c conda-forge rdkit") + pattern = Chem.MolFromSmarts(self.pattern) + if not pattern: + raise ValueError(f"{self.pattern!r} is not a valid SMARTS query") + mol = group.convert_to("RDKIT") + matches = mol.GetSubstructMatches(pattern, useChirality=True) + # convert rdkit indices to mdanalysis' + indices = [ + mol.GetAtomWithIdx(idx).GetIntProp("_MDAnalysis_index") + for match in matches for idx in match] + # create boolean mask for atoms based on index + mask = np.in1d(range(group.n_atoms), np.unique(indices)) + return group[mask] + + class ResidSelection(Selection): """Select atoms based on numerical fields diff --git a/package/doc/sphinx/source/documentation_pages/selections.rst b/package/doc/sphinx/source/documentation_pages/selections.rst index 80dc3aa8b60..88a06924998 100644 --- a/package/doc/sphinx/source/documentation_pages/selections.rst +++ b/package/doc/sphinx/source/documentation_pages/selections.rst @@ -99,6 +99,12 @@ moltype *molecule-type* select by molecule type, e.g. ``moltype Protein_A``. At the moment, only the TPR format defines the molecule type. +smarts *SMARTS-query* + select atoms using Daylight's SMARTS queries, e.g. ``smarts [#7;R]`` to + find nitrogen atoms in rings. Requires RDKit. All matches (max 1000) are + combined as a unique match. + + Pattern matching ---------------- diff --git a/testsuite/MDAnalysisTests/core/test_atomselections.py b/testsuite/MDAnalysisTests/core/test_atomselections.py index 4042bb84820..d0768e499a6 100644 --- a/testsuite/MDAnalysisTests/core/test_atomselections.py +++ b/testsuite/MDAnalysisTests/core/test_atomselections.py @@ -42,6 +42,7 @@ TRZ_psf, TRZ, PDB_icodes, PDB_HOLE, + PDB_helix, ) from MDAnalysisTests import make_Universe @@ -526,17 +527,43 @@ def u(self): u = MDAnalysis.Universe.from_smiles(smi, addHs=False, generate_coordinates=False) return u - + + @pytest.fixture + def u2(self): + u = MDAnalysis.Universe.from_smiles("Nc1cc(C[C@H]([O-])C=O)c[nH]1") + return u + @pytest.mark.parametrize("sel_str, n_atoms", [ ("aromatic", 5), ("not aromatic", 1), ("type N and aromatic", 1), ("type C and aromatic", 4), ]) - def test_selection(self, u, sel_str, n_atoms): + def test_aromatic_selection(self, u, sel_str, n_atoms): sel = u.select_atoms(sel_str) assert sel.n_atoms == n_atoms + @pytest.mark.parametrize("sel_str, indices", [ + ("smarts n", [10]), + ("smarts [#7]", [0, 10]), + ("smarts a", [1, 2, 3, 9, 10]), + ("smarts c", [1, 2, 3, 9]), + ("smarts [*-]", [6]), + ("smarts [$([!#1]);$([!R][R])]", [0, 4]), + ("smarts [$([C@H](-[CH2])(-[O-])-C=O)]", [5]), + ("smarts [$([C@@H](-[CH2])(-[O-])-C=O)]", []), + ("smarts a and type C", [1, 2, 3, 9]), + ("(smarts a) and (type C)", [1, 2, 3, 9]), + ("smarts a and type N", [10]), + ]) + def test_smarts_selection(self, u2, sel_str, indices): + sel = u2.select_atoms(sel_str) + assert_equal(sel.indices, indices) + + def test_invalid_smarts_sel_raises_error(self, u2): + with pytest.raises(ValueError, match="not a valid SMARTS"): + u2.select_atoms("smarts foo") + class TestSelectionsNucleicAcids(object): @pytest.fixture(scope='class') From 2c5e3859b9ecaa618b634b74307579f38af472c6 Mon Sep 17 00:00:00 2001 From: Yuxuan Zhuang Date: Tue, 8 Sep 2020 02:55:51 +0200 Subject: [PATCH 11/47] Refactor Transformations from closure into class (#2859) * Fixes #2860 * refactor transformations from closure into class (necessary so that a Universe with transformations can be pickled). * change universe pickling to `__reduce__` (instead of `__setstate__`/`__getstate__`, which did not work with transformations) * add test for pickling a Universe with transformations * update docs for transformations - examples (written as class) - deprecate transformations as closures (still works but cannot be pickled due to limitations in Python's pickle module) * update changelog --- package/CHANGELOG | 4 +- package/MDAnalysis/core/universe.py | 20 +- .../MDAnalysis/transformations/__init__.py | 101 +++++++++-- package/MDAnalysis/transformations/fit.py | 171 +++++++++++------- .../transformations/positionaveraging.py | 56 +++--- package/MDAnalysis/transformations/rotate.py | 105 ++++++----- .../MDAnalysis/transformations/translate.py | 88 +++++---- package/MDAnalysis/transformations/wrap.py | 54 +++--- .../trajectory_transformations.rst | 94 ++++++---- .../parallelism/test_pickle_transformation.py | 153 ++++++++++++++++ 10 files changed, 590 insertions(+), 256 deletions(-) create mode 100644 testsuite/MDAnalysisTests/parallelism/test_pickle_transformation.py diff --git a/package/CHANGELOG b/package/CHANGELOG index 3cf95e0f949..90d2dc6922d 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -111,7 +111,9 @@ Changes * Sets the minimal RDKit version for CI to 2020.03.1 (Issue #2827, PR #2831) * Removes deprecated waterdynamics.HydrogenBondLifetimes (PR #2842) * Make NeighborSearch return empty atomgroup, residue, segments instead of list (Issue #2892, PR #2907) - * Updated Universe creation function signatures to named arguments (Issue #2921) + * Updated Universe creation function signatures to named arguments (Issue #2921) + * The transformation was changed from a function/closure to a class with + `__call__` (Issue #2860, PR #2859) Deprecations diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index bbd63d29235..e4596ee6aba 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -666,15 +666,21 @@ def __repr__(self): return "".format( n_atoms=len(self.atoms)) - def __getstate__(self): - # Universe's two "legs" of topology and traj both serialise themselves - return self._topology, self._trajectory + @classmethod + def _unpickle_U(cls, top, traj): + """Special method used by __reduce__ to deserialise a Universe""" + # top is a Topology obj at this point, but Universe can handle that. + u = cls(top) + u.trajectory = traj - def __setstate__(self, args): - self._topology = args[0] - _generate_from_topology(self) + return u - self._trajectory = args[1] + def __reduce__(self): + # __setstate__/__getstate__ will raise an error when Universe has a + # transformation (that has AtomGroup inside). Use __reduce__ instead. + # Universe's two "legs" of top and traj both serialise themselves. + return (self._unpickle_U, (self._topology, + self._trajectory)) # Properties @property diff --git a/package/MDAnalysis/transformations/__init__.py b/package/MDAnalysis/transformations/__init__.py index 13ce68dfbd4..91083fff18b 100644 --- a/package/MDAnalysis/transformations/__init__.py +++ b/package/MDAnalysis/transformations/__init__.py @@ -22,38 +22,107 @@ # -"""\ +""" Trajectory transformations --- :mod:`MDAnalysis.transformations` ================================================================ -The transformations submodule contains a collection of functions to modify the -trajectory. Coordinate transformations, such as PBC corrections and molecule fitting -are often required for some analyses and visualization, and the functions in this -module allow transformations to be applied on-the-fly. -These transformation functions can be called by the user for any given -timestep of the trajectory, added as a workflow using :meth:`add_transformations` -of the :mod:`~MDAnalysis.coordinates.base` module, or upon Universe creation using +The transformations submodule contains a collection of function-like classes to +modify the trajectory. +Coordinate transformations, such as PBC corrections and molecule fitting +are often required for some analyses and visualization, and the functions in +this module allow transformations to be applied on-the-fly. + +A typical transformation class looks like this (note that we keep its name +lowercase because we will treat it as a function, thanks to the ``__call__`` +method): + +.. code-blocks:: python + + class transformation(object): + def __init__(self, *args, **kwargs): + # do some things + # save needed args as attributes. + self.needed_var = args[0] + + def __call__(self, ts): + # apply changes to the Timestep, + # or modify an AtomGroup and return Timestep + + return ts + +As a concrete example we will write a transformation that rotates a group of +atoms around the z-axis through the center of geometry by a fixed increment +for every time step. We will use +:meth:`MDAnalysis.core.groups.AtomGroup.rotateby` +and simply increment the rotation angle every time the +transformation is called :: + + class spin_atoms(object): + def __init__(self, atoms, dphi): + # Rotate atoms by dphi degrees for every ts around the z axis + self.atoms = atoms + self.dphi = dphi + self.axis = np.array([0, 0, 1]) + + def __call__(self, ts): + phi = self.dphi * ts.frame + self.atoms.rotateby(phi, self.axis) + return ts + +This transformation can be used as :: + + u = mda.Universe(PSF, DCD) + u.trajectory.add_transformations(spin_atoms(u.select_atoms("protein"), 1.0)) + +Also see :mod:`MDAnalysis.transformations.translate` for a simple example. + +These transformation functions can be called by the user for any given timestep +of the trajectory, added as a workflow using :meth:`add_transformations` +of the :mod:`~MDAnalysis.coordinates.base`, or upon Universe creation using the keyword argument `transformations`. Note that in the two latter cases, the -workflow cannot be changed after being defined. +workflow cannot be changed after being defined. for example: + +.. code-block:: python -In addition to the specific arguments that each transformation can take, they also -contain a wrapped function that takes a `Timestep` object as argument. -So, a transformation can be roughly defined as follows: + u = mda.Universe(GRO, XTC) + trans = transformation(args) + u.trajectory.add_transformations(trans) + + # it is equivalent to applying this transforamtion to each Timestep by + ts = u.trajectory[0] + ts_trans = trans(ts) + +Transformations can also be created as a closure/nested function. +In addition to the specific arguments that each transformation can take, they +also contain a wrapped function that takes a `Timestep` object as argument. +So, a closure-style transformation can be roughly defined as follows: .. code-block:: python - def transformations(*args,**kwargs): + def transformation(*args,**kwargs): # do some things + def wrapped(ts): - # apply changes to the Timestep object + # apply changes to the Timestep, + # or modify an AtomGroup and return Timestep + return ts return wrapped - -See `MDAnalysis.transformations.translate` for a simple example. +.. Note:: + Although functions (closures) work as transformations, they are not used in + in MDAnalysis from release 2.0.0 onwards because they cannot be reliably + serialized and thus a :class:`Universe` with such transformations cannot be + used with common parallelization schemes (e.g., ones based on + :mod:`multiprocessing`). + For detailed descriptions about how to write a closure-style transformation, + please refer to MDAnalysis 1.x documentation. +.. versionchanged:: 2.0.0 + Transformations should now be created as classes with a :meth:`__call__` + method instead of being written as a function/closure. """ from .translate import translate, center_in_box diff --git a/package/MDAnalysis/transformations/fit.py b/package/MDAnalysis/transformations/fit.py index 084868a0e55..85a2c93e615 100644 --- a/package/MDAnalysis/transformations/fit.py +++ b/package/MDAnalysis/transformations/fit.py @@ -27,21 +27,18 @@ Translate and/or rotates the coordinates of a given trajectory to align a given AtomGroup to a reference structure. -.. autofunction:: fit_translation +.. autoclass:: fit_translation -.. autofunction:: fit_rot_trans +.. autoclass:: fit_rot_trans """ import numpy as np -from functools import partial from ..analysis import align -from ..lib.util import get_weights from ..lib.transformations import euler_from_matrix, euler_matrix -def fit_translation(ag, reference, plane=None, weights=None): - +class fit_translation(object): """Translates a given AtomGroup so that its center of geometry/mass matches the respective center of the given reference. A plane can be given by the user using the option `plane`, and will result in the removal of @@ -49,8 +46,8 @@ def fit_translation(ag, reference, plane=None, weights=None): Example ------- - Removing the translations of a given AtomGroup `ag` on the XY plane by fitting - its center of mass to the center of mass of a reference `ref`: + Removing the translations of a given AtomGroup `ag` on the XY plane by + fitting its center of mass to the center of mass of a reference `ref`: .. code-block:: python @@ -67,11 +64,12 @@ def fit_translation(ag, reference, plane=None, weights=None): :class:`~MDAnalysis.core.groups.AtomGroup` or a whole :class:`~MDAnalysis.core.universe.Universe` reference : Universe or AtomGroup - reference structure, a :class:`~MDAnalysis.core.groups.AtomGroup` or a whole - :class:`~MDAnalysis.core.universe.Universe` + reference structure, a :class:`~MDAnalysis.core.groups.AtomGroup` or a + whole :class:`~MDAnalysis.core.universe.Universe` plane: str, optional - used to define the plane on which the translations will be removed. Defined as a - string of the plane. Suported planes are yz, xz and xy planes. + used to define the plane on which the translations will be removed. + Defined as a string of the plane. + Suported planes are yz, xz and xy planes. weights : {"mass", ``None``} or array_like, optional choose weights. With ``"mass"`` uses masses as weights; with ``None`` weigh each atom equally. If a float array of the same length as @@ -81,39 +79,56 @@ def fit_translation(ag, reference, plane=None, weights=None): Returns ------- MDAnalysis.coordinates.base.Timestep - """ - if plane is not None: - axes = {'yz' : 0, 'xz' : 1, 'xy' : 2} + + .. versionchanged:: 2.0.0 + The transformation was changed from a function/closure to a class + with ``__call__``. + """ + def __init__(self, ag, reference, plane=None, weights=None): + self.ag = ag + self.reference = reference + self.plane = plane + self.weights = weights + + if self.plane is not None: + axes = {'yz': 0, 'xz': 1, 'xy': 2} + try: + self.plane = axes[self.plane] + except (TypeError, KeyError): + raise ValueError(f'{self.plane} is not a valid plane') \ + from None try: - plane = axes[plane] - except (TypeError, KeyError): - raise ValueError(f'{plane} is not a valid plane') from None - try: - if ag.atoms.n_residues != reference.atoms.n_residues: - errmsg = f"{ag} and {reference} have mismatched number of residues" - raise ValueError(errmsg) - except AttributeError: - errmsg = f"{ag} or {reference} is not valid Universe/AtomGroup" - raise AttributeError(errmsg) from None - ref, mobile = align.get_matching_atoms(reference.atoms, ag.atoms) - weights = align.get_weights(ref.atoms, weights=weights) - ref_com = ref.center(weights) - ref_coordinates = ref.atoms.positions - ref_com - - def wrapped(ts): - mobile_com = np.asarray(mobile.atoms.center(weights), np.float32) - vector = ref_com - mobile_com - if plane is not None: - vector[plane] = 0 + if self.ag.atoms.n_residues != self.reference.atoms.n_residues: + errmsg = ( + f"{self.ag} and {self.reference} have mismatched" + f"number of residues" + ) + + raise ValueError(errmsg) + except AttributeError: + errmsg = ( + f"{self.ag} or {self.reference} is not valid" + f"Universe/AtomGroup" + ) + raise AttributeError(errmsg) from None + self.ref, self.mobile = align.get_matching_atoms(self.reference.atoms, + self.ag.atoms) + self.weights = align.get_weights(self.ref.atoms, weights=self.weights) + self.ref_com = self.ref.center(self.weights) + + def __call__(self, ts): + mobile_com = np.asarray(self.mobile.atoms.center(self.weights), + np.float32) + vector = self.ref_com - mobile_com + if self.plane is not None: + vector[self.plane] = 0 ts.positions += vector return ts - return wrapped - -def fit_rot_trans(ag, reference, plane=None, weights=None): +class fit_rot_trans(object): """Perform a spatial superposition by minimizing the RMSD. Spatially align the group of atoms `ag` to `reference` by doing a RMSD @@ -160,41 +175,59 @@ def fit_rot_trans(ag, reference, plane=None, weights=None): ------- MDAnalysis.coordinates.base.Timestep """ - if plane is not None: - axes = {'yz' : 0, 'xz' : 1, 'xy' : 2} + def __init__(self, ag, reference, plane=None, weights=None): + self.ag = ag + self.reference = reference + self.plane = plane + self.weights = weights + + if self.plane is not None: + axes = {'yz': 0, 'xz': 1, 'xy': 2} + try: + self.plane = axes[self.plane] + except (TypeError, KeyError): + raise ValueError(f'{self.plane} is not a valid plane') \ + from None try: - plane = axes[plane] - except (TypeError, KeyError): - raise ValueError(f'{plane} is not a valid plane') from None - try: - if ag.atoms.n_residues != reference.atoms.n_residues: - errmsg = f"{ag} and {reference} have mismatched number of residues" - raise ValueError(errmsg) - except AttributeError: - errmsg = f"{ag} or {reference} is not valid Universe/AtomGroup" - raise AttributeError(errmsg) from None - ref, mobile = align.get_matching_atoms(reference.atoms, ag.atoms) - weights = align.get_weights(ref.atoms, weights=weights) - ref_com = ref.center(weights) - ref_coordinates = ref.atoms.positions - ref_com - - def wrapped(ts): - mobile_com = mobile.atoms.center(weights) - mobile_coordinates = mobile.atoms.positions - mobile_com - rotation, dump = align.rotation_matrix(mobile_coordinates, ref_coordinates, weights=weights) - vector = ref_com - if plane is not None: - matrix = np.r_[rotation, np.zeros(3).reshape(1,3)] + if self.ag.atoms.n_residues != self.reference.atoms.n_residues: + errmsg = ( + f"{self.ag} and {self.reference} have mismatched " + f"number of residues" + ) + raise ValueError(errmsg) + except AttributeError: + errmsg = ( + f"{self.ag} or {self.reference} is not valid " + f"Universe/AtomGroup" + ) + raise AttributeError(errmsg) from None + self.ref, self.mobile = align.get_matching_atoms(self.reference.atoms, + self.ag.atoms) + self.weights = align.get_weights(self.ref.atoms, weights=self.weights) + self.ref_com = self.ref.center(self.weights) + self.ref_coordinates = self.ref.atoms.positions - self.ref_com + + def __call__(self, ts): + mobile_com = self.mobile.atoms.center(self.weights) + mobile_coordinates = self.mobile.atoms.positions - mobile_com + rotation, dump = align.rotation_matrix(mobile_coordinates, + self.ref_coordinates, + weights=self.weights) + vector = self.ref_com + if self.plane is not None: + matrix = np.r_[rotation, np.zeros(3).reshape(1, 3)] matrix = np.c_[matrix, np.zeros(4)] - euler_angs = np.asarray(euler_from_matrix(matrix, axes='sxyz'), np.float32) + euler_angs = np.asarray(euler_from_matrix(matrix, axes='sxyz'), + np.float32) for i in range(0, euler_angs.size): - euler_angs[i] = ( euler_angs[plane] if i == plane else 0) - rotation = euler_matrix(euler_angs[0], euler_angs[1], euler_angs[2], axes='sxyz')[:3, :3] - vector[plane] = mobile_com[plane] + euler_angs[i] = (euler_angs[self.plane] if i == self.plane + else 0) + rotation = euler_matrix(euler_angs[0], + euler_angs[1], + euler_angs[2], + axes='sxyz')[:3, :3] + vector[self.plane] = mobile_com[self.plane] ts.positions = ts.positions - mobile_com ts.positions = np.dot(ts.positions, rotation.T) ts.positions = ts.positions + vector - return ts - - return wrapped diff --git a/package/MDAnalysis/transformations/positionaveraging.py b/package/MDAnalysis/transformations/positionaveraging.py index 179b98163f1..930a77774b3 100644 --- a/package/MDAnalysis/transformations/positionaveraging.py +++ b/package/MDAnalysis/transformations/positionaveraging.py @@ -36,15 +36,14 @@ import warnings -class PositionAverager(object): +class PositionAverager(object): """ - Averages the coordinates of a given timestep so that the coordinates of the AtomGroup correspond to the average positions of the N previous frames. For frames < N, the average of the frames iterated up to that point will be returned. - + Example ------- @@ -55,13 +54,13 @@ class PositionAverager(object): complete, or if the frames iterated are not sequential. .. code-block:: python - + N=3 transformation = PositionAverager(N, check_reset=True) u.trajectory.add_transformations(transformation) for ts in u.trajectory: print(ts.positions) - + In this case, ``ts.positions`` will return the average coordinates of the last N iterated frames. @@ -136,52 +135,59 @@ class PositionAverager(object): """ - + def __init__(self, avg_frames, check_reset=True): self.avg_frames = avg_frames self.check_reset = check_reset self.current_avg = 0 self.resetarrays() - + self.current_frame = 0 + def resetarrays(self): self.idx_array = np.empty(self.avg_frames) self.idx_array[:] = np.nan - - def rollidx(self,ts): - self.idx_array = np.roll(self.idx_array, 1) + + def rollidx(self, ts): + self.idx_array = np.roll(self.idx_array, 1) self.idx_array[0] = ts.frame - - def rollposx(self,ts): + + def rollposx(self, ts): try: self.coord_array.size except AttributeError: size = (ts.positions.shape[0], ts.positions.shape[1], self.avg_frames) self.coord_array = np.empty(size) - + self.coord_array = np.roll(self.coord_array, 1, axis=2) - self.coord_array[...,0] = ts.positions.copy() - - + self.coord_array[..., 0] = ts.positions.copy() + def __call__(self, ts): + # calling the same timestep will not add new data to coord_array + # This can prevent from getting different values when + # call `u.trajectory[i]` multiple times. + if (ts.frame == self.current_frame + and hasattr(self, 'coord_array') + and not np.isnan(self.idx_array).all()): + test = ~np.isnan(self.idx_array) + ts.positions = np.mean(self.coord_array[..., test], axis=2) + return ts + else: + self.current_frame = ts.frame + self.rollidx(ts) test = ~np.isnan(self.idx_array) self.current_avg = sum(test) - if self.current_avg == 1: - return ts - if self.check_reset: sign = np.sign(np.diff(self.idx_array[test])) - - if not (np.all(sign == 1) or np.all(sign==-1)): + if not (np.all(sign == 1) or np.all(sign == -1)): warnings.warn('Cannot average position for non sequential' 'iterations. Averager will be reset.', Warning) self.resetarrays() return self(ts) - + self.rollposx(ts) - ts.positions = np.mean(self.coord_array[...,test], axis=2) - + ts.positions = np.mean(self.coord_array[..., test], axis=2) + return ts - diff --git a/package/MDAnalysis/transformations/rotate.py b/package/MDAnalysis/transformations/rotate.py index 57871292ff3..afbba495a61 100644 --- a/package/MDAnalysis/transformations/rotate.py +++ b/package/MDAnalysis/transformations/rotate.py @@ -25,20 +25,20 @@ Trajectory rotation --- :mod:`MDAnalysis.transformations.rotate` ================================================================ -Rotates the coordinates by a given angle arround an axis formed by a direction and a -point +Rotates the coordinates by a given angle arround an axis formed by a direction +and a point. -.. autofunction:: rotateby +.. autoclass:: rotateby """ -import math import numpy as np from functools import partial from ..lib.transformations import rotation_matrix from ..lib.util import get_weights -def rotateby(angle, direction, point=None, ag=None, weights=None, wrap=False): + +class rotateby(object): ''' Rotates the trajectory by a given angle on a given axis. The axis is defined by the user, combining the direction vector and a point. This point can be the center @@ -107,48 +107,69 @@ def rotateby(angle, direction, point=None, ag=None, weights=None, wrap=False): Wrapping/unwrapping the trajectory or performing PBC corrections may not be possible after rotating the trajectory. + + .. versionchanged:: 2.0.0 + The transformation was changed from a function/closure to a class + with ``__call__``. ''' - angle = np.deg2rad(angle) - try: - direction = np.asarray(direction, np.float32) - if direction.shape != (3, ) and direction.shape != (1, 3): - raise ValueError('{} is not a valid direction'.format(direction)) - direction = direction.reshape(3, ) - except ValueError: - raise ValueError(f'{direction} is not a valid direction') from None - if point is not None: - point = np.asarray(point, np.float32) - if point.shape != (3, ) and point.shape != (1, 3): - raise ValueError('{} is not a valid point'.format(point)) - point = point.reshape(3, ) - elif ag: + def __init__(self, + angle, + direction, + point=None, + ag=None, + weights=None, + wrap=False): + self.angle = angle + self.direction = direction + self.point = point + self.ag = ag + self.weights = weights + self.wrap = wrap + + self.angle = np.deg2rad(self.angle) try: - atoms = ag.atoms - except AttributeError: - raise ValueError(f'{ag} is not an AtomGroup object') from None - else: + self.direction = np.asarray(self.direction, np.float32) + if self.direction.shape != (3, ) and \ + self.direction.shape != (1, 3): + raise ValueError('{} is not a valid direction' + .format(self.direction)) + self.direction = self.direction.reshape(3, ) + except ValueError: + raise ValueError(f'{self.direction} is not a valid direction') \ + from None + if self.point is not None: + self.point = np.asarray(self.point, np.float32) + if self.point.shape != (3, ) and self.point.shape != (1, 3): + raise ValueError('{} is not a valid point'.format(self.point)) + self.point = self.point.reshape(3, ) + elif self.ag: try: - weights = get_weights(atoms, weights=weights) - except (ValueError, TypeError): - errmsg = ("weights must be {'mass', None} or an iterable of " - "the same size as the atomgroup.") - raise TypeError(errmsg) from None - center_method = partial(atoms.center, weights, pbc=wrap) - else: - raise ValueError('A point or an AtomGroup must be specified') - - def wrapped(ts): - if point is None: - position = center_method() + self.atoms = self.ag.atoms + except AttributeError: + raise ValueError(f'{self.ag} is not an AtomGroup object') \ + from None + else: + try: + self.weights = get_weights(self.atoms, + weights=self.weights) + except (ValueError, TypeError): + errmsg = ("weights must be {'mass', None} or an iterable " + "of the same size as the atomgroup.") + raise TypeError(errmsg) from None + self.center_method = partial(self.atoms.center, + self.weights, + pbc=self.wrap) + else: + raise ValueError('A point or an AtomGroup must be specified') + + def __call__(self, ts): + if self.point is None: + position = self.center_method() else: - position = point - matrix = rotation_matrix(angle, direction, position) + position = self.point + matrix = rotation_matrix(self.angle, self.direction, position) rotation = matrix[:3, :3].T translation = matrix[:3, 3] - ts.positions= np.dot(ts.positions, rotation) + ts.positions = np.dot(ts.positions, rotation) ts.positions += translation - return ts - - return wrapped - diff --git a/package/MDAnalysis/transformations/translate.py b/package/MDAnalysis/transformations/translate.py index 6a4d28113be..1b1be2d92ed 100644 --- a/package/MDAnalysis/transformations/translate.py +++ b/package/MDAnalysis/transformations/translate.py @@ -30,18 +30,17 @@ or defined by centering an AtomGroup in the unit cell using the function :func:`center_in_box` -.. autofunction:: translate +.. autoclass:: translate -.. autofunction:: center_in_box +.. autoclass:: center_in_box """ import numpy as np from functools import partial -from ..lib.mdamath import triclinic_vectors -def translate(vector): +class translate(object): """ Translates the coordinates of a given :class:`~MDAnalysis.coordinates.base.Timestep` instance by a given vector. @@ -60,20 +59,20 @@ def translate(vector): :class:`~MDAnalysis.coordinates.base.Timestep` object """ - if len(vector)>2: - vector = np.float32(vector) - else: - raise ValueError("{} vector is too short".format(vector)) + def __init__(self, vector): + self.vector = vector - def wrapped(ts): - ts.positions += vector + if len(self.vector) > 2: + self.vector = np.float32(self.vector) + else: + raise ValueError("{} vector is too short".format(self.vector)) + def __call__(self, ts): + ts.positions += self.vector return ts - return wrapped - -def center_in_box(ag, center='geometry', point=None, wrap=False): +class center_in_box(object): """ Translates the coordinates of a given :class:`~MDAnalysis.coordinates.base.Timestep` instance so that the center of geometry/mass of the given :class:`~MDAnalysis.core.groups.AtomGroup` @@ -108,39 +107,48 @@ def center_in_box(ag, center='geometry', point=None, wrap=False): ------- :class:`~MDAnalysis.coordinates.base.Timestep` object - """ - - pbc_arg = wrap - if point: - point = np.asarray(point, np.float32) - if point.shape != (3, ) and point.shape != (1, 3): - raise ValueError('{} is not a valid point'.format(point)) - try: - if center == 'geometry': - center_method = partial(ag.center_of_geometry, pbc=pbc_arg) - elif center == 'mass': - center_method = partial(ag.center_of_mass, pbc=pbc_arg) - else: - raise ValueError('{} is not a valid argument for center'.format(center)) - except AttributeError: - if center == 'mass': - errmsg = f'{ag} is not an AtomGroup object with masses' - raise AttributeError(errmsg) from None - else: - raise ValueError(f'{ag} is not an AtomGroup object') from None - def wrapped(ts): - if point is None: + .. versionchanged:: 2.0.0 + The transformation was changed from a function/closure to a class + with ``__call__``. + """ + def __init__(self, ag, center='geometry', point=None, wrap=False): + self.ag = ag + self.center = center + self.point = point + self.wrap = wrap + + pbc_arg = self.wrap + if self.point: + self.point = np.asarray(self.point, np.float32) + if self.point.shape != (3, ) and self.point.shape != (1, 3): + raise ValueError('{} is not a valid point'.format(self.point)) + try: + if self.center == 'geometry': + self.center_method = partial(self.ag.center_of_geometry, + pbc=pbc_arg) + elif self.center == 'mass': + self.center_method = partial(self.ag.center_of_mass, + pbc=pbc_arg) + else: + raise ValueError(f'{self.center} is valid for center') + except AttributeError: + if self.center == 'mass': + errmsg = f'{self.ag} is not an AtomGroup object with masses' + raise AttributeError(errmsg) from None + else: + raise ValueError(f'{self.ag} is not an AtomGroup object') \ + from None + + def __call__(self, ts): + if self.point is None: boxcenter = np.sum(ts.triclinic_dimensions, axis=0) / 2 else: - boxcenter = point + boxcenter = self.point - ag_center = center_method() + ag_center = self.center_method() vector = boxcenter - ag_center ts.positions += vector return ts - - return wrapped - diff --git a/package/MDAnalysis/transformations/wrap.py b/package/MDAnalysis/transformations/wrap.py index 99b60f943a1..10e565fc072 100644 --- a/package/MDAnalysis/transformations/wrap.py +++ b/package/MDAnalysis/transformations/wrap.py @@ -28,16 +28,16 @@ translates the atoms back in the unit cell. :func:`unwrap` translates the atoms of each molecule so that bons don't split over images. -.. autofunction:: wrap +.. autoclass:: wrap -.. autofunction:: unwrap +.. autoclass:: unwrap """ from ..lib._cutil import make_whole -def wrap(ag, compound='atoms'): +class wrap(object): """ Shift the contents of a given AtomGroup back into the unit cell. :: @@ -79,18 +79,22 @@ def wrap(ag, compound='atoms'): Returns ------- MDAnalysis.coordinates.base.Timestep - + + + .. versionchanged:: 2.0.0 + The transformation was changed from a function/closure to a class + with ``__call__``. """ - - def wrapped(ts): - ag.wrap(compound=compound) - + def __init__(self, ag, compound='atoms'): + self.ag = ag + self.compound = compound + + def __call__(self, ts): + self.ag.wrap(compound=self.compound) return ts - - return wrapped -def unwrap(ag): +class unwrap(object): """ Move all atoms in an AtomGroup so that bonds don't split over images @@ -129,19 +133,21 @@ def unwrap(ag): Returns ------- MDAnalysis.coordinates.base.Timestep - + + + .. versionchanged:: 2.0.0 + The transformation was changed from a function/closure to a class + with ``__call__``. """ - - try: - ag.fragments - except AttributeError: - raise AttributeError("{} has no fragments".format(ag)) - - def wrapped(ts): - for frag in ag.fragments: + def __init__(self, ag): + self.ag = ag + + try: + self.ag.fragments + except AttributeError: + raise AttributeError("{} has no fragments".format(self.ag)) + + def __call__(self, ts): + for frag in self.ag.fragments: make_whole(frag) - return ts - - return wrapped - diff --git a/package/doc/sphinx/source/documentation_pages/trajectory_transformations.rst b/package/doc/sphinx/source/documentation_pages/trajectory_transformations.rst index 8b91466e856..9662f687442 100644 --- a/package/doc/sphinx/source/documentation_pages/trajectory_transformations.rst +++ b/package/doc/sphinx/source/documentation_pages/trajectory_transformations.rst @@ -7,8 +7,8 @@ Trajectory transformations ("on-the-fly" transformations) .. module:: MDAnalysis.transformations -In MDAnalysis, a *transformation* is a function that modifies the data -for the current :class:`Timestep` and returns the +In MDAnalysis, a *transformation* is a function/function-like class +that modifies the data for the current :class:`Timestep` and returns the :class:`Timestep`. For instance, coordinate transformations, such as PBC corrections and molecule fitting are often required for some analyses and visualization. Transformation functions @@ -34,7 +34,7 @@ trajectory is **transformed on-the-fly**, i.e., the data read from the trajectory file will be changed before it is made available in, say, the :attr:`AtomGroup.positions` attribute. -The submodule :mod:`MDAnalysis.transformations` contains a +The submodule :mod:`MDAnalysis.transformations` contains a collection of transformations (see :ref:`transformations-module`) that can be immediately used but one can always write custom transformations (see :ref:`custom-transformations`). @@ -90,40 +90,67 @@ being added. Creating transformations ------------------------ -A *transformation* is a function that takes a +A simple *transformation* can also be a function that takes a :class:`~MDAnalysis.coordinates.base.Timestep` as input, modifies it, and -returns it. - -A simple transformation that takes no other arguments but a :class:`Timestep` +returns it. If it takes no other arguments but a :class:`Timestep` can be defined as the following example: .. code-block:: python def up_by_2(ts): - """ - Translate all coordinates by 2 angstroms up along the Z dimension. - """ - ts.positions = ts.positions + np.array([0, 0, 2], dtype=np.float32) - return ts - + """ + Translate all coordinates by 2 angstroms up along the Z dimension. + """ + ts.positions = ts.positions + np.array([0, 0, 2], dtype=np.float32) + return ts If the transformation requires other arguments besides the :class:`Timestep`, -the transformation takes these arguments, while a wrapped function takes the -:class:`Timestep` object as argument. So, a transformation can be roughly -defined as follows: +the following two methods can be used to create such transformation: + + +.. _custom-transformations-class: + +Creating complex transformation classes +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +It is implemented by defining :func:`__call__` for the transformation class +and can be applied directly to a :class:`Timestep`. +So, a transformation class can be roughly defined as follows: .. code-block:: python - def up_by_x(distance): - """ - Creates a transformation that will translate all coordinates by a given amount along the Z dimension. - """ - def wrapped(ts): - ts.positions = ts.positions + np.array([0, 0, distance], dtype=np.float32) - return ts - return wrapped - - + class up_by_x_class(object): + def __init__(self, distance): + self.distance = distance + + def __call__(self, ts): + ts.positions = ts.positions + np.array([0, 0, self.distance], dtype=np.float32) + return ts + +It is the default construction method in :mod:`MDAnalysis.transformations` +from release 2.0.0 onwards because it can be reliably serialized. +See :class:`MDAnalysis.transformations.translate` for a simple example. + + +.. _custom-transformations-closure: + +Creating complex transformation closure functions +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Transformation can also be a wrapped function takes the :class:`Timestep` object as argument. +So in this case, a transformation function (closure) can be roughly defined as follows: + +.. code-block:: python + + def up_by_x_func(distance): + """ + Creates a transformation that will translate all coordinates by a given amount along the Z dimension. + """ + def wrapped(ts): + ts.positions = ts.positions + np.array([0, 0, distance], dtype=np.float32) + return ts + return wrapped + An alternative to using a wrapped function is using partials from :mod:`functools`. The above function can be written as: @@ -132,15 +159,18 @@ above function can be written as: import functools def up_by_x(ts, distance): - ts.positions = ts.positions + np.array([0, 0, distance], dtype=np.float32) - return ts + ts.positions = ts.positions + np.array([0, 0, distance], dtype=np.float32) + return ts up_by_2 = functools.partial(up_by_x, distance=2) - -See :func:`MDAnalysis.transformations.translate` for a simple -example of such a type of function. - +Although functions (closures) work as transformations, they are not used in +in MDAnalysis from release 2.0.0 onwards because they cannot be reliably +serialized and thus a :class:`Universe` with such transformations cannot be +used with common parallelization schemes (e.g., ones based on +:mod:`multiprocessing`). +For detailed descriptions about how to write a closure-style transformation, +please refer to MDAnalysis 1.x documentation. .. _transformations-module: diff --git a/testsuite/MDAnalysisTests/parallelism/test_pickle_transformation.py b/testsuite/MDAnalysisTests/parallelism/test_pickle_transformation.py new file mode 100644 index 00000000000..d663c75cff5 --- /dev/null +++ b/testsuite/MDAnalysisTests/parallelism/test_pickle_transformation.py @@ -0,0 +1,153 @@ +# -*- 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 GNU Public Licence, v2 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 pytest +import pickle +from numpy.testing import assert_almost_equal + +import MDAnalysis as mda + +from MDAnalysis.transformations.fit import fit_translation, fit_rot_trans +from MDAnalysis.transformations.positionaveraging import PositionAverager +from MDAnalysis.transformations.rotate import rotateby +from MDAnalysis.transformations.translate import translate, center_in_box +from MDAnalysis.transformations.wrap import wrap, unwrap + +from MDAnalysisTests.datafiles import PSF_TRICLINIC, DCD_TRICLINIC + + +@pytest.fixture(params=[ + (PSF_TRICLINIC, DCD_TRICLINIC), +]) +def u(request): + top, traj = request.param + return mda.Universe(top, traj) + + +@pytest.fixture() +def fit_translation_transformation(u): + ag = u.atoms[0:10] + return fit_translation(ag, ag) + + +@pytest.fixture() +def fit_rot_trans_transformation(u): + ag = u.atoms[0:10] + return fit_rot_trans(ag, ag) + + +@pytest.fixture() +def PositionAverager_transformation(u): + return PositionAverager(3) + + +@pytest.fixture() +def rotateby_transformation(u): + return rotateby(90, [0, 0, 1], [1, 2, 3]) + + +@pytest.fixture() +def translate_transformation(u): + return translate([1, 2, 3]) + + +@pytest.fixture() +def center_in_box_transformation(u): + ag = u.atoms[0:10] + return center_in_box(ag) + + +@pytest.fixture() +def wrap_transformation(u): + ag = u.atoms + return wrap(ag) + + +@pytest.fixture() +def unwrap_transformation(u): + ag = u.atoms + return unwrap(ag) + + +def test_add_fit_translation_pickle(fit_translation_transformation, u): + u.trajectory.add_transformations(fit_translation_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_fit_rot_trans_pickle(fit_rot_trans_transformation, + u): + u.trajectory.add_transformations(fit_rot_trans_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_PositionAverager_pickle(PositionAverager_transformation, u): + u.trajectory.add_transformations(PositionAverager_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_rotateby_pickle(rotateby_transformation, u): + u.trajectory.add_transformations(rotateby_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_translate_pickle(translate_transformation, u): + u.trajectory.add_transformations(translate_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_center_in_box_pickle(center_in_box_transformation, u): + u.trajectory.add_transformations(center_in_box_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_wrap_pickle(wrap_transformation, u): + u.trajectory.add_transformations(wrap_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) + + +def test_add_unwrap_pickle(unwrap_transformation, u): + u.trajectory.add_transformations(unwrap_transformation) + u_p = pickle.loads(pickle.dumps(u)) + u.trajectory[0] + for u_ts, u_p_ts in zip(u.trajectory[:5], u_p.trajectory[:5]): + assert_almost_equal(u_ts.positions, u_p_ts.positions) From 3148207b81fc11de0c1ffa901ba455ef31ceadd0 Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Thu, 10 Sep 2020 09:31:44 +1000 Subject: [PATCH 12/47] Add test files (#2940) Fixes issue #2939 ## Work done in this PR - Adds missing file types of testsuite/setup.py (*top, *in, *sdf, and the contents of data/gromacs/gromos54a7_edited.ff/*). --- testsuite/setup.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/testsuite/setup.py b/testsuite/setup.py index f454ba9e9cd..0bb0d73ca73 100755 --- a/testsuite/setup.py +++ b/testsuite/setup.py @@ -136,10 +136,11 @@ def run(self): 'MDAnalysisTests.plugins': 'MDAnalysisTests/plugins'}, package_data={'MDAnalysisTests': ['data/*.psf', 'data/*.dcd', 'data/*.pdb', - 'data/tprs/*.tpr', 'data/tprs/all_bonded/*.tpr', + 'data/tprs/*.tpr', 'data/tprs/all_bonded/*.gro', 'data/tprs/all_bonded/*.top', 'data/tprs/all_bonded/*.mdp', 'data/*.tpr', + 'data/tprs/*/*.tpr', 'data/*.gro', 'data/*.xtc', 'data/*.trr', 'data/*npy', 'data/*.crd', 'data/*.xyz', 'data/Amber/*.bz2', @@ -172,9 +173,12 @@ def run(self): 'data/analysis/*', 'data/*.gsd', 'data/windows/*', - 'data/*.itp', + 'data/*.itp', "data/gromacs/gromos54a7_edited.ff/*", 'data/*.coor', 'data/*.h5md', + 'data/*.in', + 'data/*.top', + 'data/*.sdf', ], }, install_requires=[ From f0899e44a4fcb150752bba93f5443df4218be7ba Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Sun, 6 Sep 2020 23:14:47 +1000 Subject: [PATCH 13/47] oops --- maintainer/update_json_stubs_sitemap.py | 1 + 1 file changed, 1 insertion(+) diff --git a/maintainer/update_json_stubs_sitemap.py b/maintainer/update_json_stubs_sitemap.py index a699a0729a5..72c9e28f992 100644 --- a/maintainer/update_json_stubs_sitemap.py +++ b/maintainer/update_json_stubs_sitemap.py @@ -79,6 +79,7 @@ def get_web_file(filename, callback, default): for ver in versions[::-1]: if ver['latest']: latest_url = ver['url'] + break else: try: latest_url = versions[-1]['url'] From ddb354e3bb4dd7cd0be4d84c0eb89d0e4abcb2ef Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Tue, 15 Sep 2020 09:16:43 -0700 Subject: [PATCH 14/47] add docs for analysis.align.AverageStructure fix #2943 --- package/MDAnalysis/analysis/align.py | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/package/MDAnalysis/analysis/align.py b/package/MDAnalysis/analysis/align.py index 0eab1ec8c76..490b3bb2e23 100644 --- a/package/MDAnalysis/analysis/align.py +++ b/package/MDAnalysis/analysis/align.py @@ -167,6 +167,7 @@ .. autofunction:: alignto .. autoclass:: AlignTraj +.. autoclass:: AverageStructure .. autofunction:: rotation_matrix @@ -796,13 +797,8 @@ def __init__(self, mobile, reference=None, select='all', filename=None, already a :class:`MemoryReader` then it is *always* treated as if ``in_memory`` had been set to ``True``. - .. versionadded:: 1.0.0 - - .. versionchanged:: 1.0.0 - Support for the ``start``, ``stop``, and ``step`` keywords has been - removed. These should instead be passed - to :meth:`AverageStructure.run`. + .. versionadded:: 1.0.0 """ if in_memory or isinstance(mobile.trajectory, MemoryReader): mobile.transfer_to_memory() From c4478d3faec44913921a947eadd571ee856864f8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?C=C3=A9dric=20Bouysset?= Date: Fri, 18 Sep 2020 02:36:59 +0200 Subject: [PATCH 15/47] RDKitConverter bugfix on HIP residue (#2941) * fix hip with reaction --- package/MDAnalysis/coordinates/RDKit.py | 48 ++++++++++--------- .../MDAnalysisTests/coordinates/test_rdkit.py | 8 +++- 2 files changed, 32 insertions(+), 24 deletions(-) diff --git a/package/MDAnalysis/coordinates/RDKit.py b/package/MDAnalysis/coordinates/RDKit.py index 54184371912..30175e7fbcf 100644 --- a/package/MDAnalysis/coordinates/RDKit.py +++ b/package/MDAnalysis/coordinates/RDKit.py @@ -602,28 +602,30 @@ def _standardize_patterns(mol, max_iter=200): ----- The following functional groups are transformed in this order: - +---------------+-----------------------------------------------------------------------------+ - | Name | Reaction | - +===============+=============================================================================+ - | conjugated | ``[*-;!O:1]-[*:2]=[*:3]-[*-:4]>>[*+0:1]=[*:2]-[*:3]=[*+0:4]`` | - +---------------+-----------------------------------------------------------------------------+ - | conjugated-N+ | ``[N;X3;v3:1]-[*:2]=[*:3]-[*-:4]>>[N+:1]=[*:2]-[*:3]=[*+0:4]`` | - +---------------+-----------------------------------------------------------------------------+ - | conjugated-O- | ``[O:1]=[#6:2]-[*:3]=[*:4]-[*-:5]>>[O-:1]-[*:2]=[*:3]-[*:4]=[*+0:5]`` | - +---------------+-----------------------------------------------------------------------------+ - | Cterm | ``[C-;X2:1]=[O:2]>>[C+0:1]=[O:2]`` | - +---------------+-----------------------------------------------------------------------------+ - | Nterm | ``[N-;X2;H1:1]>>[N+0:1]`` | - +---------------+-----------------------------------------------------------------------------+ - | keto-enolate | ``[#6-:1]-[#6:2]=[O:3]>>[#6+0:1]=[#6:2]-[O-:3]`` | - +---------------+-----------------------------------------------------------------------------+ - | arginine | ``[N;H1:1]-[C-;X3;H0:2](-[N;H2:3])-[N;H2:4]>>[N:1]-[C+0:2](-[N:3])=[N+:4]`` | - +---------------+-----------------------------------------------------------------------------+ - | sulfone | ``[S;X4;v4:1](-[O-;X1:2])-[O-;X1:3]>>[S:1](=[O+0:2])=[O+0:3]`` | - +---------------+-----------------------------------------------------------------------------+ - | nitro | ``[N;X3;v3:1](-[O-;X1:2])-[O-;X1:3]>>[N+:1](-[O-:2])=[O+0:3]`` | - +---------------+-----------------------------------------------------------------------------+ - + +---------------+------------------------------------------------------------------------------+ + | Name | Reaction | + +===============+==============================================================================+ + | conjugated | ``[*-;!O:1]-[*:2]=[*:3]-[*-:4]>>[*+0:1]=[*:2]-[*:3]=[*+0:4]`` | + +---------------+------------------------------------------------------------------------------+ + | conjugated-N+ | ``[N;X3;v3:1]-[*:2]=[*:3]-[*-:4]>>[N+:1]=[*:2]-[*:3]=[*+0:4]`` | + +---------------+------------------------------------------------------------------------------+ + | conjugated-O- | ``[O:1]=[#6:2]-[*:3]=[*:4]-[*-:5]>>[O-:1]-[*:2]=[*:3]-[*:4]=[*+0:5]`` | + +---------------+------------------------------------------------------------------------------+ + | Cterm | ``[C-;X2:1]=[O:2]>>[C+0:1]=[O:2]`` | + +---------------+------------------------------------------------------------------------------+ + | Nterm | ``[N-;X2;H1:1]>>[N+0:1]`` | + +---------------+------------------------------------------------------------------------------+ + | keto-enolate | ``[#6-:1]-[#6:2]=[O:3]>>[#6+0:1]=[#6:2]-[O-:3]`` | + +---------------+------------------------------------------------------------------------------+ + | arginine | ``[N;H1:1]-[C-;X3;H0:2](-[N;H2:3])-[N;H2:4]>>[N:1]-[C+0:2](-[N:3])=[N+:4]`` | + +---------------+------------------------------------------------------------------------------+ + | histidine | ``[#6+0;H0:1]=[#6+0:2]-[#7;X3:3]-[#6-;X3:4]>>[#6:1]=[#6:2]-[#7+:3]=[#6+0:4]``| + +---------------+------------------------------------------------------------------------------+ + | sulfone | ``[S;X4;v4:1](-[O-;X1:2])-[O-;X1:3]>>[S:1](=[O+0:2])=[O+0:3]`` | + +---------------+------------------------------------------------------------------------------+ + | nitro | ``[N;X3;v3:1](-[O-;X1:2])-[O-;X1:3]>>[N+:1](-[O-:2])=[O+0:3]`` | + +---------------+------------------------------------------------------------------------------+ + """ # standardize conjugated systems @@ -638,6 +640,8 @@ def _standardize_patterns(mol, max_iter=200): ("keto-enolate", "[#6-:1]-[#6:2]=[O:3]>>[#6+0:1]=[#6:2]-[O-:3]"), ("ARG", "[N;H1:1]-[C-;X3;H0:2](-[N;H2:3])-[N;H2:4]" ">>[N:1]-[C+0:2](-[N:3])=[N+:4]"), + ("HIP", "[#6+0;H0:1]=[#6+0:2]-[#7;X3:3]-[#6-;X3:4]" + ">>[#6:1]=[#6:2]-[#7+:3]=[#6+0:4]"), ("sulfone", "[S;X4;v4:1](-[O-;X1:2])-[O-;X1:3]" ">>[S:1](=[O+0:2])=[O+0:3]"), ("nitro", "[N;X3;v3:1](-[O-;X1:2])-[O-;X1:3]" diff --git a/testsuite/MDAnalysisTests/coordinates/test_rdkit.py b/testsuite/MDAnalysisTests/coordinates/test_rdkit.py index 930e65fa730..1fc1bea543d 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_rdkit.py +++ b/testsuite/MDAnalysisTests/coordinates/test_rdkit.py @@ -486,6 +486,10 @@ def test_reassign_props_after_reaction(self, rdmol, product, name): "NCCCCC([NH3+])C(=O)[O-]", "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC=[NH+]C", "C#CC=C", + # HID HIE HIP residues, see PR #2941 + "O=C([C@H](CC1=CNC=N1)N)O", + "O=C([C@H](CC1=CN=CN1)N)O", + "O=C([C@H](CC1=C[NH1+]=CN1)[NH3+])[O-]", ]) def test_order_independant(self, smi_in): # generate mol with hydrogens but without bond orders @@ -511,8 +515,8 @@ def test_order_independant(self, smi_in): Chem.SanitizeMol(m) m = Chem.RemoveHs(m) assert m.HasSubstructMatch(ref) and ref.HasSubstructMatch( - m), "Failed when starting from atom %s%d" % ( - a.GetSymbol(), a.GetIdx()) + m), (f"(input) {Chem.MolToSmiles(ref)} != " + f"{Chem.MolToSmiles(m)} (output) root atom {a.GetIdx()}") def test_warn_conjugated_max_iter(self): smi = "[C-]C=CC=CC=CC=CC=CC=C[C-]" From 56c5ea9cdda14b18cf925dfec00dca31b7dba740 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Fri, 18 Sep 2020 16:59:01 -0700 Subject: [PATCH 16/47] ensure that unistd.h is included for spe.c with recent clang - fix #2934 - use unistd.h in ENCORE's spe.c when not WIN32 (e.g. __unix__ or __APPLE__ but to be consistent with other uses in the code base we do not specifically test for __unix__ || __APPLE__) - update CHANGELOG --- package/CHANGELOG | 4 +++- .../analysis/encore/dimensionality_reduction/src/spe.c | 6 ++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 90d2dc6922d..a069ed65907 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -53,7 +53,9 @@ Fixes * libmdaxdr and libdcd classes in their last frame can now be pickled (Issue #2878, PR #2911) * AtomGroup now are pickled/unpickled without looking for its anchored - Universe (PR #2893) + Universe (PR #2893) + * ensure that unistd.h is included on macOS when compiling ENCORE's spe.c + (Issue #2934) Enhancements * Refactored analysis.helanal into analysis.helix_analysis diff --git a/package/MDAnalysis/analysis/encore/dimensionality_reduction/src/spe.c b/package/MDAnalysis/analysis/encore/dimensionality_reduction/src/spe.c index 7d129bcfd79..f3ae089a7c2 100644 --- a/package/MDAnalysis/analysis/encore/dimensionality_reduction/src/spe.c +++ b/package/MDAnalysis/analysis/encore/dimensionality_reduction/src/spe.c @@ -27,12 +27,10 @@ #include #include -#ifdef __unix__ - #include -#endif - #ifdef _WIN32 #include +#else /* unix-like __unix__ || __APPLE__ */ + #include #endif #define EPSILON 1e-8 From 3df45812391c585fbc233fb3de7b5135d5a13200 Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Wed, 23 Sep 2020 19:58:56 +1000 Subject: [PATCH 17/47] Remove helanal (#2929) Towards #2739 ## Work done in this PR Removes the old helanal code in favour of helix_analysis --- package/CHANGELOG | 2 + package/MDAnalysis/analysis/__init__.py | 4 +- package/MDAnalysis/analysis/helanal.py | 831 ------------------ package/MDAnalysis/analysis/helix_analysis.py | 9 + .../documentation_pages/analysis/helanal.rst | 2 - .../documentation_pages/analysis_modules.rst | 1 - .../MDAnalysisTests/analysis/test_helanal.py | 209 ----- 7 files changed, 13 insertions(+), 1045 deletions(-) delete mode 100644 package/MDAnalysis/analysis/helanal.py delete mode 100644 package/doc/sphinx/source/documentation_pages/analysis/helanal.rst delete mode 100644 testsuite/MDAnalysisTests/analysis/test_helanal.py diff --git a/package/CHANGELOG b/package/CHANGELOG index a069ed65907..3a48ae9e2aa 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -116,6 +116,8 @@ Changes * Updated Universe creation function signatures to named arguments (Issue #2921) * The transformation was changed from a function/closure to a class with `__call__` (Issue #2860, PR #2859) + * deprecated ``analysis.helanal`` module has been removed in favour of + ``analysis.helix_analysis`` (PR #2929) Deprecations diff --git a/package/MDAnalysis/analysis/__init__.py b/package/MDAnalysis/analysis/__init__.py index 5b1bb52b7e8..9a26a321c8e 100644 --- a/package/MDAnalysis/analysis/__init__.py +++ b/package/MDAnalysis/analysis/__init__.py @@ -56,7 +56,7 @@ Analyze hydrogen bonds, including both the per frame results as well as the dynamic properties and lifetimes. -:mod:`~MDAnalysis.analysis.helanal` +:mod:`~MDAnalysis.analysis.helix_analysis` Analysis of helices with the HELANAL_ algorithm. :mod:`~MDAnalysis.analysis.hole2` @@ -126,7 +126,7 @@ 'gnm', 'hbonds', 'hydrogenbonds', - 'helanal', + 'helix_analysis', 'hole2', 'leaflet', 'msd', diff --git a/package/MDAnalysis/analysis/helanal.py b/package/MDAnalysis/analysis/helanal.py deleted file mode 100644 index 6a8f1b0861e..00000000000 --- a/package/MDAnalysis/analysis/helanal.py +++ /dev/null @@ -1,831 +0,0 @@ -# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- -# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 -# -# 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 GNU Public Licence, v2 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 -# -# Python implementation of FORTRAN HELANAL -# [Bansal et al, J Biomol Struct Dyn. 17 (2000), 811] -# Copyright (c) 2009 Benjamin Hall -# Published under the GNU General Public License v2 or higher -# -# Copyright (c) 2011 Oliver Beckstein -# Integrated into MDAnalysis and NumPy-fied - - -""" -HELANAL (Deprecated) --- analysis of protein helices -==================================================== - -:Author: Benjamin Hall , Oliver Beckstein, Xavier Deupi -:Year: 2009, 2011, 2013 -:License: GNU General Public License v2 (or higher) - -.. note:: - - This module was deprecated in 1.0 and will be removed in 2.0. - Please use MDAnalysis.analysis.helix_analysis instead. - - -The :mod:`MDAnalysis.analysis.helanal` module is a Python implementation of the -HELANAL_ algorithm [Bansal2000]_ in `helanal.f`_, which is also available -through the `HELANAL webserver`_. - -Please cite the paper [Bansal2000]_ (and possibly [Kumar1996]_ and -[Kumar1998]_) in published work when using -:mod:`~MDAnalysis.analysis.helanal.helanal_trajectory` or -:mod:`~MDAnalysis.analysis.helanal.helanal_main`. - -HELANAL_ quantifies the geometry of helices in proteins on the basis of their Cα -atoms alone. It can extract the helices from the structure files and then -characterises the overall geometry of each helix as being linear, curved or -kinked, in terms of its local structural features, viz. local helical twist and -rise, virtual torsion angle, local helix origins and bending angles between -successive local helix axes. Even helices with large radius of curvature are -unambiguously identified as being linear or curved. The program can also be -used to differentiate a kinked helix and other motifs, such as helix-loop-helix -or a helix-turn-helix (with a single residue linker) with the help of local -bending angles. In addition to these, the program can also be used to -characterise the helix start and end as well as other types of secondary -structures. - -.. _HELANAL: http://www.ccrnp.ncifcrf.gov/users/kumarsan/HELANAL/helanal.html -.. _Helanal webserver: http://nucleix.mbu.iisc.ernet.in/helanal/helanal.shtml -.. `helanal.f`: http://www.webcitation.org/5y1RpVJtF -.. _`helanal.f`: http://www.ccrnp.ncifcrf.gov/users/kumarsan/HELANAL/helanal.f - -Background ----------- - -From the HELANAL_ home page: - -HELANAL_ can be used to characterize the geometry of helices with a minimum 9 -residues. The geometry of an alpha helix is characterized by computing local -helix axes and local helix origins for four contiguous C-Alpha atoms, using the -procedure of Sugeta and Miyazawa [Sugeta1967]_ and sliding this window over -the length of the helix in steps of one C-alpha atom. - -The angles between successive local helix axes can identify *local bends* or -*kinks* as well as occurrence of *smooth curvature* in the helix. A matrix, whose -elements *M(I, J)* are the *bending angles* between local helix axes *I* and *J*, -is obtained to get an idea about the overall geometry of the helix. - -*Unit twist* and *unit height* of the alpha helix are also computed to analyze the -uniformity of the helix. The *local helix origins* trace out the path described -by the helix in three dimensional space. The local helix origins are reoriented -in *X-Y* plane and the reoriented points are used to fit a circle as well as a -line, by least squares method. Based on the relative goodness of line and -circle fit to local helix origins, the helix is *classified as being linear or -curved*. A helix is classified as being *kinked*, if at least one local bending -angle in the middle of the helix is greater than 20 degrees. - - -References ----------- - -.. [Sugeta1967] Sugeta, H. and Miyazawa, T. 1967. General method for - calculating helical parameters of polymer chains from bond lengths, bond - angles and internal rotation angles. *Biopolymers* 5 673 - 679 - -.. [Kumar1996] Kumar, S. and Bansal, M. 1996. Structural and sequence - characteristics of long alpha-helices in globular proteins. *Biophysical - Journal* 71(3):1574-1586. - -.. [Kumar1998] Kumar, S. and Bansal, M. 1998. Geometrical and sequence - characteristics of alpha helices in globular proteins. *Biophysical Journal* - 75(4):1935-1944. - -.. [Bansal2000] Bansal M, Kumar S, Velavan R. 2000. - HELANAL - A program to characterise helix geometry in proteins. - *J Biomol Struct Dyn.* 17(5):811-819. - -Functions ---------- - -.. autofunction:: helanal_trajectory -.. autofunction:: helanal_main - -""" -import os - -import numpy as np - -import MDAnalysis -from MDAnalysis.lib.log import ProgressBar -from MDAnalysis.lib import mdamath - -import warnings -import logging -logger = logging.getLogger("MDAnalysis.analysis.helanal") - -warnings.warn("This module is deprecated as of MDAnalysis version 1.0. " - "It will be removed in MDAnalysis version 2.0." - "Please use MDAnalysis.analysis.helix_analysis instead.", - category=DeprecationWarning) - -def center(coordinates): - """Return the geometric center (centroid) of the coordinates. - - Coordinates must be "list of cartesians", i.e. a Nx3 array. - """ - return np.mean(coordinates, axis=0) - -def vecnorm(a): - """Return a/|a|""" - return a / mdamath.norm(a) - -def wrapangle(angle): - """Wrap angle (in radians) to be within -pi < angle =< pi""" - if angle > np.pi: - angle -= 2 * np.pi - elif angle <= -np.pi: - angle += 2 * np.pi - return angle - -def sample_sd(a, dummy): - return np.std(a, ddof=1) - -def mean_abs_dev(a, mean_a=None): - if mean_a is None: - mean_a = np.mean(a) - return np.mean(np.fabs(a - mean_a)) - -def helanal_trajectory(universe, select="name CA", - begin=None, finish=None, - matrix_filename="bending_matrix.dat", - origin_pdbfile="origin.pdb", - summary_filename="summary.txt", - screw_filename="screw.xvg", - tilt_filename="local_tilt.xvg", - fitted_tilt_filename="fit_tilt.xvg", - bend_filename="local_bend.xvg", - twist_filename="unit_twist.xvg", - prefix="helanal_", ref_axis=None, - verbose=False): - """Perform HELANAL helix analysis on all frames in `universe`. - - Parameters - ---------- - universe : Universe - select : str (optional) - selection string that selects Calpha atoms [``"name CA"``] - begin : float (optional) - start analysing for time (ps) >= *begin*; ``None`` starts from the - beginning [``None``] - finish : float (optional) - stop analysis for time (ps) =< *finish*; ``None`` goes to the - end of the trajectory [``None``] - matrix_filename : str (optional) - Output file- bending matrix [``"bending_matrix.dat"``] - origin_pdbfile : str (optional) - Output file- origin pdb file [``"origin.pdb"``] - summary_filename : str (optional) - Output file- all of the basic data [``"summary.txt"``] - screw_filename : str (optional) - Output file- local tilts of individual residues from 2 to n-1 - [``"screw.xvg"``] - tilt_filename : str (optional) - Output file- tilt of line of best fit applied to origin axes - [``"local_tilt.xvg"``] - bend_filename : str (optional) - Output file- local bend angles between successive local helix axes - [``"local_bend.xvg"``] - twist_filename : str (optional) - Output file- local unit twist between successive helix turns - [``"unit_twist.xvg"``] - prefix : str (optional) - Prefix to add to all output file names; set to ``None`` to disable - [``"helanal__"``] - ref_axis : array_like (optional) - Calculate tilt angle relative to the axis; if ``None`` then ``[0,0,1]`` - is chosen [``None``] - verbose : bool (optional) - Toggle diagnostic outputs. [``True``] - - Raises - ------ - ValueError - If the specified start (begin) time occurs after the end of the - trajectory object. - If the specified finish time precedes the specified start time or - current time stamp of trajectory object. - - Notes - ----- - Only a single helix is analyzed. Use the selection to specify the helix, - e.g. with "name CA and resid 1:20" or use start=1, stop=20. - - - .. versionchanged:: 0.13.0 - New `quiet` keyword to silence frame progress output and most of the - output that used to be printed to stdout is now logged to the logger - *MDAnalysis.analysis.helanal* (at logelevel *INFO*). - - .. versionchanged:: 0.16.0 - Removed the `start` and `end` keywords for selecting residues because this can - be accomplished more transparently with `select`. The first and last resid - are directly obtained from the selection. - - .. deprecated:: 0.16.0 - The `quiet` keyword argument is deprecated in favor of the new - `verbose` one. - - .. versionchanged:: 0.20.0 - ProgressMeter now iterates over the number of frames analysed. - - .. versionchanged:: 1.0.0 - Changed `selection` keyword to `select` - """ - - warnings.warn("This function is deprecated as of MDAnalysis version 1.0. " - "It will be removed in MDAnalysis version 2.0. Please use " - "MDAnalysis.analysis.helix_analysis.HELANAL instead.", - category=DeprecationWarning) - - if ref_axis is None: - ref_axis = np.array([0., 0., 1.]) - else: - # enable MDA API so that one can use a tuple of atoms or AtomGroup with - # two atoms - ref_axis = np.asarray(ref_axis) - - ca = universe.select_atoms(select) - start, end = ca.resids[[0, -1]] - trajectory = universe.trajectory - - # Validate user supplied begin / end times - traj_end_time = trajectory.ts.time + trajectory.totaltime - - if begin is not None: - if traj_end_time < begin: - # Begin occurs after the end of the trajectory, throw error - msg = ("The input begin time ({0} ps) occurs after the end " - "of the trajectory ({1} ps)".format(begin, traj_end_time)) - raise ValueError(msg) - elif trajectory.ts.time > begin: - # Begin occurs before trajectory start, warn and reset - msg = ("The input begin time ({0} ps) precedes the starting " - "trajectory time --- Setting starting frame to 0".format( - begin)) - warnings.warn(msg) - logger.warning(msg) - start_frame = None - else: - start_frame = int(np.ceil((begin - trajectory.ts.time) - / trajectory.ts.dt)) - else: - start_frame = None - - if finish is not None: - if (begin is not None) and (begin > finish): - # finish occurs before begin time - msg = ("The input finish time ({0} ps) precedes the input begin " - "time ({1} ps)".format(finish, begin)) - raise ValueError(msg) - elif trajectory.ts.time > finish: - # you'd be starting with a finish time(in ps) that has already - # passed or is not available - msg = ("The input finish time ({0} ps) precedes the current " - "trajectory time ({1} ps)".format(finish, trajectory.time)) - raise ValueError(msg) - elif traj_end_time < finish: - # finish time occurs after the end of trajectory, warn - msg = ("The input finish time ({0} ps) occurs after the end of " - "the trajectory ({1} ps). Finish time will be set to the " - "end of the trajectory".format(finish, traj_end_time)) - warnings.warn(msg) - logger.warning(msg) - end_frame = None - else: - # To replicate the original behaviour of break when - # trajectory.time > finish, we add 1 here. - end_frame = int(np.floor((finish - trajectory.ts.time) - // trajectory.ts.dt) + 1) - else: - end_frame = None - - start_frame, end_frame, frame_step = trajectory.check_slice_indices( - start_frame, end_frame, 1) - n_frames = len(range(start_frame, end_frame, frame_step)) - - if start is not None and end is not None: - logger.info("Analysing from residue %d to %d", start, end) - elif start is not None and end is None: - logger.info("Analysing from residue %d to the C termini", start) - elif start is None and end is not None: - logger.info("Analysing from the N termini to %d", end) - logger.info("Analysing %d/%d residues", ca.n_atoms, universe.atoms.n_residues) - - if prefix is not None: - prefix = str(prefix) - matrix_filename = prefix + matrix_filename - origin_pdbfile = prefix + origin_pdbfile - summary_filename = prefix + summary_filename - screw_filename = prefix + screw_filename - tilt_filename = prefix + tilt_filename - fitted_tilt_filename = prefix + fitted_tilt_filename - bend_filename = prefix + bend_filename - twist_filename = prefix + twist_filename - backup_file(matrix_filename) - backup_file(origin_pdbfile) - backup_file(summary_filename) - backup_file(screw_filename) - backup_file(tilt_filename) - backup_file(fitted_tilt_filename) - backup_file(bend_filename) - backup_file(twist_filename) - - global_height = [] - global_twist = [] - global_rnou = [] - global_bending = [] - global_bending_matrix = [] - global_tilt = [] - global_fitted_tilts = [] - global_screw = [] - - for ts in ProgressBar(trajectory[start_frame:end_frame:frame_step], - verbose=verbose, desc="Helix analysis"): - - frame = ts.frame - ca_positions = ca.positions - twist, bending_angles, height, rnou, origins, local_helix_axes, local_screw_angles = \ - main_loop(ca_positions, ref_axis=ref_axis) - - origin_pdb(origins, origin_pdbfile) - - #calculate local bending matrix( it is looking at all i, j combinations) - if len(global_bending_matrix) == 0: - global_bending_matrix = [[[] for item in local_helix_axes] for item in local_helix_axes] - - for i in range(len(local_helix_axes)): - for j in range(i + 1, len(local_helix_axes)): - angle = np.rad2deg(np.arccos(np.dot(local_helix_axes[i], local_helix_axes[j]))) - global_bending_matrix[i][j].append(angle) - #global_bending_matrix[j][i].append(angle) - #global_bending_matrix[i][i].append(0.) - - fit_vector, fit_tilt = vector_of_best_fit(origins) - global_height += height - global_twist += twist - global_rnou += rnou - #global_screw.append(local_screw_angles) - global_fitted_tilts.append(np.rad2deg(fit_tilt)) - - #print out rotations across the helix to a file - with open(twist_filename, "a") as twist_output: - print(frame, end='', file=twist_output) - for loc_twist in twist: - print(loc_twist, end='', file=twist_output) - print("", file=twist_output) - - with open(bend_filename, "a") as bend_output: - print(frame, end='', file=bend_output) - for loc_bend in bending_angles: - print(loc_bend, end='', file=bend_output) - print("", file=bend_output) - - with open(screw_filename, "a") as rot_output: - print(frame, end='', file=rot_output) - for rotation in local_screw_angles: - print(rotation, end='', file=rot_output) - print("", file=rot_output) - - with open(tilt_filename, "a") as tilt_output: - print(frame, end='', file=tilt_output) - for tilt in local_helix_axes: - print(np.rad2deg(mdamath.angle(tilt, ref_axis)), - end='', file=tilt_output) - print("", file=tilt_output) - - with open(fitted_tilt_filename, "a") as tilt_output: - print(frame, np.rad2deg(fit_tilt), file=tilt_output) - - if len(global_bending) == 0: - global_bending = [[] for item in bending_angles] - #global_tilt = [ [] for item in local_helix_axes ] - for store, tmp in zip(global_bending, bending_angles): - store.append(tmp) - #for store,tmp in zip(global_tilt,local_helix_axes): store.append(mdamath.angle(tmp,ref_axis)) - - twist_mean, twist_sd, twist_abdev = stats(global_twist) - height_mean, height_sd, height_abdev = stats(global_height) - rnou_mean, rnou_sd, rnou_abdev = stats(global_rnou) - ftilt_mean, ftilt_sd, ftilt_abdev = stats(global_fitted_tilts) - - bending_statistics = [stats(item) for item in global_bending] - #tilt_statistics = [ stats(item) for item in global_tilt] - - bending_statistics_matrix = [[stats(col) for col in row] for row in global_bending_matrix] - with open(matrix_filename, 'w') as mat_output: - print("Mean", file=mat_output) - for row in bending_statistics_matrix: - for col in row: - formatted_angle = "{0:6.1f}".format(col[0]) - print(formatted_angle, end='', file=mat_output) - print('', file=mat_output) - - print('\nSD', file=mat_output) - for row in bending_statistics_matrix: - for col in row: - formatted_angle = "{0:6.1f}".format(col[1]) - print(formatted_angle, end='', file=mat_output) - print('', file=mat_output) - - print("\nABDEV", file=mat_output) - for row in bending_statistics_matrix: - for col in row: - formatted_angle = "{0:6.1f}".format(col[2]) - print(formatted_angle, end='', file=mat_output) - print('', file=mat_output) - - logger.info("Height: %g SD: %g ABDEV: %g (Angstroem)", height_mean, height_sd, height_abdev) - logger.info("Twist: %g SD: %g ABDEV: %g", twist_mean, twist_sd, twist_abdev) - logger.info("Residues/turn: %g SD: %g ABDEV: %g", rnou_mean, rnou_sd, rnou_abdev) - logger.info("Fitted tilt: %g SD: %g ABDEV: %g", ftilt_mean, ftilt_sd, ftilt_abdev) - logger.info("Local bending angles:") - residue_statistics = list(zip(*bending_statistics)) - measure_names = ["Mean ", "SD ", "ABDEV"] - if start is None: - output = " ".join(["{0:8d}".format(item) - for item in range(4, len(residue_statistics[0]) + 4)]) - else: - output = " ".join(["{0:8d}".format(item) - for item in range(start + 3, len(residue_statistics[0]) + start + 3)]) - logger.info("ResID %s", output) - for measure, name in zip(residue_statistics, measure_names): - output = str(name) + " " - output += " ".join(["{0:8.1f}".format(residue) for residue in measure]) - logger.info(output) - - with open(summary_filename, 'w') as summary_output: - print("Height:", height_mean, "SD", height_sd, "ABDEV", height_abdev, '(nm)', file=summary_output) - print("Twist:", twist_mean, "SD", twist_sd, "ABDEV", twist_abdev, - file=summary_output) - print("Residues/turn:", rnou_mean, "SD", rnou_sd, "ABDEV", rnou_abdev, - file=summary_output) - print("Local bending angles:", file=summary_output) - residue_statistics = list(zip(*bending_statistics)) - measure_names = ["Mean ", "SD ", "ABDEV"] - print("ResID", end='', file=summary_output) - if start is None: - for item in range(4, len(residue_statistics[0]) + 4): - output = "{0:8d}".format(item) - print(output, end='', file=summary_output) - else: - for item in range(start + 3, len(residue_statistics[0]) + start + 3): - output = "{0:8d}".format(item) - print(output, end='', file=summary_output) - print('', file=summary_output) - - for measure, name in zip(residue_statistics, measure_names): - print(name, end='', file=summary_output) - for residue in measure: - output = "{0:8.1f}".format(residue) - print(output, end='', file=summary_output) - print('', file=summary_output) - - -def tilt_correct(number): - """Changes an angle (in degrees) so that it is between 0º and 90º""" - if number < 90.: - return number - else: - return 180. - number - - -def backup_file(filename): - if os.path.exists(filename): - target_name = "#" + filename - failure = True - if not os.path.exists(target_name): - os.rename(filename, target_name) - failure = False - else: - for i in range(20): - alt_target_name = target_name + "." + str(i) - if os.path.exists(alt_target_name): - continue - else: - os.rename(filename, alt_target_name) - failure = False - break - if failure: - raise IOError("Too many backups. Clean up and try again") - - -def stats(some_list): - if len(some_list) == 0: - return [0, 0, 0] - list_mean = np.mean(some_list) - list_sd = sample_sd(some_list, list_mean) - list_abdev = mean_abs_dev(some_list, list_mean) - return [list_mean, list_sd, list_abdev] - - -def helanal_main(pdbfile, select="name CA", ref_axis=None): - """Simple HELANAL_ run on a single frame PDB/GRO. - - Computed data are returned as a dict and also logged at level INFO to the - logger *MDAnalysis.analysis.helanal*. A simple way to enable a logger is to - use :func:`~MDAnalysis.lib.log.start_logging`. - - Parameters - ---------- - pdbfile : str - filename of the single-frame input file - select : str (optional) - selection string, default is "name CA" to select all C-alpha atoms. - ref_axis : array_like (optional) - Calculate tilt angle relative to the axis; if ``None`` then ``[0,0,1]`` - is chosen [``None``] - - Returns - ------- - result : dict - The `result` contains keys - * Height: mean, stdev, abs dev - * Twist: mean, stdev, abs dev - * Residues/turn: mean, stdev, abs dev - * Local bending angles: array for computed angles (per residue) - * Unit twist angles: array for computed angles (per residue) - * Best fit tilt - * Rotation angles: local screw angles (per residue) - - - Notes - ----- - Only a single helix is analyzed. Use the selection to specify the - helix, e.g. with "name CA and resid 1:20". - - - Example - ------- - Analyze helix 8 in AdK (PDB 4AKE); the standard logger is started and - writes output to the file ``MDAnalysis.log``:: - - MDAnalysis.start_logging() - data = MDAnalysis.analysis.helanal_main("4ake_A.pdb", select="name CA and resnum 161-187") - - - .. versionchanged:: 0.13.0 - All output is returned as a dict and logged to the logger - *MDAnalysis.analysis.helanal* instead of being printed to stdout. - - .. versionchanged:: 0.16.0 - Removed the `start` and `end` keywords for selecting residues because this can - be accomplished more transparently with `select`. - - .. versionchanged:: 1.0.0 - Changed `selection` keyword to `select` - - """ - - warnings.warn("This function is deprecated as of MDAnalysis version 1.0. " - "It will be removed in MDAnalysis version 2.0. Please use " - "MDAnalysis.analysis.helix_analysis.helix_analysis on " - "a Universe instead.", - category=DeprecationWarning) - - universe = MDAnalysis.Universe(pdbfile) - ca = universe.select_atoms(select) - - logger.info("Analysing %d/%d residues", ca.n_atoms, universe.atoms.n_residues) - - twist, bending_angles, height, rnou, origins, local_helix_axes, local_screw_angles = \ - main_loop(ca.positions, ref_axis=ref_axis) - - #TESTED- origins are correct - #print current_origin - #print origins - - max_angle = np.max(bending_angles) - mean_angle = np.mean(bending_angles) - #sd calculated using n-1 to replicate original fortran- assumes a limited sample so uses the sample standard - # deviation - sd_angle = sample_sd(bending_angles, mean_angle) - mean_absolute_deviation_angle = mean_abs_dev(bending_angles, mean_angle) - #TESTED- stats correct - #print max_angle, mean_angle, sd_angle, mean_absolute_deviation_angle - - #calculate local bending matrix(now it is looking at all i, j combinations) - # (not used for helanal_main()) -# for i in local_helix_axes: -# for j in local_helix_axes: -# if (i == j).all(): -# angle = 0. -# else: -# angle = np.rad2deg(np.arccos(np.dot(i, j))) -# #string_angle = "%6.0f\t" % angle -# #print string_angle, -# #print '' -# #TESTED- local bending matrix! - - #Average helical parameters - mean_twist = np.mean(twist) - sd_twist = sample_sd(twist, mean_twist) - abdev_twist = mean_abs_dev(twist, mean_twist) - #TESTED-average twists - #print mean_twist, sd_twist, abdev_twist - mean_rnou = np.mean(rnou) - sd_rnou = sample_sd(rnou, mean_rnou) - abdev_rnou = mean_abs_dev(rnou, mean_rnou) - #TESTED-average residues per turn - #print mean_rnou, sd_rnou, abdev_rnou - mean_height = np.mean(height) - sd_height = sample_sd(height, mean_height) - abdev_height = mean_abs_dev(height, mean_height) - #TESTED- average rises - - #calculate best fit vector and tilt of said vector - fit_vector, fit_tilt = vector_of_best_fit(origins) - - data = { - 'Height': np.array([mean_height, sd_height, abdev_height]), - 'Twist': np.array([mean_twist, sd_twist, abdev_twist]), - 'Residues/turn': np.array([mean_rnou, sd_rnou, abdev_rnou]), - 'Local bending angles': np.asarray(bending_angles), - 'Unit twist angles': np.asarray(twist), - 'Best fit tilt': fit_tilt, - 'Rotation Angles': np.asarray(local_screw_angles), - } - - logger.info("Height: %g SD: %g ABDEV: %g (Angstroem)", mean_height, sd_height, abdev_height) - logger.info("Twist: %g SD: %g ABDEV: %g", mean_twist, sd_twist, abdev_twist) - logger.info("Residues/turn: %g SD: %g ABDEV: %g", mean_rnou, sd_rnou, abdev_rnou) - - output = " ".join(["{0:8.1f}\t".format(angle) for angle in bending_angles]) - logger.info("Local bending angles: %s", output) - - output = " ".join(["{0:8.1f}\t".format(twist_ang) for twist_ang in twist]) - logger.info("Unit twist angles: %s", output) - - logger.info("Best fit tilt: %g", fit_tilt) - - output = " ".join(["{0:.1f}".format(item) for item in local_screw_angles]) - logger.info("Rotation Angles from 1 to n-1 (local screw angles): %s", output) - - return data - -def origin_pdb(origins, pdbfile): - """Write origins to PDB (multi-frame). - - This PDB can be loaded together with the trajectory into, e.g. VMD_, to - view the helix axis together with all the atoms. - """ - with open(pdbfile, 'a') as output: - i = 1 - for xyz in origins: - tmp = "ATOM {0:3d} CA ALA {1:3d} {2:8.3f}{3:8.3f}{4:8.3f} 1.00 0.00".format(i, i, xyz[0], xyz[1], xyz[2]) - print(tmp, file=output) - i += 1 - print("TER\nENDMDL", file=output) - - -def main_loop(positions, ref_axis=None): - # rewrite in cython? - - if ref_axis is None: - ref_axis = np.array([0., 0., 1.]) - else: - ref_axis = np.asarray(ref_axis) - twist = [] - rnou = [] - height = [] - origins = [[0., 0., 0.] for item in positions[:-2]] - local_helix_axes = [] - location_rotation_vectors = [] - for i in range(len(positions) - 3): - vec12 = positions[i + 1] - positions[i] - vec23 = positions[i + 2] - positions[i + 1] - vec34 = positions[i + 3] - positions[i + 2] - - dv13 = vec12 - vec23 - dv24 = vec23 - vec34 - - #direction of the local helix axis - current_uloc = vecnorm(np.cross(dv13, dv24)) - local_helix_axes.append(current_uloc) - - #TESTED- Axes correct - #print current_uloc - - dmag = mdamath.norm(dv13) - emag = mdamath.norm(dv24) - - costheta = np.dot(dv13, dv24) / (dmag * emag) - #rnou is the number of residues per turn - current_twist = np.arccos(costheta) - twist.append(np.rad2deg(current_twist)) - rnou.append(2 * np.pi / current_twist) - #radius of local helix cylinder radmag - - costheta1 = 1.0 - costheta - radmag = (dmag * emag) ** 0.5 / (2 * costheta1) - - #Height of local helix cylinder - current_height = np.dot(vec23, current_uloc) - height.append(current_height) - #TESTED- Twists etc correct - #print current_twist*180/np.pi, 2*np.pi/current_twist, height - - dv13 = vecnorm(dv13) - dv24 = vecnorm(dv24) - - #record local rotation - location_rotation_vectors.append(dv13) - - rad = [radmag * item for item in dv13] - current_origin = [(item[0] - item[1]) for item in zip(positions[i + 1], rad)] - origins[i] = current_origin - - #TESTED- origins are correct - #print current_origin - - rad = [radmag * item for item in dv24] - current_origin = [(item[0] - item[1]) for item in zip(positions[i + 2], rad)] - origins[i + 1] = current_origin - #Record final rotation vector - location_rotation_vectors.append(dv24) - - #local bending angles (eg i > i+3, i+3 > i+6) - - bending_angles = [0 for item in range(len(local_helix_axes) - 3)] - for axis in range(len(local_helix_axes) - 3): - angle = np.arccos(np.dot(local_helix_axes[axis], local_helix_axes[axis + 3])) - bending_angles[axis] = np.rad2deg(angle) - #TESTED- angles are correct - #print np.rad2deg(angle) - - local_screw_angles = [] - #Calculate rotation angles for (+1) to (n-1) - fit_vector, fit_tilt = vector_of_best_fit(origins) - for item in location_rotation_vectors: - local_screw_tmp = np.rad2deg(rotation_angle(fit_vector, ref_axis, item)) - #print local_screw_tmp - local_screw_angles.append(local_screw_tmp) - - return twist, bending_angles, height, rnou, origins, local_helix_axes, local_screw_angles - - -def rotation_angle(helix_vector, axis_vector, rotation_vector): - reference_vector = np.cross(np.cross(helix_vector, axis_vector), helix_vector) - second_reference_vector = np.cross(axis_vector, helix_vector) - screw_angle = mdamath.angle(reference_vector, rotation_vector) - alt_screw_angle = mdamath.angle(second_reference_vector, rotation_vector) - updown = np.cross(reference_vector, rotation_vector) - - if not (np.pi < screw_angle < 3 * np.pi / 4): - if screw_angle < np.pi / 4 and alt_screw_angle < np.pi / 2: - screw_angle = np.pi / 2 - alt_screw_angle - elif screw_angle < np.pi / 4 and alt_screw_angle > np.pi / 2: - screw_angle = alt_screw_angle - np.pi / 2 - elif screw_angle > 3 * np.pi / 4 and alt_screw_angle < np.pi / 2: - screw_angle = np.pi / 2 + alt_screw_angle - elif screw_angle > 3 * np.pi / 4 and alt_screw_angle > np.pi / 2: - screw_angle = 3 * np.pi / 2 - alt_screw_angle - else: - logger.debug("Big Screw Up: screw_angle=%g degrees", np.rad2deg(screw_angle)) - - if mdamath.norm(updown) == 0: - logger.warning("PROBLEM (vector is at 0 or 180)") - - helix_dot_rehelix = mdamath.angle(updown, helix_vector) - - #if ( helix_dot_rehelix < np.pi/2 and helix_dot_rehelix >= 0 )or helix_dot_rehelix <-np.pi/2: - if (-np.pi / 2 < helix_dot_rehelix < np.pi / 2) or (helix_dot_rehelix > 3 * np.pi / 2): - screw_angle = -screw_angle - - return screw_angle - - -def vector_of_best_fit(origins): - origins = np.asarray(origins) - centroids = center(origins) - M = origins - centroids - A = np.dot(M.transpose(), M) - u, s, vh = np.linalg.linalg.svd(A) - vector = vh[0] - #Correct vector to face towards first residues - rough_helix = origins[0] - centroids - agreement = mdamath.angle(rough_helix, vector) - if not (-np.pi / 2 < agreement < np.pi / 2): - vector *= -1 - best_fit_tilt = mdamath.angle(vector, [0, 0, 1]) - return vector, best_fit_tilt diff --git a/package/MDAnalysis/analysis/helix_analysis.py b/package/MDAnalysis/analysis/helix_analysis.py index ce3b40ce6a0..197ef6d048a 100644 --- a/package/MDAnalysis/analysis/helix_analysis.py +++ b/package/MDAnalysis/analysis/helix_analysis.py @@ -42,6 +42,15 @@ .. _HELANAL: https://pubmed.ncbi.nlm.nih.gov/10798526/ +.. [Sugeta1967] Sugeta, H. and Miyazawa, T. 1967. General method for + calculating helical parameters of polymer chains from bond lengths, bond + angles and internal rotation angles. *Biopolymers* 5 673 - 679 + +.. [Bansal2000] Bansal M, Kumar S, Velavan R. 2000. + HELANAL - A program to characterise helix geometry in proteins. + *J Biomol Struct Dyn.* 17(5):811-819. + + Example use ----------- diff --git a/package/doc/sphinx/source/documentation_pages/analysis/helanal.rst b/package/doc/sphinx/source/documentation_pages/analysis/helanal.rst deleted file mode 100644 index d61297342e2..00000000000 --- a/package/doc/sphinx/source/documentation_pages/analysis/helanal.rst +++ /dev/null @@ -1,2 +0,0 @@ -.. automodule:: MDAnalysis.analysis.helanal - diff --git a/package/doc/sphinx/source/documentation_pages/analysis_modules.rst b/package/doc/sphinx/source/documentation_pages/analysis_modules.rst index 06474b4f8c1..95605bace5b 100644 --- a/package/doc/sphinx/source/documentation_pages/analysis_modules.rst +++ b/package/doc/sphinx/source/documentation_pages/analysis_modules.rst @@ -108,7 +108,6 @@ Macromolecules :maxdepth: 1 analysis/gnm - analysis/helanal analysis/helix_analysis analysis/dihedrals diff --git a/testsuite/MDAnalysisTests/analysis/test_helanal.py b/testsuite/MDAnalysisTests/analysis/test_helanal.py deleted file mode 100644 index f6aaa40bb01..00000000000 --- a/testsuite/MDAnalysisTests/analysis/test_helanal.py +++ /dev/null @@ -1,209 +0,0 @@ -# -*- 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 GNU Public Licence, v2 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 re - -import numpy as np -import pytest -from numpy.testing import assert_equal, assert_almost_equal - -import MDAnalysis as mda -import MDAnalysis.analysis.helanal -from MDAnalysisTests.datafiles import (GRO, XTC, PSF, DCD, PDB_small, - HELANAL_BENDING_MATRIX, - HELANAL_BENDING_MATRIX_SUBSET) - -# reference data from a single PDB file: -# data = MDAnalysis.analysis.helanal.helanal_main(PDB_small, -# select="name CA and resnum 161-187") -HELANAL_SINGLE_DATA = { - 'Best fit tilt': 1.3309656332019535, - 'Height': np.array([ 1.5286051 , 0.19648294, 0.11384312], - dtype=np.float32), - 'Local bending angles': - np.array([ 3.44526005, 4.85425806, 4.69548464, 2.39473653, - 3.56172442, 3.97128344, 3.41563916, 1.86140978, - 5.22997046, 5.41381264, 27.49601364, 39.69839478, - 35.05921936, 21.78928566, 9.8632431 , 8.80066967, - 5.5344553 , 6.14356709, 10.15450764, 11.07686138, - 9.23541832], dtype=np.float32), - 'Residues/turn': np.array([ 3.64864163, 0.152694 , 0.1131402 ]), - 'Rotation Angles': - np.array([ 87.80540079, -171.86019984, -75.2341296 , 24.61695962, - 121.77104796, -134.94786976, -35.07857424, 58.9621866 , - 159.40210233, -104.83368122, -7.54816243, 87.40202629, - -176.13071955, -89.13196878, 17.17321345, 105.26627814, - -147.00075298, -49.36850775, 54.24557615, 156.06486532, - -110.82698327, -5.72138626, 85.36050546, -167.28218858, - -68.23076936]), - 'Twist': np.array([ 98.83011627, 4.08171701, 3.07253003], - dtype=np.float32), - 'Unit twist angles': - np.array([ 97.23709869, 99.09676361, 97.25350952, 101.76019287, - 100.42689514, 97.08784485, 97.07430267, 98.33553314, - 97.86578369, 95.45792389, 97.10089111, 95.26415253, - 87.93136597, 108.38458252, 95.27167511, 104.01931763, - 100.7199707 , 101.48034668, 99.64170074, 94.78946686, - 102.50147247, 97.25154877, 104.54204559, 101.42829895], - dtype=np.float32), - } - - -def read_bending_matrix(fn): - """Read helanal_bending_matrix.dat into dict of numpy arrays. - - This is a quick and dirty parser with no error checking. - - Format:: - - Mean - 0.0 5.7 10.9 .... - . - - SD - .... - . - - ABDEV - .... - . - - Returns - ------- - data : dict - dictionary with keys 'Mean', 'SD', 'ABDEV' and NxN matrices. - """ - data = {} - current = None - with open(fn) as bendingmatrix: - for line in bendingmatrix: - line = line.strip() - if not line: - continue - if re.match("\D+", line): - label = line.split()[0] - current = data[label] = [] - else: - current.append([float(x) for x in line.split()]) - for k,v in data.items(): - data[k] = np.array(v) - return data - - -def test_helanal_trajectory(tmpdir, reference=HELANAL_BENDING_MATRIX, - outfile="helanal_bending_matrix.dat"): - u = mda.Universe(PSF, DCD) - with tmpdir.as_cwd(): - # Helix 8: 161 - 187 http://www.rcsb.org/pdb/explore.do?structureId=4AKE - MDAnalysis.analysis.helanal.helanal_trajectory( - u, select="name CA and resnum 161-187") - bendingmatrix = read_bending_matrix(outfile) - ref = read_bending_matrix(reference) - assert_equal(sorted(bendingmatrix.keys()), sorted(ref.keys()), - err_msg="different contents in bending matrix data file") - for label in ref.keys(): - assert_almost_equal( - bendingmatrix[label], ref[label], err_msg="bending matrix " - "stats for {0} mismatch".format(label)) - - -def test_helanal_trajectory_slice(tmpdir, - reference=HELANAL_BENDING_MATRIX_SUBSET, - outfile="helanal_bending_matrix.dat"): - """Simple regression test to validate that begin/finish work as - intended. In this case, frames 10 (time: 10.999999031120204) through to - 79 (time: 79.99999295360149) should be picked up.""" - u = mda.Universe(PSF, DCD) - with tmpdir.as_cwd(): - # Helix 8: 161 - 187 http://www.rcsb.org/pdb/explore.do?structureId=4AKE - MDAnalysis.analysis.helanal.helanal_trajectory( - u, select="name CA and resnum 161-187", begin=10, finish=80 - ) - bendingmatrix = read_bending_matrix(outfile) - ref = read_bending_matrix(reference) - assert_equal(sorted(bendingmatrix.keys()), sorted(ref.keys()), - err_msg="different contents in bending matrix data file") - for label in ref.keys(): - assert_almost_equal( - bendingmatrix[label], ref[label], err_msg="bending matrix " - "starts for {0} mismatch".format(label)) - - -def test_helanal_main(reference=HELANAL_SINGLE_DATA): - u = mda.Universe(PDB_small) - # Helix 8: 161 - 187 http://www.rcsb.org/pdb/explore.do?structureId=4AKE - data = MDAnalysis.analysis.helanal.helanal_main( - PDB_small, select="name CA and resnum 161-187") - ref = reference - assert_equal(sorted(data.keys()), sorted(ref.keys()), - err_msg="different contents in data dict") - for label in ref.keys(): - assert_almost_equal(data[label], ref[label], decimal=4, - err_msg="data[{0}] mismatch".format(label)) - - -def test_exceptions(tmpdir): - """Testing exceptions which can be raised""" - u = MDAnalysis.Universe(GRO, XTC) - u.trajectory[1] - - # Testing xtc striding: Check for resolution of Issue #188 - with tmpdir.as_cwd(): - with pytest.raises(ValueError): - MDAnalysis.analysis.helanal.helanal_trajectory( - u, select="name CA", finish=5 - ) - - with tmpdir.as_cwd(): - with pytest.raises(ValueError): - MDAnalysis.analysis.helanal.helanal_trajectory( - u, select="name CA", begin=1, finish=0 - ) - - with tmpdir.as_cwd(): - with pytest.raises(ValueError): - MDAnalysis.analysis.helanal.helanal_trajectory( - u, select="name CA", begin=99999 - ) - - -def test_warnings(tmpdir): - """Testing that a warning which can be raised""" - u = MDAnalysis.Universe(GRO, XTC) - u.trajectory[1] - - with tmpdir.as_cwd(): - with pytest.warns(UserWarning) as record: - MDAnalysis.analysis.helanal.helanal_trajectory( - u, select="name CA", begin=-1, finish=99999 - ) - - wmsg1 = ("The input begin time (-1 ps) precedes the starting " - "trajectory time --- Setting starting frame to 0".format( - -1,0)) - assert str(record[-2].message.args[0]) == wmsg1 - wmsg2 = ("The input finish time ({0} ps) occurs after the end of " - "the trajectory ({1} ps). Finish time will be set to " - "the end of the trajectory".format( - 99999,1000.0000762939453)) - assert str(record[-1].message.args[0]) == wmsg2 - From 2687c401742ef081684b93cc5c493dc0805a1686 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 28 Sep 2020 12:03:24 +1000 Subject: [PATCH 18/47] comment out parmed intersphinx --- package/doc/sphinx/source/conf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/doc/sphinx/source/conf.py b/package/doc/sphinx/source/conf.py index a149c769a8f..35e01de1ff6 100644 --- a/package/doc/sphinx/source/conf.py +++ b/package/doc/sphinx/source/conf.py @@ -344,7 +344,7 @@ 'https://networkx.github.io/documentation/stable/': None, 'https://www.mdanalysis.org/GridDataFormats/': None, 'https://gsd.readthedocs.io/en/stable/': None, - 'https://parmed.github.io/ParmEd/html/': None, + # 'https://parmed.github.io/ParmEd/html/': None, 'https://docs.h5py.org/en/stable': None, 'https://www.rdkit.org/docs/': None, } From 9b88b8358c12c9c8e185d8c17e44f575dbfc7407 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Wed, 30 Sep 2020 13:34:30 +0100 Subject: [PATCH 19/47] Removes element guessing from ParmedParser (Issue #2933) (#2959) * assigns empty string for missing elements * PEP8 fixes --- package/CHANGELOG | 2 + package/MDAnalysis/topology/ParmEdParser.py | 43 ++++++------ .../MDAnalysisTests/topology/test_parmed.py | 67 ++++++++++++------- 3 files changed, 66 insertions(+), 46 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 3a48ae9e2aa..4d32658309c 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -20,6 +20,8 @@ The rules for this file: * 2.0.0 Fixes + * ParmedParser no longer guesses elements if they are not recognised, instead + empty strings are assigned (Issue #2933) * Instead of using ATOM for both ATOM and HETATM, HETATM record type keyword is properly written out by PDB writer (Issue #1753, PR #2880). * Change referenced PDB standard version to 3.3 (Issue #2906). diff --git a/package/MDAnalysis/topology/ParmEdParser.py b/package/MDAnalysis/topology/ParmEdParser.py index 2961f8c4d17..e1525c87af0 100644 --- a/package/MDAnalysis/topology/ParmEdParser.py +++ b/package/MDAnalysis/topology/ParmEdParser.py @@ -1,5 +1,5 @@ # -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*- -# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 +# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 # # MDAnalysis --- https://www.mdanalysis.org # Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors @@ -25,14 +25,15 @@ ParmEd topology parser ====================== -Converts a `ParmEd `_ :class:`parmed.structure.Structure` into a :class:`MDAnalysis.core.Topology`. +Converts a `ParmEd `_ +:class:`parmed.structure.Structure` into a :class:`MDAnalysis.core.Topology`. Example ------- -If you want to use an MDAnalysis-written ParmEd structure for simulation -in ParmEd, you need to first read your files with ParmEd to include the +If you want to use an MDAnalysis-written ParmEd structure for simulation +in ParmEd, you need to first read your files with ParmEd to include the necessary topology parameters. :: >>> import parmed as pmd @@ -42,7 +43,7 @@ >>> prm -We can then convert this to an MDAnalysis structure, select only the +We can then convert this to an MDAnalysis structure, select only the protein atoms, and then convert it back to ParmEd. :: >>> u = mda.Universe(prm) @@ -53,7 +54,8 @@ >>> prm_prot -From here you can create an OpenMM simulation system and minimize the energy. :: +From here you can create an OpenMM simulation system and minimize the +energy. :: >>> import simtk.openmm as mm >>> import simtk.openmm.app as app @@ -81,12 +83,8 @@ """ import logging -import functools -from math import ceil import numpy as np -from ..lib.util import openany -from .guessers import guess_atom_element from .base import TopologyReaderBase, change_squash from .tables import Z2SYMB from ..core.topologyattrs import ( @@ -122,12 +120,14 @@ logger = logging.getLogger("MDAnalysis.topology.ParmEdParser") + def squash_identical(values): if len(values) == 1: return values[0] else: return tuple(values) + class ParmEdParser(TopologyReaderBase): """ For ParmEd structures @@ -153,6 +153,12 @@ def parse(self, **kwargs): Returns ------- MDAnalysis *Topology* object + + + .. versionchanged:: 2.0.0 + Elements are no longer guessed, if the elements present in the + parmed object are not recoginsed (usually given an atomic mass of 0) + then they will be assigned an empty string. """ structure = self.filename @@ -182,8 +188,6 @@ def parse(self, **kwargs): rmin14s = [] epsilon14s = [] - - for atom in structure.atoms: names.append(atom.name) masses.append(atom.mass) @@ -209,7 +213,7 @@ def parse(self, **kwargs): epsilons.append(atom.epsilon) rmin14s.append(atom.rmin_14) epsilon14s.append(atom.epsilon_14) - + attrs = [] n_atoms = len(names) @@ -220,7 +224,7 @@ def parse(self, **kwargs): try: elements.append(Z2SYMB[z]) except KeyError: - elements.append(guess_atom_element(name)) + elements.append('') # Make Atom TopologyAttrs for vals, Attr, dtype in ( @@ -232,7 +236,7 @@ def parse(self, **kwargs): (serials, Atomids, np.int32), (chainids, ChainIDs, object), - (altLocs, AltLocs, object), + (altLocs, AltLocs, object), (bfactors, Tempfactors, np.float32), (occupancies, Occupancies, np.float32), @@ -253,7 +257,8 @@ def parse(self, **kwargs): segids = np.array(segids, dtype=object) residx, (resids, resnames, chainids, segids) = change_squash( - (resids, resnames, chainids, segids), (resids, resnames, chainids, segids)) + (resids, resnames, chainids, segids), + (resids, resnames, chainids, segids)) n_residues = len(resids) attrs.append(Resids(resids)) @@ -284,7 +289,6 @@ def parse(self, **kwargs): cmap_values = {} cmap_types = [] - for bond in structure.bonds: idx = (bond.atom1.idx, bond.atom2.idx) if idx not in bond_values: @@ -299,11 +303,11 @@ def parse(self, **kwargs): bond_values, bond_types, bond_orders = [], [], [] else: bond_types, bond_orders = zip(*values) - + bond_types = list(map(squash_identical, bond_types)) bond_orders = list(map(squash_identical, bond_orders)) - attrs.append(Bonds(bond_values, types=bond_types, guessed=False, + attrs.append(Bonds(bond_values, types=bond_types, guessed=False, order=bond_orders)) for pmdlist, na, values, types in ( @@ -343,4 +347,3 @@ def parse(self, **kwargs): residue_segindex=segidx) return top - diff --git a/testsuite/MDAnalysisTests/topology/test_parmed.py b/testsuite/MDAnalysisTests/topology/test_parmed.py index 9676e694591..2d7278577d6 100644 --- a/testsuite/MDAnalysisTests/topology/test_parmed.py +++ b/testsuite/MDAnalysisTests/topology/test_parmed.py @@ -21,8 +21,10 @@ # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # import pytest -import MDAnalysis as mda +import numpy as np +from numpy.testing import assert_equal +import MDAnalysis as mda from MDAnalysisTests.topology.base import ParserBase from MDAnalysisTests.datafiles import ( PSF_NAMD_GBIS, @@ -31,6 +33,7 @@ pmd = pytest.importorskip('parmed') + class BaseTestParmedParser(ParserBase): parser = mda.topology.ParmEdParser.ParmEdParser expected_attrs = ['ids', 'names', 'types', 'masses', @@ -40,7 +43,7 @@ class BaseTestParmedParser(ParserBase): 'epsilon14s', 'elements', 'chainIDs', 'resids', 'resnames', 'resnums', 'segids', - 'bonds', 'ureybradleys', 'angles', + 'bonds', 'ureybradleys', 'angles', 'dihedrals', 'impropers', 'cmaps'] expected_n_atoms = 0 @@ -69,42 +72,46 @@ def test_bonds_total_counts(self, top, filename): unique = set([(a.atom1.idx, a.atom2.idx) for a in filename.bonds]) assert len(top.bonds.values) == len(unique) - + def test_angles_total_counts(self, top, filename): - unique = set([(a.atom1.idx, a.atom2.idx, a.atom3.idx) + unique = set([(a.atom1.idx, a.atom2.idx, a.atom3.idx) for a in filename.angles]) assert len(top.angles.values) == len(unique) def test_dihedrals_total_counts(self, top, filename): unique = set([(a.atom1.idx, a.atom2.idx, a.atom3.idx, a.atom4.idx) - for a in filename.dihedrals]) + for a in filename.dihedrals]) assert len(top.dihedrals.values) == len(unique) - + def test_impropers_total_counts(self, top, filename): unique = set([(a.atom1.idx, a.atom2.idx, a.atom3.idx, a.atom4.idx) for a in filename.impropers]) assert len(top.impropers.values) == len(unique) def test_cmaps_total_counts(self, top, filename): - unique = set([(a.atom1.idx, a.atom2.idx, a.atom3.idx, + unique = set([(a.atom1.idx, a.atom2.idx, a.atom3.idx, a.atom4.idx, a.atom5.idx) for a in filename.cmaps]) assert len(top.cmaps.values) == len(unique) - + def test_ureybradleys_total_counts(self, top, filename): unique = set([(a.atom1.idx, a.atom2.idx) for a in filename.urey_bradleys]) assert len(top.ureybradleys.values) == len(unique) + def test_elements(self, top): + for erange, evals in zip(self.elems_ranges, self.expected_elems): + assert_equal(top.elements.values[erange[0]:erange[1]], evals, + "unexpected element match") class TestParmedParserPSF(BaseTestParmedParser): """ PSF with CMAPs """ - + ref_filename = PSF_NAMD_GBIS - + expected_n_atoms = 3341 expected_n_residues = 214 expected_n_bonds = 3365 @@ -112,21 +119,24 @@ class TestParmedParserPSF(BaseTestParmedParser): expected_n_dihedrals = 8921 expected_n_impropers = 541 expected_n_cmaps = 212 + elems_ranges = ((0, 3342),) + # No atomic numbers set by parmed == no elements + expected_elems = (np.array(['' for i in range(3341)], dtype=object),) def test_bonds_atom_counts(self, universe): assert len(universe.atoms[[0]].bonds) == 4 assert len(universe.atoms[[42]].bonds) == 1 @pytest.mark.parametrize('value', ( - (0, 1), - (0, 2), - (0, 3), + (0, 1), + (0, 2), + (0, 3), (0, 4), )) def test_bonds_identity(self, top, value): vals = top.bonds.values assert value in vals or value[::-1] in vals - + def test_bond_types(self, universe): b1 = universe.bonds[0] @@ -139,8 +149,8 @@ def test_angles_atom_counts(self, universe): assert len(universe.atoms[[42]].angles), 2 @pytest.mark.parametrize('value', ( - (1, 0, 2), - (1, 0, 3), + (1, 0, 2), + (1, 0, 3), (1, 0, 4), )) def test_angles_identity(self, top, value): @@ -151,15 +161,14 @@ def test_dihedrals_atom_counts(self, universe): assert len(universe.atoms[[0]].dihedrals) == 14 @pytest.mark.parametrize('value', ( - (0, 4, 6, 7), - (0, 4, 6, 8), - (0, 4, 6, 9), + (0, 4, 6, 7), + (0, 4, 6, 8), + (0, 4, 6, 9), (0, 4, 17, 18), )) def test_dihedrals_identity(self, top, value): vals = top.dihedrals.values assert value in vals or value[::-1] in vals - @pytest.mark.parametrize('value', ( (17, 19, 21, 41, 43), @@ -168,16 +177,22 @@ def test_dihedrals_identity(self, top, value): def test_cmaps_identity(self, top, value): vals = top.cmaps.values assert value in vals or value[::-1] in vals - + + class TestParmedParserPRM(BaseTestParmedParser): """ PRM """ - + ref_filename = PRM - + expected_n_atoms = 252 expected_n_residues = 14 + elems_ranges = ((0, 8), (30, 38)) + expected_elems = (np.array(['N', 'H', 'H', 'H', 'C', 'H', 'C', 'H'], + dtype=object), + np.array(['H', 'C', 'H', 'H', 'C', 'C', 'H', 'C'], + dtype=object)) def test_bonds_atom_counts(self, universe): assert len(universe.atoms[[0]].bonds) == 4 @@ -192,7 +207,7 @@ def test_bonds_atom_counts(self, universe): def test_bonds_identity(self, top, value): vals = top.bonds.values assert value in vals or value[::-1] in vals - + def test_bond_types(self, universe): b1 = universe.bonds[0] @@ -225,9 +240,9 @@ def test_dihedrals_atom_counts(self, universe): def test_dihedrals_identity(self, top, value): vals = top.dihedrals.values assert value in vals or value[::-1] in vals - + def test_dihedral_types(self, universe): - ag = universe.atoms[[10,12,14,16]] + ag = universe.atoms[[10, 12, 14, 16]] dih = universe.dihedrals.atomgroup_intersection(ag, strict=True)[0] assert len(dih.type) == 4 From 108f1c25a0473d0bff6a6c2944033b9d57b6a905 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Wed, 30 Sep 2020 23:01:02 +0100 Subject: [PATCH 20/47] Fix readme tutorial link (#2961) * Update README.rst * Remove bolding from tutorials (does not work as a reST link) --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index e35df75bfa9..f952797e73d 100644 --- a/README.rst +++ b/README.rst @@ -58,7 +58,7 @@ of MDAnalysis. **Developers** may also want to refer to the `MDAnalysis API docs`_. -A growing number of **tutorials_** are available that explain how to +A growing number of `tutorials`_ are available that explain how to conduct RMSD calculations, structural alignment, distance and contact analysis, and many more. From 60d3d1844a8c45a81e4497b5750f1940bae26e3a Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Thu, 1 Oct 2020 13:38:35 +1000 Subject: [PATCH 21/47] Write more redirect stubs (#2955) * Redirect URLs like https://docs.mdanalysis.org/documentation_pages/converters.html to https://docs.mdanalysis.org/1.0.0/documentation_pages/converters.html --- maintainer/update_json_stubs_sitemap.py | 68 ++++++++++++++++--------- 1 file changed, 43 insertions(+), 25 deletions(-) diff --git a/maintainer/update_json_stubs_sitemap.py b/maintainer/update_json_stubs_sitemap.py index 72c9e28f992..2c85c78a743 100644 --- a/maintainer/update_json_stubs_sitemap.py +++ b/maintainer/update_json_stubs_sitemap.py @@ -13,6 +13,9 @@ import os import shutil import xml.etree.ElementTree as ET +import errno +import glob +import textwrap try: from urllib.request import Request, urlopen @@ -40,6 +43,21 @@ def get_web_file(filename, callback, default): return callback(data) +def write_redirect(file, version='', outfile=None): + if outfile is None: + outfile = file + url = os.path.join(URL, version, file) + REDIRECT = textwrap.dedent(f""" + + + Redirecting to {url} + + + """) + with open(outfile, 'w') as f: + f.write(REDIRECT) + + # ========= WRITE JSON ========= # Update $root/versions.json with links to the right version versions = get_web_file('versions.json', json.loads, []) @@ -68,44 +86,44 @@ def get_web_file(filename, callback, default): # latest/index.html -> latest release # dev/index.html -> dev docs -REDIRECT = """ - - -Redirecting to {url} - - -""" - for ver in versions[::-1]: if ver['latest']: - latest_url = ver['url'] + latest_version = ver['version'] break else: try: - latest_url = versions[-1]['url'] + latest_version = versions[-1]['version'] except IndexError: - latest_url = None + latest_version = None for ver in versions[::-1]: if 'dev' in ver['version']: - dev_url = ver['url'] + dev_version = ver['version'] break else: try: - dev_url = versions[-1]['url'] + dev_version = versions[-1]['version'] except IndexError: - dev_url = None - -if latest_url: - with open('index.html', 'w') as f: - f.write(REDIRECT.format(url=latest_url)) - - with open('latest/index.html', 'w') as f: - f.write(REDIRECT.format(url=latest_url)) - -if dev_url: - with open('dev/index.html', 'w') as f: - f.write(REDIRECT.format(url=dev_url)) + dev_version = None + +if latest_version: + html_files = glob.glob(f'{latest_version}/**/*.html', recursive=True) + for file in html_files: + outfile = file.strip(f'{latest_version}/') + dirname = os.path.dirname(outfile) + if dirname and not os.path.exists(dirname): + try: + os.makedirs(dirname) + except OSError as exc: + if exc.errno != errno.EEXIST: + raise + + write_redirect(file, '', outfile) + write_redirect('index.html', latest_version, 'latest/index.html') + write_redirect('objects.inv', latest_version, 'latest/objects.inv') + +if dev_version: + write_redirect('index.html', dev_version, 'dev/index.html') # ========= WRITE SUPER SITEMAP.XML ========= # make one big sitemap.xml From 11f343ad9959926b1e0032338e75759a7f0007a1 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Thu, 1 Oct 2020 18:12:01 +1000 Subject: [PATCH 22/47] fix 2.0.0-dev0 and sort versions so dev is 2.0.0-dev not 1.0.1-dev --- .travis.yml | 2 +- maintainer/update_json_stubs_sitemap.py | 24 +++++++++++++++--------- 2 files changed, 16 insertions(+), 10 deletions(-) diff --git a/.travis.yml b/.travis.yml index d94dc955f0a..d5c9ff84bc1 100644 --- a/.travis.yml +++ b/.travis.yml @@ -158,7 +158,7 @@ after_success: python -c 'import os,sys,fcntl; flags = fcntl.fcntl(sys.stdout, fcntl.F_GETFL); fcntl.fcntl(sys.stdout, fcntl.F_SETFL, flags&~os.O_NONBLOCK);' cd ${TRAVIS_BUILD_DIR}/package/MDAnalysis export GH_DOC_BRANCH=${TRAVIS_BRANCH} - export VERSION=$(python -c "import version; print(version.__version__)") + export VERSION=$(python -c "import MDAnalysis; print(MDAnalysis.__version__)") cd - bash ${TRAVIS_BUILD_DIR}/maintainer/deploy_docs_via_travis.sh; fi diff --git a/maintainer/update_json_stubs_sitemap.py b/maintainer/update_json_stubs_sitemap.py index 2c85c78a743..2daad0692e2 100644 --- a/maintainer/update_json_stubs_sitemap.py +++ b/maintainer/update_json_stubs_sitemap.py @@ -63,12 +63,11 @@ def write_redirect(file, version='', outfile=None): versions = get_web_file('versions.json', json.loads, []) existing = [item['version'] for item in versions] already_exists = VERSION in existing +latest = 'dev' not in VERSION -if not already_exists: - latest = 'dev' not in VERSION - if latest: - for ver in versions: - ver['latest'] = False +if not already_exists and latest: + for ver in versions: + ver['latest'] = False versions.append({ 'version': VERSION, @@ -77,6 +76,8 @@ def write_redirect(file, version='', outfile=None): 'latest': latest }) +versions.sort(key=lambda x: x["version"]) + with open("versions.json", 'w') as f: json.dump(versions, f, indent=2) @@ -106,10 +107,11 @@ def write_redirect(file, version='', outfile=None): except IndexError: dev_version = None -if latest_version: - html_files = glob.glob(f'{latest_version}/**/*.html', recursive=True) + +if latest: + html_files = glob.glob(f'{VERSION}/**/*.html', recursive=True) for file in html_files: - outfile = file.strip(f'{latest_version}/') + outfile = file.strip(f'{VERSION}/') dirname = os.path.dirname(outfile) if dirname and not os.path.exists(dirname): try: @@ -119,8 +121,12 @@ def write_redirect(file, version='', outfile=None): raise write_redirect(file, '', outfile) - write_redirect('index.html', latest_version, 'latest/index.html') + +if latest_version: + write_redirect('index.html', latest_version) write_redirect('objects.inv', latest_version, 'latest/objects.inv') + write_redirect('index.html', latest_version, 'latest/index.html') + if dev_version: write_redirect('index.html', dev_version, 'dev/index.html') From 08491ccbe04c503683b4e14251a1409548ef2e63 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Thu, 1 Oct 2020 18:19:38 +1000 Subject: [PATCH 23/47] added error messages and progress printing --- maintainer/update_json_stubs_sitemap.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/maintainer/update_json_stubs_sitemap.py b/maintainer/update_json_stubs_sitemap.py index 2daad0692e2..662e5df2e89 100644 --- a/maintainer/update_json_stubs_sitemap.py +++ b/maintainer/update_json_stubs_sitemap.py @@ -25,6 +25,16 @@ URL = os.environ['URL'] VERSION = os.environ['VERSION'] +if "http" not in URL: + raise ValueError("URL should have the transfer protocol (HTTP/S). " + f"Given: $URL={URL}") + +try: + int(VERSION[0]) +except ValueError: + raise ValueError("$VERSION should start with a number. " + f"Given: $VERSION={VERSION}") from None + def get_web_file(filename, callback, default): url = os.path.join(URL, filename) @@ -56,6 +66,7 @@ def write_redirect(file, version='', outfile=None): """) with open(outfile, 'w') as f: f.write(REDIRECT) + print(f"Wrote redirect from {url} to {outfile}") # ========= WRITE JSON ========= From be9380b6c1a0227433cf5a144b03043d6702691e Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 2 Oct 2020 17:09:31 +1000 Subject: [PATCH 24/47] revert version --- .travis.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index d5c9ff84bc1..d94dc955f0a 100644 --- a/.travis.yml +++ b/.travis.yml @@ -158,7 +158,7 @@ after_success: python -c 'import os,sys,fcntl; flags = fcntl.fcntl(sys.stdout, fcntl.F_GETFL); fcntl.fcntl(sys.stdout, fcntl.F_SETFL, flags&~os.O_NONBLOCK);' cd ${TRAVIS_BUILD_DIR}/package/MDAnalysis export GH_DOC_BRANCH=${TRAVIS_BRANCH} - export VERSION=$(python -c "import MDAnalysis; print(MDAnalysis.__version__)") + export VERSION=$(python -c "import version; print(version.__version__)") cd - bash ${TRAVIS_BUILD_DIR}/maintainer/deploy_docs_via_travis.sh; fi From 5c70cf0814091955af706c300636d0ade8183b5b Mon Sep 17 00:00:00 2001 From: Tyler Reddy Date: Wed, 5 Aug 2020 20:41:13 -0600 Subject: [PATCH 25/47] MAINT: fix invalid escape seqs * invalid escape sequences in `str/bytes` are deprecated in newer versions of Python: https://bugs.python.org/issue27364 * fix the various `DeprecationWarning: invalid escape sequence \..` warnings emitted by our full test suite, mostly by using raw strings `r'...'` to allow use of internal `\` * full test suite warning count drops slightly from 30,298 to 30,276 --- testsuite/MDAnalysisTests/analysis/test_density.py | 4 ++-- .../MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py | 2 +- testsuite/MDAnalysisTests/core/test_fragments.py | 2 +- testsuite/MDAnalysisTests/util.py | 2 +- testsuite/MDAnalysisTests/utils/test_meta.py | 2 +- 5 files changed, 6 insertions(+), 6 deletions(-) diff --git a/testsuite/MDAnalysisTests/analysis/test_density.py b/testsuite/MDAnalysisTests/analysis/test_density.py index 600de2590f7..8db8b2df1a3 100644 --- a/testsuite/MDAnalysisTests/analysis/test_density.py +++ b/testsuite/MDAnalysisTests/analysis/test_density.py @@ -213,8 +213,8 @@ def test_userdefn_boxshape(self, universe): assert D.density.grid.shape == (8, 12, 17) def test_warn_userdefn_padding(self, universe): - regex = ("Box padding \(currently set at 1\.0\) is not used " - "in user defined grids\.") + regex = (r"Box padding \(currently set at 1\.0\) is not used " + r"in user defined grids\.") with pytest.warns(UserWarning, match=regex): D = density.DensityAnalysis( universe.select_atoms(self.selections['static']), diff --git a/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py b/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py index b12b8087867..d90a2ce0488 100644 --- a/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py +++ b/testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py @@ -474,7 +474,7 @@ def test_guess_hydrogens_empty_selection(self, h): def test_guess_hydrogens_min_max_mass(self, h): - errmsg = "min_mass is higher than \(or equal to\) max_mass" + errmsg = r"min_mass is higher than \(or equal to\) max_mass" with pytest.raises(ValueError, match=errmsg): diff --git a/testsuite/MDAnalysisTests/core/test_fragments.py b/testsuite/MDAnalysisTests/core/test_fragments.py index 55c4d22d271..f71c48866e5 100644 --- a/testsuite/MDAnalysisTests/core/test_fragments.py +++ b/testsuite/MDAnalysisTests/core/test_fragments.py @@ -78,7 +78,7 @@ def case2(): class TestFragments(object): - """Use 125 atom test Universe + r"""Use 125 atom test Universe 5 segments of 5 residues of 5 atoms diff --git a/testsuite/MDAnalysisTests/util.py b/testsuite/MDAnalysisTests/util.py index 91a58508808..45b7121346c 100644 --- a/testsuite/MDAnalysisTests/util.py +++ b/testsuite/MDAnalysisTests/util.py @@ -153,7 +153,7 @@ def in_dir(dirname): def assert_nowarns(warning_class, *args, **kwargs): - """Fail if the given callable throws the specified warning. + r"""Fail if the given callable throws the specified warning. A warning of class warning_class should NOT be thrown by the callable when invoked with arguments args and keyword arguments kwargs. diff --git a/testsuite/MDAnalysisTests/utils/test_meta.py b/testsuite/MDAnalysisTests/utils/test_meta.py index 3de7b828de9..15a30961c44 100644 --- a/testsuite/MDAnalysisTests/utils/test_meta.py +++ b/testsuite/MDAnalysisTests/utils/test_meta.py @@ -44,7 +44,7 @@ def test_version_format(version=None): import MDAnalysis.version version = MDAnalysis.version.__version__ # see https://github.com/MDAnalysis/mdanalysis/wiki/SemanticVersioning for format definition - m = re.match('(?P\d+)\.(?P\d+)\.(?P\d+)(-(?P\w+))?$', + m = re.match(r'(?P\d+)\.(?P\d+)\.(?P\d+)(-(?P\w+))?$', version) assert m, "version {0} does not match the MAJOR.MINOR.PATCH(-suffix) format".format(version) From 33379426b0e7121970b6afe3d103c9c26a220413 Mon Sep 17 00:00:00 2001 From: Tyler Reddy Date: Sun, 9 Aug 2020 17:43:13 -0600 Subject: [PATCH 26/47] MAINT: PR 2885 revisions * invalid escape sequence usage is now treated as an error in our full test suite to prevent regressions * CHANGELOG update --- package/CHANGELOG | 2 ++ testsuite/setup.cfg | 1 + 2 files changed, 3 insertions(+) diff --git a/package/CHANGELOG b/package/CHANGELOG index 4d32658309c..2f51f4c37e6 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -93,6 +93,8 @@ Changes * removes deprecated `as_Universe` function from MDAnalysis.core.universe, as a result :class:`MDAnalysis.analysis.leaflet.LeafletFinder` now only accepts Universes for its `universe` argument (Issue #2920) + * deprecated Python escape sequence usage has been fixed in our test suite, + and the test suite will now raise an error for this usage of `\` (PR #2885) * deprecated NumPy type aliases have been replaced with their actual types (see upstream NumPy PR 14882), and our pytest configuration will raise an error for any violation when testing with development NumPy builds diff --git a/testsuite/setup.cfg b/testsuite/setup.cfg index 0473b68e784..0c926b54caf 100644 --- a/testsuite/setup.cfg +++ b/testsuite/setup.cfg @@ -10,6 +10,7 @@ filterwarnings= # don't enforce for third party packages though: ignore:`np.*` is a deprecated alias for the builtin:DeprecationWarning:networkx.*: error:Creating an ndarray from ragged nested sequences + error:invalid escape sequence \\:DeprecationWarning # Settings to test for warnings we throw # [tool:pytest] From d83c78214c90f258ee200151f4b3a90b86114be3 Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Mon, 10 Aug 2020 15:08:48 -0700 Subject: [PATCH 27/47] MAINT: cleaned up escape strings and fixed reST - mostly convert strings to raw strings - removed a number of embedded newlines from raw strings (because they do not work in raw strins as expected) - fixed heading of MDAnalysis/core/topologyattrs.py - fixed reST in Janin --- package/MDAnalysis/analysis/data/filenames.py | 21 ++--- package/MDAnalysis/analysis/dihedrals.py | 9 ++- .../encore/clustering/ClusterCollection.py | 14 ++-- .../analysis/encore/confdistmatrix.py | 6 +- .../MDAnalysis/analysis/encore/covariance.py | 2 +- .../MDAnalysis/analysis/encore/similarity.py | 76 ++++++++++--------- package/MDAnalysis/analysis/encore/utils.py | 4 +- package/MDAnalysis/analysis/gnm.py | 2 +- package/MDAnalysis/analysis/hole2/hole.py | 49 ++++++------ .../MDAnalysis/analysis/hole2/templates.py | 6 +- package/MDAnalysis/analysis/hole2/utils.py | 49 ++++++------ package/MDAnalysis/coordinates/H5MD.py | 2 +- package/MDAnalysis/core/groups.py | 33 ++++---- package/MDAnalysis/core/selection.py | 14 ++-- package/MDAnalysis/core/topologyattrs.py | 49 ++++++------ package/MDAnalysis/lib/distances.py | 38 +++++----- package/MDAnalysis/lib/transformations.py | 38 +++++----- package/MDAnalysis/lib/util.py | 11 +-- 18 files changed, 217 insertions(+), 206 deletions(-) diff --git a/package/MDAnalysis/analysis/data/filenames.py b/package/MDAnalysis/analysis/data/filenames.py index ffbee5a1a0b..8cde8217ee3 100644 --- a/package/MDAnalysis/analysis/data/filenames.py +++ b/package/MDAnalysis/analysis/data/filenames.py @@ -20,24 +20,26 @@ # MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -"""Analysis data files +r"""Analysis data files =================== :mod:`MDAnalysis.analysis.data` contains data files that are used as part of analysis. These can be experimental or theoretical data. Files are stored inside the package and made accessible via variables in :mod:`MDAnalysis.analysis.data.filenames`. These variables are documented -below, including references to the literature and where they are used -inside :mod:`MDAnalysis.analysis`. +below, including references to the literature and where they are used inside +:mod:`MDAnalysis.analysis`. Data files ---------- .. data:: Rama_ref - Reference Ramachandran histogram for :class:`MDAnalysis.analysis.dihedrals.Ramachandran`. - The data were calculated on a data set of 500 PDB structures taken from [Lovell2003]_. - This is a numpy array in the :math:`\phi` and :math:`psi` backbone dihedral angles. + Reference Ramachandran histogram for + :class:`MDAnalysis.analysis.dihedrals.Ramachandran`. The data were + calculated on a data set of 500 PDB structures taken from [Lovell2003]_. + This is a numpy array in the :math:`\phi` and :math:`\psi` backbone dihedral + angles. Load and plot it with :: @@ -55,8 +57,9 @@ .. data:: Janin_ref Reference Janin histogram for :class:`MDAnalysis.analysis.dihedrals.Janin`. - The data were calculated on a data set of 500 PDB structures taken from [Lovell2003]_. - This is a numpy array in the :math:`\chi_1` and :math:`chi_2` sidechain dihedral angles. + The data were calculated on a data set of 500 PDB structures taken from + [Lovell2003]_. This is a numpy array in the :math:`\chi_1` and + :math:`\chi_2` sidechain dihedral angles. Load and plot it with :: @@ -73,7 +76,7 @@ """ __all__ = [ - "Rama_ref", "Janin_ref" # reference plots for Ramachandran and Janin classes + "Rama_ref", "Janin_ref", # reference plots for Ramachandran and Janin classes ] from pkg_resources import resource_filename diff --git a/package/MDAnalysis/analysis/dihedrals.py b/package/MDAnalysis/analysis/dihedrals.py index cbbf0c19bfa..8243e8c1a9b 100644 --- a/package/MDAnalysis/analysis/dihedrals.py +++ b/package/MDAnalysis/analysis/dihedrals.py @@ -349,6 +349,7 @@ class Ramachandran(AnalysisBase): .. versionchanged:: 1.0.0 added c_name, n_name, ca_name, and check_protein keyword arguments + """ def __init__(self, atomgroup, c_name='C', n_name='N', ca_name='CA', @@ -422,8 +423,8 @@ def _conclude(self): def plot(self, ax=None, ref=False, **kwargs): """Plots data into standard Ramachandran plot. - Each time step in :attr:`Ramachandran.angles` is plotted onto - the same graph. + Each time step in :attr:`Ramachandran.angles` is plotted onto the same + graph. Parameters ---------- @@ -468,8 +469,8 @@ def plot(self, ax=None, ref=False, **kwargs): class Janin(Ramachandran): - r"""Calculate :math:`\chi_1` and :math:`\chi_2` dihedral angles of - selected residues. + r"""Calculate :math:`\chi_1` and :math:`\chi_2` dihedral angles of selected + residues. :math:`\chi_1` and :math:`\chi_2` angles will be calculated for each residue corresponding to `atomgroup` for each time step in the trajectory. A diff --git a/package/MDAnalysis/analysis/encore/clustering/ClusterCollection.py b/package/MDAnalysis/analysis/encore/clustering/ClusterCollection.py index 2a9b28daf51..df8be6817f4 100644 --- a/package/MDAnalysis/analysis/encore/clustering/ClusterCollection.py +++ b/package/MDAnalysis/analysis/encore/clustering/ClusterCollection.py @@ -101,8 +101,9 @@ def __init__(self, elem_list=None, centroid=None, idn=None, metadata=None): if metadata: for name, data in metadata.items(): if len(data) != self.size: - raise TypeError("Size of metadata having label \"{0}\"\ -is not equal to the number of cluster elmements".format(name)) + raise TypeError('Size of metadata having label "{0}"' + 'is not equal to the number of cluster ' + 'elements'.format(name)) self.add_metadata(name, data) def __iter__(self): @@ -119,8 +120,8 @@ def __len__(self): def add_metadata(self, name, data): if len(data) != self.size: - raise TypeError("Size of metadata is not equal to the number of\ - cluster elmements") + raise TypeError("Size of metadata is not equal to the number of" + "cluster elmements") self.metadata[name] = np.array(data) def __repr__(self): @@ -192,8 +193,9 @@ def __init__(self, elements=None, metadata=None): centroids = np.unique(elements_array) for i in centroids: if elements[i] != i: - raise ValueError("element {0}, which is a centroid, doesn't \ -belong to its own cluster".format(elements[i])) + raise ValueError("element {0}, which is a centroid, doesn't " + "belong to its own cluster".format( + elements[i])) for c in centroids: this_metadata = {} this_array = np.where(elements_array == c) diff --git a/package/MDAnalysis/analysis/encore/confdistmatrix.py b/package/MDAnalysis/analysis/encore/confdistmatrix.py index e5389c67ebf..483964d5594 100644 --- a/package/MDAnalysis/analysis/encore/confdistmatrix.py +++ b/package/MDAnalysis/analysis/encore/confdistmatrix.py @@ -171,7 +171,7 @@ def conformational_distance_matrix(ensemble, # Initialize workers. Simple worker doesn't perform fitting, # fitter worker does. indices = trm_indices((0, 0), (framesn - 1, framesn - 1)) - Parallel(n_jobs=n_jobs, verbose=verbose, require='sharedmem', + Parallel(n_jobs=n_jobs, verbose=verbose, require='sharedmem', max_nbytes=max_nbytes)(delayed(conf_dist_function)( np.int64(element), rmsd_coordinates, @@ -247,8 +247,8 @@ def set_rmsd_matrix_elements(tasks, coords, rmsdmat, weights, fit_coords=None, rotated_i.astype(np.float64), translated_j.astype(np.float64), coords[j].shape[0], weights, sumweights) else: - raise TypeError("Both fit_coords and fit_weights must be specified \ - if one of them is given") + raise TypeError("Both fit_coords and fit_weights must be specified " + "if one of them is given") def get_distance_matrix(ensemble, diff --git a/package/MDAnalysis/analysis/encore/covariance.py b/package/MDAnalysis/analysis/encore/covariance.py index 07e65c292bd..352d934f9d5 100644 --- a/package/MDAnalysis/analysis/encore/covariance.py +++ b/package/MDAnalysis/analysis/encore/covariance.py @@ -119,7 +119,7 @@ def shrinkage_covariance_estimator( coordinates, xmkt = np.average(x, axis=1) # Call maximum likelihood estimator (note the additional column) - sample = ml_covariance_estimator(np.hstack([x, xmkt[:, np.newaxis]]), 0) \ + sample = ml_covariance_estimator(np.hstack([x, xmkt[:, np.newaxis]]), 0)\ * (t-1)/float(t) # Split covariance matrix into components diff --git a/package/MDAnalysis/analysis/encore/similarity.py b/package/MDAnalysis/analysis/encore/similarity.py index 6f8bb4bdd3e..c338ba28ee3 100644 --- a/package/MDAnalysis/analysis/encore/similarity.py +++ b/package/MDAnalysis/analysis/encore/similarity.py @@ -469,30 +469,33 @@ def gen_kde_pdfs(embedded_space, ensemble_assignment, nensembles, def dimred_ensemble_similarity(kde1, resamples1, kde2, resamples2, ln_P1_exp_P1=None, ln_P2_exp_P2=None, ln_P1P2_exp_P1=None, ln_P1P2_exp_P2=None): - """ - Calculate the Jensen-Shannon divergence according the the - Dimensionality reduction method. In this case, we have continuous - probability densities, this we need to integrate over the measurable - space. The aim is to first calculate the Kullback-Liebler divergence, which - is defined as: + r"""Calculate the Jensen-Shannon divergence according the Dimensionality + reduction method. + + In this case, we have continuous probability densities, this we need to + integrate over the measurable space. The aim is to first calculate the + Kullback-Liebler divergence, which is defined as: .. math:: - D_{KL}(P(x) || Q(x)) = \\int_{-\\infty}^{\\infty}P(x_i) ln(P(x_i)/Q(x_i)) = \\langle{}ln(P(x))\\rangle{}_P - \\langle{}ln(Q(x))\\rangle{}_P - where the :math:`\\langle{}.\\rangle{}_P` denotes an expectation calculated + D_{KL}(P(x) || Q(x)) = + \int_{-\infty}^{\infty}P(x_i) ln(P(x_i)/Q(x_i)) = + \langle{}ln(P(x))\rangle{}_P - \langle{}ln(Q(x))\rangle{}_P + + where the :math:`\langle{}.\rangle{}_P` denotes an expectation calculated under the distribution P. We can, thus, just estimate the expectation - values of the components to get an estimate of dKL. - Since the Jensen-Shannon distance is actually more complex, we need to - estimate four expectation values: + values of the components to get an estimate of dKL. Since the + Jensen-Shannon distance is actually more complex, we need to estimate four + expectation values: .. math:: - \\langle{}log(P(x))\\rangle{}_P + \langle{}log(P(x))\rangle{}_P - \\langle{}log(Q(x))\\rangle{}_Q + \langle{}log(Q(x))\rangle{}_Q - \\langle{}log(0.5*(P(x)+Q(x)))\\rangle{}_P + \langle{}log(0.5*(P(x)+Q(x)))\rangle{}_P - \\langle{}log(0.5*(P(x)+Q(x)))\\rangle{}_Q + \langle{}log(0.5*(P(x)+Q(x)))\rangle{}_Q Parameters ---------- @@ -512,22 +515,22 @@ def dimred_ensemble_similarity(kde1, resamples1, kde2, resamples2, calculate the expected values according to 'Q' as detailed before. ln_P1_exp_P1 : float or None - Use this value for :math:`\\langle{}log(P(x))\\rangle{}_P`; if None, + Use this value for :math:`\langle{}log(P(x))\rangle{}_P`; if ``None``, calculate it instead ln_P2_exp_P2 : float or None - Use this value for :math:`\\langle{}log(Q(x))\\rangle{}_Q`; if - None, calculate it instead + Use this value for :math:`\langle{}log(Q(x))\rangle{}_Q`; if + ``None``, calculate it instead ln_P1P2_exp_P1 : float or None Use this value for - :math:`\\langle{}log(0.5*(P(x)+Q(x)))\\rangle{}_P`; - if None, calculate it instead + :math:`\langle{}log(0.5*(P(x)+Q(x)))\rangle{}_P`; + if ``None``, calculate it instead ln_P1P2_exp_P2 : float or None Use this value for - :math:`\\langle{}log(0.5*(P(x)+Q(x)))\\rangle{}_Q`; - if None, calculate it instead + :math:`\langle{}log(0.5*(P(x)+Q(x)))\rangle{}_Q`; + if ``None``, calculate it instead Returns ------- @@ -720,11 +723,10 @@ def hes(ensembles, estimate_error=False, bootstrapping_samples=100, calc_diagonal=False): - """ + r"""Calculates the Harmonic Ensemble Similarity (HES) between ensembles. - Calculates the Harmonic Ensemble Similarity (HES) between ensembles using - the symmetrized version of Kullback-Leibler divergence as described - in [Tiberti2015]_. + The HES is calculated with the symmetrized version of Kullback-Leibler + divergence as described in [Tiberti2015]_. Parameters ---------- @@ -766,13 +768,13 @@ def hes(ensembles, symmetrized version of Kullback-Leibler divergence defined as: .. math:: - D_{KL}(P(x) || Q(x)) = \\int_{-\\infty}^{\\infty}P(x_i) - ln(P(x_i)/Q(x_i)) = \\langle{}ln(P(x))\\rangle{}_P - - \\langle{}ln(Q(x))\\rangle{}_P + D_{KL}(P(x) || Q(x)) = + \int_{-\infty}^{\infty}P(x_i) ln(P(x_i)/Q(x_i)) = + \langle{}ln(P(x))\rangle{}_P - \langle{}ln(Q(x))\rangle{}_P - where the :math:`\\langle{}.\\rangle{}_P` denotes an expectation - calculated under the distribution P. + where the :math:`\langle{}.\rangle{}_P` denotes an expectation + calculated under the distribution :math:`P`. For each ensemble, the mean conformation is estimated as the average over the ensemble, and the covariance matrix is calculated by default using a @@ -802,16 +804,17 @@ def hes(ensembles, [ 38279683.95892926 0. ]] - You can use the align=True option to align the ensembles first. This will + You can use the ``align=True`` option to align the ensembles first. This will align everything to the current timestep in the first ensemble. Note that - this changes the ens1 and ens2 objects: + this changes the ``ens1`` and ``ens2`` objects: >>> print(encore.hes([ens1, ens2], align=True)[0]) [[ 0. 6880.34140106] [ 6880.34140106 0. ]] Alternatively, for greater flexibility in how the alignment should be done - you can call use an AlignTraj object manually: + you can call use an :class:`~MDAnalysis.analysis.align.AlignTraj` object + manually: >>> from MDAnalysis.analysis import align >>> align.AlignTraj(ens1, ens1, select="name CA", in_memory=True).run() @@ -820,9 +823,10 @@ def hes(ensembles, [[ 0. 7032.19607004] [ 7032.19607004 0. ]] + .. versionchanged:: 1.0.0 - hes doesn't accept the *details* argument anymore, it always returns the - details of the calculation instead, in the form of a dictionary + ``hes`` doesn't accept the `details` argument anymore, it always returns + the details of the calculation instead, in the form of a dictionary """ diff --git a/package/MDAnalysis/analysis/encore/utils.py b/package/MDAnalysis/analysis/encore/utils.py index a41ebe30174..399eedd320c 100644 --- a/package/MDAnalysis/analysis/encore/utils.py +++ b/package/MDAnalysis/analysis/encore/utils.py @@ -190,7 +190,7 @@ def __str__(self): class ParallelCalculation(object): - """ + r""" Generic parallel calculation class. Can use arbitrary functions, arguments to functions and kwargs to functions. @@ -279,7 +279,7 @@ def worker(self, q, results): results.put((i, self.functions[i](*self.args[i], **self.kwargs[i]))) def run(self): - """ + r""" Run parallel calculation. Returns diff --git a/package/MDAnalysis/analysis/gnm.py b/package/MDAnalysis/analysis/gnm.py index aae83c9c0f2..65c5356f73c 100644 --- a/package/MDAnalysis/analysis/gnm.py +++ b/package/MDAnalysis/analysis/gnm.py @@ -352,7 +352,7 @@ def run(self, start=None, stop=None, step=None): class closeContactGNMAnalysis(GNMAnalysis): - """GNMAnalysis only using close contacts. + r"""GNMAnalysis only using close contacts. This is a version of the GNM where the Kirchoff matrix is constructed from the close contacts between individual atoms diff --git a/package/MDAnalysis/analysis/hole2/hole.py b/package/MDAnalysis/analysis/hole2/hole.py index b8532ebdd41..d3f0faf9edc 100644 --- a/package/MDAnalysis/analysis/hole2/hole.py +++ b/package/MDAnalysis/analysis/hole2/hole.py @@ -195,12 +195,12 @@ def hole(pdbfile, dcd_iniskip=0, dcd_step=1, keep_files=True): - """Run :program:`hole` on a single frame or a DCD trajectory. + r"""Run :program:`hole` on a single frame or a DCD trajectory. :program:`hole` is part of the HOLE_ suite of programs. It is used to analyze channels and cavities in proteins, especially ion channels. - Only a subset of all `HOLE control parameters `_ + Only a subset of all `HOLE control parameters `_ is supported and can be set with keyword arguments. Parameters @@ -238,7 +238,7 @@ def hole(pdbfile, path to the file specifying van der Waals radii for each atom. If set to ``None``, then a set of default radii, :data:`SIMPLE2_RAD`, is used (an extension of ``simple.rad`` from - the HOLE distribution). + the HOLE distribution). executable: str, optional Path to the :program:`hole` executable. (e.g. ``~/hole2/exe/hole``). If @@ -291,13 +291,13 @@ def hole(pdbfile, (1,0,0), Y axis (0,1,0) or Z axis (0,0,1). If the structure is not aligned on one of these axis the results will clearly be approximate. If a guess is used then results should be carefully - checked. + checked. random_seed : int, optional integer number to start the random number generator. By default, :program:`hole` will use the time of the day. For reproducible runs (e.g., for testing) set ``random_seed`` - to an integer. + to an integer. ignore_residues : array_like, optional sequence of three-letter residues that are not taken into account during the calculation; wildcards are *not* @@ -326,7 +326,7 @@ def hole(pdbfile, initially. dcd_step : int, optional step size for going through the trajectory (skips ``dcd_step-1`` - frames). + frames). keep_files : bool, optional Whether to keep the HOLE output files and possible temporary symlinks after running the function. Default: ``True`` @@ -407,14 +407,13 @@ def hole(pdbfile, class HoleAnalysis(AnalysisBase): - - """ + r""" Run :program:`hole` on a trajectory. :program:`hole` is part of the HOLE_ suite of programs. It is used to analyze channels and cavities in proteins, especially ion channels. - Only a subset of all `HOLE control parameters `_ + Only a subset of all `HOLE control parameters `_ is supported and can be set with keyword arguments. This class creates temporary PDB files for each frame and runs HOLE on @@ -477,7 +476,7 @@ class HoleAnalysis(AnalysisBase): (1,0,0), Y axis (0,1,0) or Z axis (0,0,1). If the structure is not aligned on one of these axis the results will clearly be approximate. If a guess is used then results should be carefully - checked. + checked. sample : float, optional distance of sample points in Å. Specifies the distance between the planes used in the HOLE @@ -485,13 +484,13 @@ class HoleAnalysis(AnalysisBase): purposes. However, if you wish to visualize a very tight constriction then specify a smaller value. This value determines how many points in the pore profile are - calculated. + calculated. end_radius : float, optional Radius in Å, which is considered to be the end of the pore. This keyword can be used to specify the radius above which the program regards a result as indicating that the end of the pore has been reached. This may need to be increased for large channels, - or reduced for small channels. + or reduced for small channels. output_level : int, optional Determines the output of output in the ``outfile``. For automated processing, this must be < 3. @@ -508,10 +507,10 @@ class HoleAnalysis(AnalysisBase): supported. Note that all residues must have 3 letters. Pad with space on the right-hand side if necessary. prefix: str, optional - Prefix for HOLE output files. + Prefix for HOLE output files. write_input_files: bool, optional Whether to write out the input HOLE text as files. - Files are called `hole.inp`. + Files are called `hole.inp`. Returns @@ -783,7 +782,7 @@ def create_vmd_surface(self, filename='hole.vmd', dot_density=15, source hole.vmd The level of detail is determined by ``dot_density``. - The surface will be colored by ``no_water_color``, ``one_water_color``, and + The surface will be colored by ``no_water_color``, ``one_water_color``, and ``double_water_color``. You can change these in the Tk Console:: @@ -805,14 +804,14 @@ def create_vmd_surface(self, filename='hole.vmd', dot_density=15, (few dots per sphere) and 35 (many dots per sphere). no_water_color: str, optional - Color of the surface where the pore radius is too tight for a + Color of the surface where the pore radius is too tight for a water molecule. one_water_color: str, optional Color of the surface where the pore can fit one water molecule. double_water_color: str, optional - Color of the surface where the radius is at least double the + Color of the surface where the radius is at least double the minimum radius for one water molecule. @@ -859,7 +858,7 @@ def create_vmd_surface(self, filename='hole.vmd', dot_density=15, frames.append('set triangles({i}) '.format(i=i) + tri) trinorms = '\n'.join(frames) - vmd_1 = vmd_script_array.format(no_water_color=no_water_color, + vmd_1 = vmd_script_array.format(no_water_color=no_water_color, one_water_color=one_water_color, double_water_color=double_water_color) vmd_text = vmd_1 + trinorms + vmd_script_function @@ -868,7 +867,7 @@ def create_vmd_surface(self, filename='hole.vmd', dot_density=15, f.write(vmd_text) return filename - + def min_radius(self): """Return the minimum radius over all profiles as a function of q""" if not self.profiles: @@ -948,7 +947,7 @@ def plot(self, frames=None, linestyle='-', y_shift=0.0, label=True, ax=None, legend_loc='best', **kwargs): - """Plot HOLE profiles :math:`R(\zeta)` in a 1D graph. + r"""Plot HOLE profiles :math:`R(\zeta)` in a 1D graph. Lines are colored according to the specified ``color`` or drawn from the color map ``cmap``. One line is @@ -1016,7 +1015,7 @@ def plot3D(self, frames=None, color=None, cmap='viridis', linestyle='-', ax=None, r_max=None, ylabel='Frames', **kwargs): - """Stacked 3D graph of profiles :math:`R(\zeta)`. + r"""Stacked 3D graph of profiles :math:`R(\zeta)`. Lines are colored according to the specified ``color`` or drawn from the color map ``cmap``. One line is @@ -1122,7 +1121,7 @@ def over_order_parameters(self, order_parameters, frames=None): 'or a filename with array data ' 'that can be read by np.loadtxt') raise ValueError(msg.format(order_parameters)) - + order_parameters = np.asarray(order_parameters) @@ -1298,13 +1297,13 @@ def bin_radii(self, frames=None, bins=100, range=None): def histogram_radii(self, aggregator=np.mean, frames=None, bins=100, range=None): """Histograms the pore radii into bins by reaction coordinate, - aggregate the radii with an `aggregator` function, and returns the + aggregate the radii with an `aggregator` function, and returns the aggregated radii and bin edges. Parameters ---------- aggregator: callable, optional - this function must take an iterable of floats and return a + this function must take an iterable of floats and return a single value. Default: np.mean frames: int or iterable of ints, optional @@ -1418,7 +1417,7 @@ def plot3D_order_parameters(self, order_parameters, r_max=None, ylabel=r'Order parameter', **kwargs): - """Plot HOLE radii over order parameters as a 3D graph. + r"""Plot HOLE radii over order parameters as a 3D graph. Lines are colored according to the specified ``color`` or drawn from the color map ``cmap``. One line is diff --git a/package/MDAnalysis/analysis/hole2/templates.py b/package/MDAnalysis/analysis/hole2/templates.py index 855104aaddb..cc4182f7b11 100644 --- a/package/MDAnalysis/analysis/hole2/templates.py +++ b/package/MDAnalysis/analysis/hole2/templates.py @@ -45,7 +45,7 @@ #: *Simple* - Only use one value for each element C O H etc. #: Added radii for K+, NA+, CL- (Pauling hydration radius from Hille 2002). #: The data file can be written with the convenience function :func:`write_simplerad2`. -SIMPLE2_RAD = """ +SIMPLE2_RAD = r""" remark: Time-stamp: <2005-11-21 13:57:55 oliver> [OB] remark: van der Waals radii: AMBER united atom remark: from Weiner et al. (1984), JACS, vol 106 pp765-768 @@ -111,7 +111,7 @@ array set triangles {{}} """ -vmd_script_function = """ +vmd_script_function = r""" global vmd_frame; trace add variable vmd_frame([molinfo top]) write drawFrame @@ -134,6 +134,6 @@ } } -drawFrame 0 0 0 +drawFrame 0 0 0 """ diff --git a/package/MDAnalysis/analysis/hole2/utils.py b/package/MDAnalysis/analysis/hole2/utils.py index 317060ce6d2..a13aeab42c9 100644 --- a/package/MDAnalysis/analysis/hole2/utils.py +++ b/package/MDAnalysis/analysis/hole2/utils.py @@ -22,8 +22,9 @@ # -"""HOLE Analysis --- :mod:`MDAnalysis.analysis.hole2.helper` -===================================================================================== +""" +HOLE Analysis --- :mod:`MDAnalysis.analysis.hole2.helper` +========================================================= :Author: Lily Wang :Year: 2020 @@ -130,10 +131,10 @@ def check_and_fix_long_filename(filename, tmpdir=os.path.curdir, fd, newname = tempfile.mkstemp(suffix=ext, dir=dirname) os.close(fd) os.unlink(newname) - + if len(newname) > max_length: newname = os.path.relpath(newname) - + if len(newname) <= max_length: os.symlink(filename, newname) msg = 'Using symlink: {} -> {}' @@ -173,13 +174,13 @@ def set_up_hole_input(pdbfile, are read. infile_text: str, optional - HOLE input text or template. If set to ``None``, the function will + HOLE input text or template. If set to ``None``, the function will create the input text from the other parameters. Default: ``None`` infile: str, optional - File to write the HOLE input text for later inspection. If set to - ``None``, the input text is not written out. + File to write the HOLE input text for later inspection. If set to + ``None``, the input text is not written out. Default: ``None`` sphpdb_file : str, optional @@ -194,7 +195,7 @@ def set_up_hole_input(pdbfile, distance of particular atoms from the sphere-centre line. .sph files can be used to produce molecular graphical output from a hole run, by using the - :program:`sph_process` program to read the .sph file. + :program:`sph_process` program to read the .sph file. Default: 'hole.sph' vdwradii_file: str, optional @@ -204,7 +205,7 @@ def set_up_hole_input(pdbfile, the HOLE distribution). Default: ``None`` tmpdir: str, optional - The temporary directory that files can be symlinked to, to shorten + The temporary directory that files can be symlinked to, to shorten the path name. HOLE can only read filenames up to a certain length. Default: current working directory @@ -215,13 +216,13 @@ def set_up_hole_input(pdbfile, purposes. However, if you wish to visualize a very tight constriction then specify a smaller value. This value determines how many points in the pore profile are - calculated. Default: 0.2 + calculated. Default: 0.2 end_radius : float, optional Radius in Å, which is considered to be the end of the pore. This keyword can be used to specify the radius above which the program regards a result as indicating that the end of the pore - has been reached. This may need to be increased for large channels, + has been reached. This may need to be increased for large channels, or reduced for small channels. Default: 22.0 cpoint : array_like, 'center_of_geometry' or None, optional @@ -249,7 +250,7 @@ def set_up_hole_input(pdbfile, cvect : array_like, optional Search direction, should be parallel to the pore axis, - e.g. ``[0,0,1]`` for the z-axis. + e.g. ``[0,0,1]`` for the z-axis. If this keyword is ``None`` (the default), then HOLE attempts to guess where the channel will be. The procedure assumes that the channel is reasonably symmetric. The guess will be either along the X axis @@ -261,15 +262,15 @@ def set_up_hole_input(pdbfile, random_seed : int, optional integer number to start the random number generator. By default, - :program:`hole` will use the time of the day. - For reproducible runs (e.g., for testing) set ``random_seed`` + :program:`hole` will use the time of the day. + For reproducible runs (e.g., for testing) set ``random_seed`` to an integer. Default: ``None`` ignore_residues : array_like, optional sequence of three-letter residues that are not taken into account during the calculation; wildcards are *not* - supported. Note that all residues must have 3 letters. Pad - with space on the right-hand side if necessary. + supported. Note that all residues must have 3 letters. Pad + with space on the right-hand side if necessary. Default: {}. output_level : int, optional @@ -281,7 +282,7 @@ def set_up_hole_input(pdbfile, 2: Ditto plus no graph type output - only leaving minimum radius and conductance calculations. 3: All text output other than input card mirroring and error messages - turned off. + turned off. Default: 0 dcd : str, optional @@ -380,7 +381,7 @@ def run_hole(outfile, infile_text, executable): outfile: str Output file name infile_text: str - HOLE input text + HOLE input text (typically generated by :func:`set_up_hole_input`) executable: str HOLE executable @@ -487,19 +488,19 @@ def create_vmd_surface(sphpdb='hole.sph', sphpdb: str, optional sphpdb file to read. Default: 'hole.sph' filename: str, optional - output VMD surface file. If ``None``, a temporary file + output VMD surface file. If ``None``, a temporary file is generated. Default: ``None`` sph_process: str, optional Executable for ``sph_process`` program. Default: 'sph_process' sos_triangle: str, optional - Executable for ``sos_triangle`` program. Default: 'sos_triangle' + Executable for ``sos_triangle`` program. Default: 'sos_triangle' dot_density: int, optional density of facets for generating a 3D pore representation. The number controls the density of dots that will be used. - A sphere of dots is placed on each centre determined in the - Monte Carlo procedure. The actual number of dots written is - controlled by ``dot_density`` and the ``sample`` level of the - original analysis. ``dot_density`` should be set between 5 + A sphere of dots is placed on each centre determined in the + Monte Carlo procedure. The actual number of dots written is + controlled by ``dot_density`` and the ``sample`` level of the + original analysis. ``dot_density`` should be set between 5 (few dots per sphere) and 35 (many dots per sphere). Default: 15 diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index a49594282d5..d77a06c1a38 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -236,7 +236,7 @@ def dimensions(self, box): class H5MDReader(base.ReaderBase): - """Reader for the H5MD format. + r"""Reader for the H5MD format. See `h5md documentation `_ for a detailed overview of the H5MD file format. diff --git a/package/MDAnalysis/core/groups.py b/package/MDAnalysis/core/groups.py index 5359f11bf71..0264617c469 100644 --- a/package/MDAnalysis/core/groups.py +++ b/package/MDAnalysis/core/groups.py @@ -121,7 +121,7 @@ def _unpickle_uag(basepickle, selections, selstrs): def make_classes(): - """Make a fresh copy of all classes + r"""Make a fresh copy of all classes Returns ------- @@ -129,7 +129,6 @@ def make_classes(): to serve as bases for :class:`~MDAnalysis.core.universe.Universe`\ -specific MDA container classes. Another with the final merged versions of those classes. The classes themselves are used as hashing keys. - """ bases = {} classes = {} @@ -356,7 +355,7 @@ def __getattr__(self, attr): raise NoDataError(err.format(selfcls=selfcls, attrname=attrname, topattr=topattr)) - + else: clean = attr.lower().replace('_', '') err = '{selfcls} has no attribute {attr}. '.format(selfcls=selfcls, @@ -410,7 +409,7 @@ def wrapped(self, other): class GroupBase(_MutableBase): - """Base class from which a :class:`<~MDAnalysis.core.universe.Universe`\ 's + r"""Base class from which a :class:`<~MDAnalysis.core.universe.Universe`\ 's Group class is built. Instances of :class:`GroupBase` provide the following operations that @@ -525,7 +524,7 @@ def __getitem__(self, item): # subclasses, such as UpdatingAtomGroup, to control the class # resulting from slicing. return self._derived_class(self.ix[item], self.universe) - + def __getattr__(self, attr): selfcls = type(self).__name__ if attr in _TOPOLOGY_ATTRS: @@ -921,7 +920,7 @@ def center_of_geometry(self, pbc=False, compound='group', unwrap=False): @warn_if_not_unique def accumulate(self, attribute, function=np.sum, compound='group'): - """Accumulates the attribute associated with (compounds of) the group. + r"""Accumulates the attribute associated with (compounds of) the group. Accumulates the attribute of :class:`Atoms` in the group. The accumulation per :class:`Residue`, :class:`Segment`, molecule, @@ -1347,7 +1346,7 @@ def pack_into_box(self, box=None, inplace=True): return self.wrap(box=box, inplace=inplace) def wrap(self, compound="atoms", center="com", box=None, inplace=True): - """Shift the contents of this group back into the primary unit cell + r"""Shift the contents of this group back into the primary unit cell according to periodic boundary conditions. Specifying a `compound` will keep the :class:`Atoms` in each @@ -1368,8 +1367,8 @@ def wrap(self, compound="atoms", center="com", box=None, inplace=True): box : array_like, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n - ``[lx, ly, lz, alpha, beta, gamma]``.\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: + ``[lx, ly, lz, alpha, beta, gamma]``. If ``None``, uses the dimensions of the current time step. inplace: bool, optional @@ -1406,14 +1405,14 @@ def wrap(self, compound="atoms", center="com", box=None, inplace=True): .. math:: - x_i' = x_i - \left\lfloor\\frac{x_i}{L_i}\\right\\rfloor\,. + x_i' = x_i - \left\lfloor\frac{x_i}{L_i}\right\rfloor\,. When specifying a `compound`, the translation is calculated based on each compound. The same translation is applied to all atoms within this compound, meaning it will not be broken by the shift. This might however mean that not all atoms of a compound will be inside the unit cell after wrapping, but rather will be the center of - the compound.\n + the compound. Be aware of the fact that only atoms *belonging to the group* will be taken into account! @@ -1548,7 +1547,7 @@ def wrap(self, compound="atoms", center="com", box=None, inplace=True): return positions def unwrap(self, compound='fragments', reference='com', inplace=True): - """Move atoms of this group so that bonds within the + r"""Move atoms of this group so that bonds within the group's compounds aren't split across periodic boundaries. This function is most useful when atoms have been packed into the @@ -1601,7 +1600,7 @@ def unwrap(self, compound='fragments', reference='com', inplace=True): ---- Be aware of the fact that only atoms *belonging to the group* will be unwrapped! If you want entire molecules to be unwrapped, make sure - that all atoms of these molecules are part of the group.\n + that all atoms of these molecules are part of the group. An AtomGroup containing all atoms of all fragments in the group ``ag`` can be created with:: @@ -2486,7 +2485,7 @@ def unique(self): @property def positions(self): - """Coordinates of the :class:`Atoms` in the :class:`AtomGroup`. + r"""Coordinates of the :class:`Atoms` in the :class:`AtomGroup`. A :class:`numpy.ndarray` with :attr:`~numpy.ndarray.shape`\ ``=(``\ :attr:`~AtomGroup.n_atoms`\ ``, 3)`` @@ -2524,7 +2523,7 @@ def positions(self, values): @property def velocities(self): - """Velocities of the :class:`Atoms` in the :class:`AtomGroup`. + r"""Velocities of the :class:`Atoms` in the :class:`AtomGroup`. A :class:`numpy.ndarray` with :attr:`~numpy.ndarray.shape`\ ``=(``\ :attr:`~AtomGroup.n_atoms`\ ``, 3)`` @@ -2553,7 +2552,7 @@ def velocities(self, values): @property def forces(self): - """Forces on each :class:`Atom` in the :class:`AtomGroup`. + r"""Forces on each :class:`Atom` in the :class:`AtomGroup`. A :class:`numpy.ndarray` with :attr:`~numpy.ndarray.shape`\ ``=(``\ :attr:`~AtomGroup.n_atoms`\ ``, 3)`` @@ -3591,7 +3590,7 @@ def unique(self): @functools.total_ordering class ComponentBase(_MutableBase): - """Base class from which a :class:`~MDAnalysis.core.universe.Universe`\ 's + r"""Base class from which a :class:`~MDAnalysis.core.universe.Universe`\ 's Component class is built. Components are the individual objects that are found in Groups. diff --git a/package/MDAnalysis/core/selection.py b/package/MDAnalysis/core/selection.py index dfb25e1c44a..d3589caf6d4 100644 --- a/package/MDAnalysis/core/selection.py +++ b/package/MDAnalysis/core/selection.py @@ -297,7 +297,7 @@ def __init__(self, parser, tokens): self.inRadius = float(tokens.popleft()) self.exRadius = float(tokens.popleft()) self.sel = parser.parse_expression(self.precedence) - + @return_empty_on_apply def apply(self, group): indices = [] @@ -604,8 +604,8 @@ class AltlocSelection(StringSelection): class AromaticSelection(Selection): """Select aromatic atoms. - - Aromaticity is available in the `aromaticities` attribute and is made + + Aromaticity is available in the `aromaticities` attribute and is made available through RDKit""" token = 'aromatic' field = 'aromaticities' @@ -691,7 +691,7 @@ def __init__(self, parser, tokens): lowers = [] for val in values: - m1 = re.match("(\d+)(\w?)$", val) + m1 = re.match(r"(\d+)(\w?)$", val) if not m1 is None: res = m1.groups() lower = int(res[0]), res[1] @@ -699,7 +699,7 @@ def __init__(self, parser, tokens): else: # check if in appropriate format 'lower:upper' or 'lower-upper' # each val is one or more digits, maybe a letter - selrange = re.match("(\d+)(\w?)[:-](\d+)(\w?)", val) + selrange = re.match(r"(\d+)(\w?)[:-](\d+)(\w?)", val) if selrange is None: # re.match returns None on failure raise ValueError("Failed to parse value: {0}".format(val)) res = selrange.groups() @@ -811,7 +811,7 @@ def __init__(self, parser, tokens): upper = None except ValueError: # check if in appropriate format 'lower:upper' or 'lower-upper' - selrange = re.match("(\d+)[:-](\d+)", val) + selrange = re.match(r"(\d+)[:-](\d+)", val) if not selrange: errmsg = f"Failed to parse number: {val}" raise ValueError(errmsg) from None @@ -1207,7 +1207,7 @@ class SameSelection(Selection): Selects all atoms that have the same subkeyword value as any atom in selection .. versionchanged:: 1.0.0 - Map :code:`"residue"` to :code:`"resindices"` and :code:`"segment"` to + Map :code:`"residue"` to :code:`"resindices"` and :code:`"segment"` to :code:`"segindices"` (see #2669 and #2672) """ diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index a591f09cb3a..8fee00e53a8 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -21,7 +21,7 @@ # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -"""\ +r""" Topology attribute objects --- :mod:`MDAnalysis.core.topologyattrs` =================================================================== @@ -31,6 +31,7 @@ TopologyAttrs are used to contain attributes such as atom names or resids. These are usually read by the TopologyParser. """ + import Bio.Seq import Bio.SeqRecord from collections import defaultdict @@ -476,7 +477,7 @@ def _gen_initial_values(na, nr, ns): class _AtomStringAttr(AtomAttr): def __init__(self, vals, guessed=False): self._guessed = guessed - + self.namedict = dict() # maps str to nmidx name_lookup = [] # maps idx to str # eg namedict['O'] = 5 & name_lookup[5] = 'O' @@ -589,7 +590,7 @@ def phi_selection(residue, c_name='C', n_name='N', ca_name='CA'): transplants[Residue].append(('phi_selection', phi_selection)) def phi_selections(residues, c_name='C', n_name='N', ca_name='CA'): - """Select list of AtomGroups corresponding to the phi protein + """Select list of AtomGroups corresponding to the phi protein backbone dihedral C'-N-CA-C. Parameters @@ -708,13 +709,13 @@ def psi_selection(residue, c_name='C', n_name='N', ca_name='CA'): transplants[Residue].append(('psi_selection', psi_selection)) def _get_next_residues_by_resid(residues): - """Select list of Residues corresponding to the next resid for each + """Select list of Residues corresponding to the next resid for each residue in `residues`. Returns ------- List of Residues - List of the next residues in the Universe, by resid and segid. + List of the next residues in the Universe, by resid and segid. If not found, the corresponding item in the list is ``None``. .. versionadded:: 1.0.0 @@ -748,13 +749,13 @@ def _get_next_residues_by_resid(residues): _get_next_residues_by_resid)) def _get_prev_residues_by_resid(residues): - """Select list of Residues corresponding to the previous resid for each + """Select list of Residues corresponding to the previous resid for each residue in `residues`. Returns ------- List of Residues - List of the previous residues in the Universe, by resid and segid. + List of the previous residues in the Universe, by resid and segid. If not found, the corresponding item in the list is ``None``. .. versionadded:: 1.0.0 @@ -780,7 +781,7 @@ def _get_prev_residues_by_resid(residues): _get_prev_residues_by_resid)) def psi_selections(residues, c_name='C', n_name='N', ca_name='CA'): - """Select list of AtomGroups corresponding to the psi protein + """Select list of AtomGroups corresponding to the psi protein backbone dihedral N-CA-C-N'. Parameters @@ -796,7 +797,7 @@ def psi_selections(residues, c_name='C', n_name='N', ca_name='CA'): ------- List of AtomGroups 4-atom selections in the correct order. If no N' found in the - following residue (by resid) then the corresponding item in the + following residue (by resid) then the corresponding item in the list is ``None``. .. versionadded:: 1.0.0 @@ -884,7 +885,7 @@ def omega_selection(residue, c_name='C', n_name='N', ca_name='CA'): transplants[Residue].append(('omega_selection', omega_selection)) def omega_selections(residues, c_name='C', n_name='N', ca_name='CA'): - """Select list of AtomGroups corresponding to the omega protein + """Select list of AtomGroups corresponding to the omega protein backbone dihedral CA-C-N'-CA'. omega describes the -C-N- peptide bond. Typically, it is trans (180 @@ -904,7 +905,7 @@ def omega_selections(residues, c_name='C', n_name='N', ca_name='CA'): ------- List of AtomGroups 4-atom selections in the correct order. If no C' found in the - previous residue (by resid) then the corresponding item in the + previous residue (by resid) then the corresponding item in the list is ``None``. .. versionadded:: 1.0.0 @@ -973,7 +974,7 @@ def chi1_selection(residue, n_name='N', ca_name='CA', cb_name='CB', def chi1_selections(residues, n_name='N', ca_name='CA', cb_name='CB', cg_name='CG'): - """Select list of AtomGroups corresponding to the chi1 sidechain dihedral + """Select list of AtomGroups corresponding to the chi1 sidechain dihedral N-CA-CB-CG. Parameters @@ -1139,7 +1140,7 @@ def get_segments(self, sg): @warn_if_not_unique @check_pbc_and_unwrap def center_of_mass(group, pbc=False, compound='group', unwrap=False): - """Center of mass of (compounds of) the group. + r"""Center of mass of (compounds of) the group. Computes the center of mass of :class:`Atoms` in the group. Centers of mass per :class:`Residue`, :class:`Segment`, molecule, or @@ -1200,7 +1201,7 @@ def center_of_mass(group, pbc=False, compound='group', unwrap=False): @warn_if_not_unique def total_mass(group, compound='group'): - """Total mass of (compounds of) the group. + r"""Total mass of (compounds of) the group. Computes the total mass of :class:`Atoms` in the group. Total masses per :class:`Residue`, :class:`Segment`, molecule, or @@ -1467,7 +1468,7 @@ def principal_axes(group, pbc=False): .. versionchanged:: 0.8 Added *pbc* keyword - .. versionchanged:: 1.0.0 + .. versionchanged:: 1.0.0 Always return principal axes in right-hand convention. """ @@ -1558,7 +1559,7 @@ def get_segments(self, sg): @warn_if_not_unique def total_charge(group, compound='group'): - """Total charge of (compounds of) the group. + r"""Total charge of (compounds of) the group. Computes the total charge of :class:`Atoms` in the group. Total charges per :class:`Residue`, :class:`Segment`, molecule, or @@ -1775,7 +1776,7 @@ def _gen_initial_values(na, nr, ns): class _ResidueStringAttr(ResidueAttr): def __init__(self, vals, guessed=False): self._guessed = guessed - + self.namedict = dict() # maps str to nmidx name_lookup = [] # maps idx to str # eg namedict['O'] = 5 & name_lookup[5] = 'O' @@ -1794,7 +1795,7 @@ def __init__(self, vals, guessed=False): self.nmidx[i] = nextidx self.name_lookup = np.array(name_lookup, dtype=object) - self.values = self.name_lookup[self.nmidx] + self.values = self.name_lookup[self.nmidx] @staticmethod def _gen_initial_values(na, nr, ns): @@ -1826,7 +1827,7 @@ def set_residues(self, rg, values): self.nmidx[rg.ix] = newidx # newidx either single value or same size array if newnames: self.name_lookup = np.concatenate([self.name_lookup, newnames]) - self.values = self.name_lookup[self.nmidx] + self.values = self.name_lookup[self.nmidx] # TODO: update docs to property doc @@ -2011,7 +2012,7 @@ def set_segments(self, sg, values): class _SegmentStringAttr(SegmentAttr): def __init__(self, vals, guessed=False): self._guessed = guessed - + self.namedict = dict() # maps str to nmidx name_lookup = [] # maps idx to str # eg namedict['O'] = 5 & name_lookup[5] = 'O' @@ -2030,7 +2031,7 @@ def __init__(self, vals, guessed=False): self.nmidx[i] = nextidx self.name_lookup = np.array(name_lookup, dtype=object) - self.values = self.name_lookup[self.nmidx] + self.values = self.name_lookup[self.nmidx] @staticmethod def _gen_initial_values(na, nr, ns): @@ -2062,9 +2063,9 @@ def set_segments(self, sg, values): self.nmidx[sg.ix] = newidx # newidx either single value or same size array if newnames: self.name_lookup = np.concatenate([self.name_lookup, newnames]) - self.values = self.name_lookup[self.nmidx] + self.values = self.name_lookup[self.nmidx] + - # TODO: update docs to property doc class Segids(_SegmentStringAttr): attrname = 'segids' @@ -2268,7 +2269,7 @@ def fragindex(self): return self.universe._fragdict[self.ix].ix def fragindices(self): - """The + r"""The :class:`fragment indices` of all :class:`Atoms` in this :class:`~MDAnalysis.core.groups.AtomGroup`. diff --git a/package/MDAnalysis/lib/distances.py b/package/MDAnalysis/lib/distances.py index e1755511b5c..74782a67797 100644 --- a/package/MDAnalysis/lib/distances.py +++ b/package/MDAnalysis/lib/distances.py @@ -195,7 +195,7 @@ def distance_array(reference, configuration, box=None, result=None, box : array_like, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. result : numpy.ndarray, optional Preallocated result array which must have the shape ``(n, m)`` and dtype @@ -263,7 +263,7 @@ def self_distance_array(reference, box=None, result=None, backend="serial"): box : array_like, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. result : numpy.ndarray, optional Preallocated result array which must have the shape ``(n*(n-1)/2,)`` and @@ -346,7 +346,7 @@ def capped_distance(reference, configuration, max_cutoff, min_cutoff=None, box : array_like, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. method : {'bruteforce', 'nsgrid', 'pkdtree'}, optional Keyword to override the automatic guessing of the employed search @@ -422,7 +422,7 @@ def _determine_method(reference, configuration, max_cutoff, min_cutoff=None, box : numpy.ndarray The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. method : {'bruteforce', 'nsgrid', 'pkdtree'}, optional Keyword to override the automatic guessing of the employed search @@ -498,7 +498,7 @@ def _bruteforce_capped(reference, configuration, max_cutoff, min_cutoff=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. return_distances : bool, optional If set to ``True``, distances will also be returned. @@ -575,7 +575,7 @@ def _pkdtree_capped(reference, configuration, max_cutoff, min_cutoff=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. return_distances : bool, optional If set to ``True``, distances will also be returned. @@ -657,7 +657,7 @@ def _nsgrid_capped(reference, configuration, max_cutoff, min_cutoff=None, box : numpy.ndarray (``dtype=numpy.float64``, ``shape=(n_pairs,)``), optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. return_distances : bool, optional If set to ``True``, distances will also be returned. @@ -749,7 +749,7 @@ def self_capped_distance(reference, max_cutoff, min_cutoff=None, box=None, box : array_like, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. method : {'bruteforce', 'nsgrid', 'pkdtree'}, optional Keyword to override the automatic guessing of the employed search @@ -825,7 +825,7 @@ def _determine_method_self(reference, max_cutoff, min_cutoff=None, box=None, box : numpy.ndarray The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. method : {'bruteforce', 'nsgrid', 'pkdtree'}, optional Keyword to override the automatic guessing of the employed search @@ -889,7 +889,7 @@ def _bruteforce_capped_self(reference, max_cutoff, min_cutoff=None, box=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. return_distances : bool, optional If set to ``True``, distances will also be returned. @@ -964,7 +964,7 @@ def _pkdtree_capped_self(reference, max_cutoff, min_cutoff=None, box=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. return_distances : bool, optional If set to ``True``, distances will also be returned. @@ -1040,7 +1040,7 @@ def _nsgrid_capped_self(reference, max_cutoff, min_cutoff=None, box=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. Returns @@ -1125,7 +1125,7 @@ def transform_RtoS(coords, box, backend="serial"): box : numpy.ndarray The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. backend : {'serial', 'OpenMP'}, optional Keyword selecting the type of acceleration. @@ -1174,7 +1174,7 @@ def transform_StoR(coords, box, backend="serial"): box : numpy.ndarray The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. backend : {'serial', 'OpenMP'}, optional Keyword selecting the type of acceleration. @@ -1238,7 +1238,7 @@ def calc_bonds(coords1, coords2, box=None, result=None, backend="serial"): box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. result : numpy.ndarray, optional Preallocated result array of dtype ``numpy.float64`` and shape ``(n,)`` @@ -1327,7 +1327,7 @@ def calc_angles(coords1, coords2, coords3, box=None, result=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. result : numpy.ndarray, optional Preallocated result array of dtype ``numpy.float64`` and shape ``(n,)`` @@ -1379,7 +1379,7 @@ def calc_angles(coords1, coords2, coords3, box=None, result=None, @check_coords('coords1', 'coords2', 'coords3', 'coords4') def calc_dihedrals(coords1, coords2, coords3, coords4, box=None, result=None, backend="serial"): - """Calculates the dihedral angles formed between quadruplets of positions + r"""Calculates the dihedral angles formed between quadruplets of positions from the four coordinate arrays `coords1`, `coords2`, `coords3`, and `coords4`, which must contain the same number of coordinates. @@ -1429,7 +1429,7 @@ def calc_dihedrals(coords1, coords2, coords3, coords4, box=None, result=None, box : numpy.ndarray, optional The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. result : numpy.ndarray, optional Preallocated result array of dtype ``numpy.float64`` and shape ``(n,)`` @@ -1493,7 +1493,7 @@ def apply_PBC(coords, box, backend="serial"): box : numpy.ndarray The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. backend : {'serial', 'OpenMP'}, optional Keyword selecting the type of acceleration. diff --git a/package/MDAnalysis/lib/transformations.py b/package/MDAnalysis/lib/transformations.py index 2723c53dec6..c1079d49784 100644 --- a/package/MDAnalysis/lib/transformations.py +++ b/package/MDAnalysis/lib/transformations.py @@ -65,14 +65,14 @@ Documentation in HTML format can be generated with epydoc. -Matrices (M) can be inverted using numpy.linalg.inv(M), concatenated using -numpy.dot(M0, M1), or used to transform homogeneous coordinates (v) using -numpy.dot(M, v) for shape (4, \*) "point of arrays", respectively -numpy.dot(v, M.T) for shape (\*, 4) "array of points". +Matrices (M) can be inverted using ``numpy.linalg.inv(M)``, concatenated using +``numpy.dot(M0, M1)``, or used to transform homogeneous coordinates (v) using +``numpy.dot(M, v)`` for shape ``(4, *)`` "point of arrays", respectively +``numpy.dot(v, M.T)`` for shape ``(*, 4)`` "array of points". -Use the transpose of transformation matrices for OpenGL glMultMatrixd(). +Use the transpose of transformation matrices for OpenGL ``glMultMatrixd()``. -Calculations are carried out with numpy.float64 precision. +Calculations are carried out with ``numpy.float64`` precision. Vector, point, quaternion, and matrix function arguments are expected to be "array like", i.e. tuple, list, or numpy arrays. @@ -81,23 +81,23 @@ Angles are in radians unless specified otherwise. -Quaternions w+ix+jy+kz are represented as [w, x, y, z]. +Quaternions w+ix+jy+kz are represented as ``[w, x, y, z]``. A triple of Euler angles can be applied/interpreted in 24 ways, which can be specified using a 4 character string or encoded 4-tuple: - *Axes 4-string*: e.g. 'sxyz' or 'ryxy' + - *Axes 4-string*: e.g. 'sxyz' or 'ryxy' - - first character : rotations are applied to 's'tatic or 'r'otating frame - - remaining characters : successive rotation axis 'x', 'y', or 'z' + - first character : rotations are applied to 's'tatic or 'r'otating frame + - remaining characters : successive rotation axis 'x', 'y', or 'z' - *Axes 4-tuple*: e.g. (0, 0, 0, 0) or (1, 1, 1, 1) + - *Axes 4-tuple*: e.g. (0, 0, 0, 0) or (1, 1, 1, 1) - - inner axis: code of axis ('x':0, 'y':1, 'z':2) of rightmost matrix. - - parity : even (0) if inner axis 'x' is followed by 'y', 'y' is followed - by 'z', or 'z' is followed by 'x'. Otherwise odd (1). - - repetition : first and last axis are same (1) or different (0). - - frame : rotations are applied to static (0) or rotating (1) frame. + - inner axis: code of axis ('x':0, 'y':1, 'z':2) of rightmost matrix. + - parity : even (0) if inner axis 'x' is followed by 'y', 'y' is followed + by 'z', or 'z' is followed by 'x'. Otherwise odd (1). + - repetition : first and last axis are same (1) or different (0). + - frame : rotations are applied to static (0) or rotating (1) frame. References ---------- @@ -896,9 +896,9 @@ def orthogonalization_matrix(lengths, angles): def superimposition_matrix(v0, v1, scaling=False, usesvd=True): """Return matrix to transform given vector set into second vector set. - v0 and v1 are shape (3, \*) or (4, \*) arrays of at least 3 vectors. + `v0` and `v1` are shape `(3, *)` or `(4, *)` arrays of at least 3 vectors. - If usesvd is True, the weighted sum of squared deviations (RMSD) is + If `usesvd` is ``True``, the weighted sum of squared deviations (RMSD) is minimized according to the algorithm by W. Kabsch [8]. Otherwise the quaternion based algorithm by B. Horn [9] is used (slower when using this Python implementation). @@ -1377,7 +1377,7 @@ def quaternion_imag(quaternion): def quaternion_slerp(quat0, quat1, fraction, spin=0, shortestpath=True): - """Return spherical linear interpolation between two quaternions. + r"""Return spherical linear interpolation between two quaternions. >>> q0 = random_quaternion() >>> q1 = random_quaternion() diff --git a/package/MDAnalysis/lib/util.py b/package/MDAnalysis/lib/util.py index 1e2a893556f..9916c45bd8d 100644 --- a/package/MDAnalysis/lib/util.py +++ b/package/MDAnalysis/lib/util.py @@ -20,7 +20,7 @@ # MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -""" +r""" Helper functions --- :mod:`MDAnalysis.lib.util` ==================================================== @@ -1057,7 +1057,8 @@ def asiterable(obj): #: ``(?P\d?)(?P[IFELAX])(?P(?P\d+)(\.(?P\d+))?)?`` #: #: .. _FORTRAN edit descriptor: http://www.cs.mtu.edu/~shene/COURSES/cs201/NOTES/chap05/format.html -FORTRAN_format_regex = "(?P\d+?)(?P[IFEAX])(?P(?P\d+)(\.(?P\d+))?)?" +FORTRAN_format_regex = (r"(?P\d+?)(?P[IFEAX])" + r"(?P(?P\d+)(\.(?P\d+))?)?") _FORTRAN_format_pattern = re.compile(FORTRAN_format_regex) @@ -1424,7 +1425,7 @@ def convert_aa_code(x): #: Regular expression to match and parse a residue-atom selection; will match #: "LYS300:HZ1" or "K300:HZ1" or "K300" or "4GB300:H6O" or "4GB300" or "YaA300". -RESIDUE = re.compile(""" +RESIDUE = re.compile(r""" (?P([ACDEFGHIKLMNPQRSTVWY]) # 1-letter amino acid | # or ([0-9A-Z][a-zA-Z][A-Z][A-Z]?) # 3-letter or 4-letter residue name @@ -2176,7 +2177,7 @@ def newfunc(*args, **kwds): def deprecate(*args, **kwargs): - """Issues a DeprecationWarning, adds warning to `old_name`'s + r"""Issues a DeprecationWarning, adds warning to `old_name`'s docstring, rebinds ``old_name.__name__`` and returns the new function object. @@ -2310,7 +2311,7 @@ def check_box(box): box : array_like The unitcell dimensions of the system, which can be orthogonal or triclinic and must be provided in the same format as returned by - :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`:\n + :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`: ``[lx, ly, lz, alpha, beta, gamma]``. Returns From ecaec3fe4dff7523b6edad3072458e010ef558fc Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Tue, 6 Oct 2020 11:01:50 +1100 Subject: [PATCH 28/47] Have copies of docs at stable/ and dev/ (#2968) - Copies the latest release to https://docs.mdanalysis.org/stable/ - Copies latest dev docs to https://docs.mdanalysis.org/dev - Allows docs to be intersphinxed at above URLs --- maintainer/deploy_docs_via_travis.sh | 17 ++++-- maintainer/update_json_stubs_sitemap.py | 71 ++++++++++++++++++------- 2 files changed, 65 insertions(+), 23 deletions(-) diff --git a/maintainer/deploy_docs_via_travis.sh b/maintainer/deploy_docs_via_travis.sh index af503e56727..52c613e6b89 100644 --- a/maintainer/deploy_docs_via_travis.sh +++ b/maintainer/deploy_docs_via_travis.sh @@ -53,8 +53,12 @@ git remote add upstream "https://${GH_TOKEN}@${GH_REPOSITORY}" git fetch --depth 50 upstream ${GH_DOC_BRANCH} gh-pages git reset upstream/gh-pages -# for dev, latest, home redirects -mkdir dev latest +# === REDIRECTS AND COPIES ==== +# home (index.html) redirects to stable/ +# latest (latest/index.html) redirects to most recent release +# dev/ is a copy of the dev docs with the highest number (so 2.0.0-dev instead of 1.0.1-dev) +# stable/ is a copy of the release docs with the highest number +mkdir latest export URL="https://docs.mdanalysis.org" python ${MAINTAIN_DIR}/update_json_stubs_sitemap.py touch . @@ -62,8 +66,13 @@ touch .nojekyll git add -A ${VERSION}/ git add .nojekyll versions.json -git add index.html dev latest -git add *.xml +git add index.html latest + +for dirname in dev stable documentation_pages ; do + if [ -d $dirname ]; then git add $dirname; fi +done + +git add *.xml *.html # check for anything to commit # https://stackoverflow.com/questions/3878624/how-do-i-programmatically-determine-if-there-are-uncommited-changes diff --git a/maintainer/update_json_stubs_sitemap.py b/maintainer/update_json_stubs_sitemap.py index 662e5df2e89..b0c493e5f4e 100644 --- a/maintainer/update_json_stubs_sitemap.py +++ b/maintainer/update_json_stubs_sitemap.py @@ -16,6 +16,7 @@ import errno import glob import textwrap +import shutil try: from urllib.request import Request, urlopen @@ -76,9 +77,10 @@ def write_redirect(file, version='', outfile=None): already_exists = VERSION in existing latest = 'dev' not in VERSION -if not already_exists and latest: - for ver in versions: - ver['latest'] = False +if not already_exists: + if latest: + for ver in versions: + ver['latest'] = False versions.append({ 'version': VERSION, @@ -87,17 +89,6 @@ def write_redirect(file, version='', outfile=None): 'latest': latest }) -versions.sort(key=lambda x: x["version"]) - -with open("versions.json", 'w') as f: - json.dump(versions, f, indent=2) - -# ========= WRITE HTML STUBS ========= -# Add HTML files to redirect: -# index.html -> latest release -# latest/index.html -> latest release -# dev/index.html -> dev docs - for ver in versions[::-1]: if ver['latest']: latest_version = ver['version'] @@ -118,11 +109,23 @@ def write_redirect(file, version='', outfile=None): except IndexError: dev_version = None +versions.sort(key=lambda x: x["version"]) + +# ========= WRITE HTML STUBS AND COPY DOCS ========= +# Add HTML files to redirect: +# index.html -> stable/ docs +# latest/index.html -> latest release (not dev docs) +# stable/ : a copy of the release docs with the highest number (2.0.0 instead of 1.0.0) +# dev/ : a copy of the develop docs with the highest number (2.0.0-dev instead of 1.0.1-dev) if latest: - html_files = glob.glob(f'{VERSION}/**/*.html', recursive=True) + shutil.copytree(VERSION, "stable") + print(f"Copied {VERSION} to stable/") + html_files = glob.glob(f'stable/**/*.html', recursive=True) for file in html_files: - outfile = file.strip(f'{VERSION}/') + # below should be true because we only globbed stable/* paths + assert file.startswith("stable/") + outfile = file[7:] # strip "stable/" dirname = os.path.dirname(outfile) if dirname and not os.path.exists(dirname): try: @@ -133,14 +136,44 @@ def write_redirect(file, version='', outfile=None): write_redirect(file, '', outfile) + + if latest_version: - write_redirect('index.html', latest_version) - write_redirect('objects.inv', latest_version, 'latest/objects.inv') + write_redirect('index.html', "stable") write_redirect('index.html', latest_version, 'latest/index.html') + for ver in versions: + if ver["version"] == "stable": + ver["url"] = os.path.join(URL, "stable") + break + else: + versions.append({ + "version": "stable", + "display": "stable", + "url": os.path.join(URL, "stable"), + "latest": False + }) if dev_version: - write_redirect('index.html', dev_version, 'dev/index.html') + if dev_version == VERSION: + shutil.copytree(VERSION, "dev") + print(f"Copied {VERSION} to dev/") + + for ver in versions: + if ver["version"] == "dev": + ver["url"] = os.path.join(URL, "dev") + break + else: + versions.append({ + "version": "dev", + "display": "dev", + "url": os.path.join(URL, "dev"), + "latest": False + }) + + +with open("versions.json", 'w') as f: + json.dump(versions, f, indent=2) # ========= WRITE SUPER SITEMAP.XML ========= # make one big sitemap.xml From 5e8caf0894570f9c37dda2d226033fa1514eb319 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Tue, 6 Oct 2020 19:32:24 +0100 Subject: [PATCH 29/47] Change CHARMM selection syntax page (#2972) --- package/doc/sphinx/source/documentation_pages/selections.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/doc/sphinx/source/documentation_pages/selections.rst b/package/doc/sphinx/source/documentation_pages/selections.rst index 88a06924998..121f380fb46 100644 --- a/package/doc/sphinx/source/documentation_pages/selections.rst +++ b/package/doc/sphinx/source/documentation_pages/selections.rst @@ -12,7 +12,7 @@ syntax`_):: >>> kalp = universe.select_atoms("segid KALP") .. _`CHARMM's atom selection syntax`: - http://www.charmm.org/documentation/c37b1/select.html + https://www.charmm.org/charmm/documentation/by-version/c45b1/select.html The :meth:`~MDAnalysis.core.groups.AtomGroup.select_atoms` method of a :class:`~MDAnalysis.core.groups.AtomGroup` or a From a9543ba29083449944b34d0b77429cab12f2409a Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Sun, 11 Oct 2020 03:50:31 +1100 Subject: [PATCH 30/47] restores parmed intersphinx (#2978, Issue #2951) Fixes issue #2951 ## Work done in this PR - Restores the parmed intersphinx link. --- package/doc/sphinx/source/conf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/doc/sphinx/source/conf.py b/package/doc/sphinx/source/conf.py index 35e01de1ff6..a149c769a8f 100644 --- a/package/doc/sphinx/source/conf.py +++ b/package/doc/sphinx/source/conf.py @@ -344,7 +344,7 @@ 'https://networkx.github.io/documentation/stable/': None, 'https://www.mdanalysis.org/GridDataFormats/': None, 'https://gsd.readthedocs.io/en/stable/': None, - # 'https://parmed.github.io/ParmEd/html/': None, + 'https://parmed.github.io/ParmEd/html/': None, 'https://docs.h5py.org/en/stable': None, 'https://www.rdkit.org/docs/': None, } From 64a7c051f1a51ff2a89b9da9257a21cea0ef00fa Mon Sep 17 00:00:00 2001 From: Jonathan Barnoud Date: Wed, 14 Oct 2020 13:39:56 +0100 Subject: [PATCH 31/47] Use a fixture for npz files in test_bat (#2981) Fixes #2979 ## Work done in this PR The file test_bat_IO.npy was created in one test and used in another one. This leads to the second test possibly failing when the tests are run in parallel. This commit moves creating the file into a fixture that the two tests depends. The new fixture also uses the tmpdir fixture to avoid the file created during the tests to remain in the test directory. --- package/CHANGELOG | 2 ++ .../MDAnalysisTests/analysis/test_bat.py | 19 ++++++++++++------- 2 files changed, 14 insertions(+), 7 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 2f51f4c37e6..70b504d22f5 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -58,6 +58,8 @@ Fixes Universe (PR #2893) * ensure that unistd.h is included on macOS when compiling ENCORE's spe.c (Issue #2934) + * Fix tests for analysis.bat that could fail when run in parallel and that + would create a test artifact (Issue #2979, PR #2981) Enhancements * Refactored analysis.helanal into analysis.helix_analysis diff --git a/testsuite/MDAnalysisTests/analysis/test_bat.py b/testsuite/MDAnalysisTests/analysis/test_bat.py index 36ef684319b..9fb0e93b977 100644 --- a/testsuite/MDAnalysisTests/analysis/test_bat.py +++ b/testsuite/MDAnalysisTests/analysis/test_bat.py @@ -45,6 +45,14 @@ def bat(self, selected_residues): R.run() return R.bat + @pytest.fixture + def bat_npz(self, tmpdir, selected_residues): + filename = str(tmpdir / 'test_bat_IO.npy') + R = BAT(selected_residues) + R.run() + R.save(filename) + return filename + def test_bat_root_selection(self, selected_residues): R = BAT(selected_residues) assert_equal(R._root.indices, [8, 2, 1], @@ -79,11 +87,8 @@ def test_bat_reconstruction(self, selected_residues, bat): err_msg="error: Reconstructed Cartesian coordinates " + \ "don't match original") - def test_bat_IO(self, selected_residues, bat): - R = BAT(selected_residues) - R.run() - R.save('test_bat_IO.npy') - R2 = BAT(selected_residues, filename='test_bat_IO.npy') + def test_bat_IO(self, bat_npz, selected_residues, bat): + R2 = BAT(selected_residues, filename=bat_npz) test_bat = R2.bat assert_almost_equal( bat, @@ -107,8 +112,8 @@ def test_bat_disconnected_atom_group(self): with pytest.raises(ValueError): R = BAT(selected_residues) - def test_bat_incorrect_dims(self): + def test_bat_incorrect_dims(self, bat_npz): u = mda.Universe(PSF, DCD) selected_residues = u.select_atoms("resid 1-3") with pytest.raises(ValueError): - R = BAT(selected_residues, filename='test_bat_IO.npy') + R = BAT(selected_residues, filename=bat_npz) From 2ee4e9da5aa3a2c1b21fc3d1897bd70e0ab2064d Mon Sep 17 00:00:00 2001 From: Jonathan Barnoud Date: Thu, 15 Oct 2020 14:55:52 +0100 Subject: [PATCH 32/47] Have CI use mamba (#2983) Not an issue targetted fix. ## Overview mamba is a dropin replacement for the conda CLI but faster ## Work done in this PR Enabled the `MAMBA` environment variable keyword for the CI helper. --- .travis.yml | 1 + package/CHANGELOG | 2 ++ 2 files changed, 3 insertions(+) diff --git a/.travis.yml b/.travis.yml index d94dc955f0a..bf09b8efadd 100644 --- a/.travis.yml +++ b/.travis.yml @@ -38,6 +38,7 @@ env: - INSTALL_HOLE="true" - CYTHON_TRACE_NOGIL=1 - MPLBACKEND=agg + - MAMBA=true matrix: # Run a coverage test for most versions diff --git a/package/CHANGELOG b/package/CHANGELOG index 70b504d22f5..9844b14fc4d 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -92,6 +92,8 @@ Enhancements explicit in the topology (Issue #2468, PR #2775) Changes + * Continuous integration uses mamba rather than conda to install the + dependencies (PR #2983) * removes deprecated `as_Universe` function from MDAnalysis.core.universe, as a result :class:`MDAnalysis.analysis.leaflet.LeafletFinder` now only accepts Universes for its `universe` argument (Issue #2920) From 26880f0f0a4bb831fca9668650400858c34f442b Mon Sep 17 00:00:00 2001 From: Jonathan Barnoud Date: Sat, 17 Oct 2020 00:06:46 +0100 Subject: [PATCH 33/47] Update indexing in Charges and Masses get_residues (#2991) * Fixes #2990 * Update indexing in Charges and Masses get_residues: Avoid indexing a numpy array with a list of arrays, use a tuple of array instead. Multidimensional indexing of arrays with a non-tuple argument is deprecated. * Turn warnings into errors to avoid regression over #2990 * Update CHANGELOG --- package/CHANGELOG | 2 ++ package/MDAnalysis/core/topologyattrs.py | 4 ++-- testsuite/MDAnalysisTests/core/test_accumulate.py | 10 ++++++++++ 3 files changed, 14 insertions(+), 2 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 9844b14fc4d..f243351b7d7 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -20,6 +20,8 @@ The rules for this file: * 2.0.0 Fixes + * Avoid using deprecated array indexing in topology attributes + (Issue #2990, PR #2991) * ParmedParser no longer guesses elements if they are not recognised, instead empty strings are assigned (Issue #2933) * Instead of using ATOM for both ATOM and HETATM, HETATM record type diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index 8fee00e53a8..46b8eb65556 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1116,7 +1116,7 @@ def get_residues(self, rg): if isinstance(rg._ix, numbers.Integral): # for a single residue - masses = self.values[resatoms].sum() + masses = self.values[tuple(resatoms)].sum() else: # for a residuegroup masses = np.empty(len(rg)) @@ -1537,7 +1537,7 @@ def get_residues(self, rg): resatoms = self.top.tt.residues2atoms_2d(rg.ix) if isinstance(rg._ix, numbers.Integral): - charges = self.values[resatoms].sum() + charges = self.values[tuple(resatoms)].sum() else: charges = np.empty(len(rg)) for i, row in enumerate(resatoms): diff --git a/testsuite/MDAnalysisTests/core/test_accumulate.py b/testsuite/MDAnalysisTests/core/test_accumulate.py index 2d096e72d2e..df0a96afcbc 100644 --- a/testsuite/MDAnalysisTests/core/test_accumulate.py +++ b/testsuite/MDAnalysisTests/core/test_accumulate.py @@ -116,6 +116,11 @@ def test_total_charge_compounds(self, group, name, compound): ref = [sum(a.charges) for a in group.atoms.groupby(name).values()] assert_almost_equal(group.total_charge(compound=compound), ref) + @pytest.mark.filterwarnings( # Prevents regression of issue #2990 + "error:" + "Using a non-tuple sequence for multidimensional indexing is deprecated:" + "FutureWarning" + ) def test_total_charge_duplicates(self, group): group2 = group + group[0] ref = group.total_charge() + group[0].charge @@ -133,6 +138,11 @@ def test_total_mass_compounds(self, group, name, compound): ref = [sum(a.masses) for a in group.atoms.groupby(name).values()] assert_almost_equal(group.total_mass(compound=compound), ref) + @pytest.mark.filterwarnings( # Prevents regression of issue #2990 + "error:" + "Using a non-tuple sequence for multidimensional indexing is deprecated:" + "FutureWarning" + ) def test_total_mass_duplicates(self, group): group2 = group + group[0] ref = group.total_mass() + group2[0].mass From beb5232dc7501e6bc0138036f697aa14da2a4162 Mon Sep 17 00:00:00 2001 From: mnmelo Date: Sun, 18 Oct 2020 10:35:15 +0100 Subject: [PATCH 34/47] Fixed AtomGroup.center's behavior when using compounds in conjugation with (#2992) unwrapping (closes #2984). --- package/CHANGELOG | 4 +- package/MDAnalysis/core/groups.py | 10 ++- .../MDAnalysisTests/core/test_atomgroup.py | 67 +++++++++++++------ 3 files changed, 56 insertions(+), 25 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index f243351b7d7..83f2aab4358 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,11 +15,13 @@ The rules for this file: ------------------------------------------------------------------------------ ??/??/?? tylerjereddy, richardjgowers, IAlibay, hmacdope, orbeckst, cbouy, lilyminium, daveminh, jbarnoud, yuxuanzhuang, VOD555, ianmkenney, - calcraven，xiki-tempula, mieczyslaw + calcraven，xiki-tempula, mieczyslaw, manuel.nuno.melo * 2.0.0 Fixes + * AtomGroup.center now works correctly for compounds + unwrapping + (Issue #2984) * Avoid using deprecated array indexing in topology attributes (Issue #2990, PR #2991) * ParmedParser no longer guesses elements if they are not recognised, instead diff --git a/package/MDAnalysis/core/groups.py b/package/MDAnalysis/core/groups.py index 0264617c469..274ace30947 100644 --- a/package/MDAnalysis/core/groups.py +++ b/package/MDAnalysis/core/groups.py @@ -830,12 +830,18 @@ def center(self, weights, pbc=False, compound='group', unwrap=False): # Sort positions and weights by compound index and promote to dtype if # required: - sort_indices = np.argsort(compound_indices) + + # are we already sorted? argsorting and fancy-indexing can be expensive + if np.any(np.diff(compound_indices) < 0): + sort_indices = np.argsort(compound_indices) + else: + sort_indices = slice(None) compound_indices = compound_indices[sort_indices] # Unwrap Atoms if unwrap: - coords = atoms.unwrap(compound=comp, reference=None, inplace=False) + coords = atoms.unwrap(compound=comp, reference=None, + inplace=False)[sort_indices] else: coords = atoms.positions[sort_indices] if weights is None: diff --git a/testsuite/MDAnalysisTests/core/test_atomgroup.py b/testsuite/MDAnalysisTests/core/test_atomgroup.py index 520519046e3..5d6421d1856 100644 --- a/testsuite/MDAnalysisTests/core/test_atomgroup.py +++ b/testsuite/MDAnalysisTests/core/test_atomgroup.py @@ -991,6 +991,12 @@ def ag(self): group.wrap(inplace=True) return group + @pytest.fixture() + def unordered_ag(self, ag): + ndx = np.arange(len(ag)) + np.random.shuffle(ndx) + return ag[ndx] + @pytest.fixture() def ref_noUnwrap_residues(self): return { @@ -1013,12 +1019,12 @@ def ref_Unwrap_residues(self): 'COG': np.array([[21.356, 41.685, 40.501], [44.577, 43.312, 79.039], [ 2.204, 27.722, 54.023]], dtype=np.float32), - 'COM': np.array([[20.815, 42.013, 39.802], - [44.918, 43.282, 79.325], - [2.045, 28.243, 54.127]], dtype=np.float32), - 'MOI': np.array([[16747.486, -1330.489, 2938.243], - [-1330.489, 19315.253, 3306.212], - [ 2938.243, 3306.212, 8990.481]]), + 'COM': np.array([[21.286, 41.664, 40.465], + [44.528, 43.426, 78.671], + [ 2.111, 27.871, 53.767]], dtype=np.float32), + 'MOI': np.array([[16687.941, -1330.617, 2925.883], + [-1330.617, 19256.178, 3354.832], + [ 2925.883, 3354.832, 8989.946]]), 'Asph': 0.2969491080, } @@ -1058,6 +1064,12 @@ def test_UnWrapFlag_residues(self, ag, ref_Unwrap_residues): assert_almost_equal(ag.moment_of_inertia(unwrap=True, compound='residues'), ref_Unwrap_residues['MOI'], self.prec) assert_almost_equal(ag.asphericity(unwrap=True, compound='residues'), ref_Unwrap_residues['Asph'], self.prec) + def test_UnWrapFlag_residues_unordered(self, unordered_ag, ref_Unwrap_residues): + assert_almost_equal(unordered_ag.center_of_geometry(unwrap=True, compound='residues'), ref_Unwrap_residues['COG'], self.prec) + assert_almost_equal(unordered_ag.center_of_mass(unwrap=True, compound='residues'), ref_Unwrap_residues['COM'], self.prec) + assert_almost_equal(unordered_ag.moment_of_inertia(unwrap=True, compound='residues'), ref_Unwrap_residues['MOI'], self.prec) + assert_almost_equal(unordered_ag.asphericity(unwrap=True, compound='residues'), ref_Unwrap_residues['Asph'], self.prec) + def test_default(self, ref_noUnwrap): u = UnWrapUniverse(is_triclinic=False) group = u.atoms[31:39] # molecules 11 @@ -1281,22 +1293,27 @@ def test_center_of_mass_compounds(self, ag, name, compound): @pytest.mark.parametrize('name, compound', (('resids', 'residues'), ('segids', 'segments'))) - def test_center_of_geometry_compounds_pbc(self, ag, name, compound): + @pytest.mark.parametrize('unwrap', (True, False)) + def test_center_of_geometry_compounds_pbc(self, ag, name, compound, + unwrap): ag.dimensions = [50, 50, 50, 90, 90, 90] - ref = [a.center_of_geometry() for a in ag.groupby(name).values()] + ref = [a.center_of_geometry(unwrap=unwrap) + for a in ag.groupby(name).values()] ref = distances.apply_PBC(np.asarray(ref, dtype=np.float32), - ag.dimensions) - cog = ag.center_of_geometry(pbc=True, compound=compound) + ag.dimensions) + cog = ag.center_of_geometry(pbc=True, compound=compound, unwrap=unwrap) assert_almost_equal(cog, ref, decimal=5) @pytest.mark.parametrize('name, compound', (('resids', 'residues'), ('segids', 'segments'))) - def test_center_of_mass_compounds_pbc(self, ag, name, compound): + @pytest.mark.parametrize('unwrap', (True, False)) + def test_center_of_mass_compounds_pbc(self, ag, name, compound, unwrap): ag.dimensions = [50, 50, 50, 90, 90, 90] - ref = [a.center_of_mass() for a in ag.groupby(name).values()] + ref = [a.center_of_mass(unwrap=unwrap) + for a in ag.groupby(name).values()] ref = distances.apply_PBC(np.asarray(ref, dtype=np.float32), - ag.dimensions) - com = ag.center_of_mass(pbc=True, compound=compound) + ag.dimensions) + com = ag.center_of_mass(pbc=True, compound=compound, unwrap=unwrap) assert_almost_equal(com, ref, decimal=5) @pytest.mark.parametrize('name, compound', (('molnums', 'molecules'), @@ -1317,24 +1334,30 @@ def test_center_of_mass_compounds_special(self, ag_molfrg, @pytest.mark.parametrize('name, compound', (('molnums', 'molecules'), ('fragindices', 'fragments'))) + @pytest.mark.parametrize('unwrap', (True, False)) def test_center_of_geometry_compounds_special_pbc(self, ag_molfrg, - name, compound): + name, compound, unwrap): ag_molfrg.dimensions = [50, 50, 50, 90, 90, 90] - ref = [a.center_of_geometry() for a in ag_molfrg.groupby(name).values()] + ref = [a.center_of_geometry(unwrap=unwrap) + for a in ag_molfrg.groupby(name).values()] ref = distances.apply_PBC(np.asarray(ref, dtype=np.float32), - ag_molfrg.dimensions) - cog = ag_molfrg.center_of_geometry(pbc=True, compound=compound) + ag_molfrg.dimensions) + cog = ag_molfrg.center_of_geometry(pbc=True, compound=compound, + unwrap=unwrap) assert_almost_equal(cog, ref, decimal=5) @pytest.mark.parametrize('name, compound', (('molnums', 'molecules'), ('fragindices', 'fragments'))) + @pytest.mark.parametrize('unwrap', (True, False)) def test_center_of_mass_compounds_special_pbc(self, ag_molfrg, - name, compound): + name, compound, unwrap): ag_molfrg.dimensions = [50, 50, 50, 90, 90, 90] - ref = [a.center_of_mass() for a in ag_molfrg.groupby(name).values()] + ref = [a.center_of_mass(unwrap=unwrap) + for a in ag_molfrg.groupby(name).values()] ref = distances.apply_PBC(np.asarray(ref, dtype=np.float32), - ag_molfrg.dimensions) - com = ag_molfrg.center_of_mass(pbc=True, compound=compound) + ag_molfrg.dimensions) + com = ag_molfrg.center_of_mass(pbc=True, compound=compound, + unwrap=unwrap) assert_almost_equal(com, ref, decimal=5) def test_center_wrong_compound(self, ag): From daee516f23ead8e42c2e42b7636f9ec243ab306e Mon Sep 17 00:00:00 2001 From: Tyler Reddy Date: Mon, 19 Oct 2020 08:57:47 -0600 Subject: [PATCH 35/47] TST, CI: add ARM64 Graviton 2 to CI (#2956) * TST, CI: add ARM64 Graviton 2 to CI * start testing MDAnalysis on ARM64 using new AWS Graviton 2 architecture available in Travis CI * testing on my fork shows only two failures in the MDAnalysis test suite using a fairly minimal set of dependencies; we can probably either fix those or skip them and open an issue * the test failures are: `test_written_remarks_property` `TestEncoreClustering.test_clustering_three_ensembles_two_identical` * run time for this CI entry is about 23 minutes, which is solid for ARM; we save a lot of time using experimental upstream wheels in some cases and excluding (source builds of) dependencies where possible until the ARM64 binary wheel ecosystem matures a bit more * MAINT: ARM64 shims * adjust `CAffinityPropagation()` C-level function to use `double` instead of `float` in some strategic locations that allow the `test_clustering_three_ensembles_two_identical()` test to pass on gcc115 ARM64 machine * mark `test_written_remarks_property()` as a known failure on ARM64; it fails in Travis CI on that platform, but not on gcc115 ARM64 machine; that said, this test is already known to be flaky on Windows 32-bit (may depend on character settings on machine?) * MAINT: MR 2956 revisions * reduce optimization level of MDAnalysis builds on ARM64 to avoid problems with `ap.c` causing test failures on that architecture * revert any source changes to `ap.c` --- .travis.yml | 25 +++++++++++++++++++ package/setup.py | 11 ++++++-- .../MDAnalysisTests/formats/test_libdcd.py | 7 ++++-- 3 files changed, 39 insertions(+), 4 deletions(-) diff --git a/.travis.yml b/.travis.yml index bf09b8efadd..4929705f162 100644 --- a/.travis.yml +++ b/.travis.yml @@ -96,6 +96,31 @@ matrix: INSTALL_HOLE="false" CODECOV="true" SETUP_CMD="${PYTEST_FLAGS} --cov=MDAnalysis" + - os: linux + language: python + arch: arm64-graviton2 + python: + - "3.7" + dist: focal + virt: vm + group: edge + before_install: + - python -m pip install cython numpy + # special test SciPy wheel for ARM64: + - python -m pip install https://anaconda.org/multibuild-wheels-staging/scipy/1.6.0.dev0+a240c17/download/scipy-1.6.0.dev0+a240c17-cp37-cp37m-manylinux2014_aarch64.whl + - python -m pip install --no-build-isolation hypothesis matplotlib pytest pytest-cov pytest-xdist tqdm + install: + - cd package + - python setup.py install + - cd ../testsuite + - python setup.py install + - cd .. + script: + - cd testsuite + - python -m pytest ./MDAnalysisTests --disable-pytest-warnings -n 8 -rsx --cov=MDAnalysis + after_success: + - echo "Override this stage for ARM64" + allow_failures: - env: NUMPY_VERSION=dev EVENT_TYPE="cron" diff --git a/package/setup.py b/package/setup.py index ca5967a355f..436798d6898 100755 --- a/package/setup.py +++ b/package/setup.py @@ -261,8 +261,15 @@ def extensions(config): use_cython = config.get('use_cython', default=not is_release) use_openmp = config.get('use_openmp', default=True) - extra_compile_args = ['-std=c99', '-ffast-math', '-O3', '-funroll-loops', - '-fsigned-zeros'] # see #2722 + if platform.machine() == 'aarch64': + # reduce optimization level for ARM64 machines + # because of issues with test failures sourcing to: + # MDAnalysis/analysis/encore/clustering/src/ap.c + extra_compile_args = ['-std=c99', '-ffast-math', '-O1', '-funroll-loops', + '-fsigned-zeros'] + else: + extra_compile_args = ['-std=c99', '-ffast-math', '-O3', '-funroll-loops', + '-fsigned-zeros'] # see #2722 define_macros = [] if config.get('debug_cflags', default=False): extra_compile_args.extend(['-Wall', '-pedantic']) diff --git a/testsuite/MDAnalysisTests/formats/test_libdcd.py b/testsuite/MDAnalysisTests/formats/test_libdcd.py index 85006c9a879..40edbd15296 100644 --- a/testsuite/MDAnalysisTests/formats/test_libdcd.py +++ b/testsuite/MDAnalysisTests/formats/test_libdcd.py @@ -20,6 +20,7 @@ import sys import string import struct +import platform import hypothesis.strategies as strategies from hypothesis import example, given @@ -351,8 +352,10 @@ def write_dcd(in_name, out_name, remarks='testing', header=None): f_out.write(xyz=frame.xyz, box=frame.unitcell) -@pytest.mark.xfail(os.name == 'nt' and sys.maxsize <= 2**32, - reason="occasional fail on 32-bit windows") +@pytest.mark.xfail((os.name == 'nt' + and sys.maxsize <= 2**32) or + platform.machine() == 'aarch64', + reason="occasional fail on 32-bit windows and ARM") @given(remarks=strategies.text( alphabet=string.printable, min_size=0, max_size=239)) # handle the printable ASCII strings From 75efc315aaa118bd5f78aa20c11253f9b785f7bc Mon Sep 17 00:00:00 2001 From: Tyler Reddy Date: Mon, 19 Oct 2020 12:34:59 -0600 Subject: [PATCH 36/47] MAINT: ARM64 CI cleanup (#2997) Fixes issue #1989, completes PR #2956 ## Work done in this PR * Switches CI to using recently released SciPy `1.5.3` with "official" Linux ARM64 wheels over the weekend, instead of the previous "special"/unreleased wheels * Add a `CHANGELOG` entry to reflect preliminary MDAnalysis support for the Linux ARM64 platform (minimal dependencies) --- .travis.yml | 4 +--- package/CHANGELOG | 2 ++ 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.travis.yml b/.travis.yml index 4929705f162..feb2d9f8775 100644 --- a/.travis.yml +++ b/.travis.yml @@ -105,9 +105,7 @@ matrix: virt: vm group: edge before_install: - - python -m pip install cython numpy - # special test SciPy wheel for ARM64: - - python -m pip install https://anaconda.org/multibuild-wheels-staging/scipy/1.6.0.dev0+a240c17/download/scipy-1.6.0.dev0+a240c17-cp37-cp37m-manylinux2014_aarch64.whl + - python -m pip install cython numpy scipy - python -m pip install --no-build-isolation hypothesis matplotlib pytest pytest-cov pytest-xdist tqdm install: - cd package diff --git a/package/CHANGELOG b/package/CHANGELOG index 83f2aab4358..81308c30d99 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -66,6 +66,8 @@ Fixes would create a test artifact (Issue #2979, PR #2981) Enhancements + * Preliminary support for the Linux ARM64 platform with minimal + dependencies (PR #2956) * Refactored analysis.helanal into analysis.helix_analysis (Issue #2452, PR #2622) * Improved MSD code to accept `AtomGroup` and reject `UpdatingAtomGroup` From 6b0cbd6d8057906df2cf7621e926f5c8b113e798 Mon Sep 17 00:00:00 2001 From: Lily Wang <31115101+lilyminium@users.noreply.github.com> Date: Tue, 20 Oct 2020 14:45:29 +1100 Subject: [PATCH 37/47] Re-write URLs in sitemap.xml (#2994) Fixes #2993 Redirect URLs in stable/sitemap.xml and dev/sitemap.xml to correct locations --- maintainer/update_json_stubs_sitemap.py | 89 +++++++++++++++---------- 1 file changed, 55 insertions(+), 34 deletions(-) diff --git a/maintainer/update_json_stubs_sitemap.py b/maintainer/update_json_stubs_sitemap.py index b0c493e5f4e..a4cd9e537bd 100644 --- a/maintainer/update_json_stubs_sitemap.py +++ b/maintainer/update_json_stubs_sitemap.py @@ -100,7 +100,7 @@ def write_redirect(file, version='', outfile=None): latest_version = None for ver in versions[::-1]: - if 'dev' in ver['version']: + if '-dev' in ver['version']: dev_version = ver['version'] break else: @@ -117,10 +117,55 @@ def write_redirect(file, version='', outfile=None): # latest/index.html -> latest release (not dev docs) # stable/ : a copy of the release docs with the highest number (2.0.0 instead of 1.0.0) # dev/ : a copy of the develop docs with the highest number (2.0.0-dev instead of 1.0.1-dev) +# sitemap.xml files are updated by replacing URL strings + +def redirect_sitemap(old_version, new_version): + """Replace paths in copied sitemap.xml with new directory path + + Sitemaps can only contain URLs 'within' that directory structure. + For more, see https://www.sitemaps.org/faq.html#faq_sitemap_location + """ + file = f"{new_version}/sitemap.xml" + old = f"{URL}/{old_version}/" + new = f"{URL}/{new_version}/" + try: + with open(file, "r") as f: + contents = f.read() + except OSError: + raise ValueError(f"{file} not found") + redirected = contents.replace(old, new) + with open(file, "w") as f: + f.write(redirected) + print(f"Redirected URLs in {file} from {old} to {new}") + + +def add_or_update_version(version): + """Add or update the version path to versions.json""" + for ver in versions: + if ver["version"] == version: + ver["url"] = os.path.join(URL, version) + break + else: + versions.append({ + "version": version, + "display": version, + "url": os.path.join(URL, version), + "latest": False + }) + + +def copy_version(old_version, new_version): + """Copy docs from one directory to another with all bells and whistles""" + shutil.copytree(old_version, new_version) + print(f"Copied {old_version} to {new_version}") + redirect_sitemap(old_version, new_version) + add_or_update_version(new_version) + + +# Copy stable/ docs and write redirects from root level docs if latest: - shutil.copytree(VERSION, "stable") - print(f"Copied {VERSION} to stable/") + copy_version(VERSION, "stable") html_files = glob.glob(f'stable/**/*.html', recursive=True) for file in html_files: # below should be true because we only globbed stable/* paths @@ -136,45 +181,21 @@ def write_redirect(file, version='', outfile=None): write_redirect(file, '', outfile) - - +# Separate just in case we update versions.json or muck around manually +# with docs if latest_version: write_redirect('index.html', "stable") write_redirect('index.html', latest_version, 'latest/index.html') - for ver in versions: - if ver["version"] == "stable": - ver["url"] = os.path.join(URL, "stable") - break - else: - versions.append({ - "version": "stable", - "display": "stable", - "url": os.path.join(URL, "stable"), - "latest": False - }) - - -if dev_version: - if dev_version == VERSION: - shutil.copytree(VERSION, "dev") - print(f"Copied {VERSION} to dev/") - - for ver in versions: - if ver["version"] == "dev": - ver["url"] = os.path.join(URL, "dev") - break - else: - versions.append({ - "version": "dev", - "display": "dev", - "url": os.path.join(URL, "dev"), - "latest": False - }) +# Copy dev/ docs +if dev_version and dev_version == VERSION: + copy_version(VERSION, "dev") +# update versions.json online with open("versions.json", 'w') as f: json.dump(versions, f, indent=2) + # ========= WRITE SUPER SITEMAP.XML ========= # make one big sitemap.xml ET.register_namespace('xhtml', "http://www.w3.org/1999/xhtml") From 0aace31e5ab5999e3567ce87c053168ee0d5a2e9 Mon Sep 17 00:00:00 2001 From: Jonathan Barnoud Date: Wed, 21 Oct 2020 16:22:21 +0100 Subject: [PATCH 38/47] Add a reindex argument to the PDBWritter (#2886) * Add a reindex argument to the PDBWritter * Tests for PDB reindex * Remove extra print * Test PDB CONECT with reindex=False * Update CHANGELOG * More precise version change for PDB reindex * Fix long lines * Increase test coverage for #2886 Also silence some warnings for the tests in the PR. * Remove useless branch in PDB.py There was a test in PDBWriter._write_pdb_bonds about writing the bonds for an atomgroup that does not have AG.ids but asking to not reindex. The test was silencing the problem and would lead to the bonds not being written. However, that part of the code would never be reached because writing the atoms would have raised an exception before that method is called. This commit removes this test. Now, if that part of the code is called (which should not happen), an exception is raised when the method tries to access AG.ids. --- package/CHANGELOG | 2 + package/MDAnalysis/coordinates/PDB.py | 58 +++++++++++++--- .../MDAnalysisTests/coordinates/test_pdb.py | 67 +++++++++++++++++++ 3 files changed, 118 insertions(+), 9 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 81308c30d99..67b6f83f71e 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -66,6 +66,8 @@ Fixes would create a test artifact (Issue #2979, PR #2981) Enhancements + * The PDB writer gives more control over how to write the atom ids + (Issue #1072, PR #2886) * Preliminary support for the Linux ARM64 platform with minimal dependencies (PR #2956) * Refactored analysis.helanal into analysis.helix_analysis diff --git a/package/MDAnalysis/coordinates/PDB.py b/package/MDAnalysis/coordinates/PDB.py index 8b90c1bda9e..3dd15e1a380 100644 --- a/package/MDAnalysis/coordinates/PDB.py +++ b/package/MDAnalysis/coordinates/PDB.py @@ -533,6 +533,10 @@ class PDBWriter(base.WriterBase): ChainID now comes from the last character of segid, as stated in the documentation. An indexing issue meant it previously used the first charater (Issue #2224) + .. versionchanged:: 2.0.0 + Add the `redindex` argument. Setting this keyword to ``True`` + (the default) preserves the behavior in earlier versions of MDAnalysis. + """ fmt = { 'ATOM': ( @@ -596,7 +600,7 @@ class PDBWriter(base.WriterBase): def __init__(self, filename, bonds="conect", n_atoms=None, start=0, step=1, remarks="Created by PDBWriter", - convert_units=True, multiframe=None): + convert_units=True, multiframe=None, reindex=True): """Create a new PDBWriter Parameters @@ -624,6 +628,9 @@ def __init__(self, filename, bonds="conect", n_atoms=None, start=0, step=1, ``False``: write a single frame to the file; ``True``: create a multi frame PDB file in which frames are written as MODEL_ ... ENDMDL_ records. If ``None``, then the class default is chosen. [``None``] + reindex: bool (optional) + If ``True`` (default), the atom serial is set to be consecutive + numbers starting at 1. Else, use the atom id. """ # n_atoms = None : dummy keyword argument @@ -637,6 +644,7 @@ def __init__(self, filename, bonds="conect", n_atoms=None, start=0, step=1, self.convert_units = convert_units self._multiframe = self.multiframe if multiframe is None else multiframe self.bonds = bonds + self._reindex = reindex if start < 0: raise ValueError("'Start' must be a positive value") @@ -792,14 +800,35 @@ def _write_pdb_bonds(self): if not self.obj or not hasattr(self.obj.universe, 'bonds'): return - mapping = {index: i for i, index in enumerate(self.obj.atoms.indices)} - bondset = set(itertools.chain(*(a.bonds for a in self.obj.atoms))) + if self._reindex: + index_attribute = 'index' + mapping = { + index: i + for i, index in enumerate(self.obj.atoms.indices, start=1) + } + atoms = np.sort(self.obj.atoms.indices) + else: + index_attribute = 'id' + mapping = {id_: id_ for id_ in self.obj.atoms.ids} + atoms = np.sort(self.obj.atoms.ids) if self.bonds == "conect": # Write out only the bonds that were defined in CONECT records - bonds = ((bond[0].index, bond[1].index) for bond in bondset if not bond.is_guessed) + bonds = ( + ( + getattr(bond[0], index_attribute), + getattr(bond[1], index_attribute), + ) + for bond in bondset if not bond.is_guessed + ) elif self.bonds == "all": - bonds = ((bond[0].index, bond[1].index) for bond in bondset) + bonds = ( + ( + getattr(bond[0], index_attribute), + getattr(bond[1], index_attribute), + ) + for bond in bondset + ) else: raise ValueError("bonds has to be either None, 'conect' or 'all'") @@ -810,8 +839,6 @@ def _write_pdb_bonds(self): con[a2].append(a1) con[a1].append(a2) - atoms = np.sort(self.obj.atoms.indices) - conect = ([mapping[a]] + sorted([mapping[at] for at in con[a]]) for a in atoms if a in con) @@ -1042,9 +1069,22 @@ def get_attr(attrname, default): atomnames = get_attr('names', 'X') record_types = get_attr('record_types', 'ATOM') + # If reindex == False, we use the atom ids for the serial. We do not + # want to use a fallback here. + if not self._reindex: + try: + atom_ids = atoms.ids + except AttributeError: + raise NoDataError( + 'The "id" topology attribute is not set. ' + 'Either set the attribute or use reindex=True.' + ) + else: + atom_ids = np.arange(len(atoms)) + 1 + for i, atom in enumerate(atoms): vals = {} - vals['serial'] = util.ltruncate_int(i + 1, 5) # check for overflow here? + vals['serial'] = util.ltruncate_int(atom_ids[i], 5) # check for overflow here? vals['name'] = self._deduce_PDB_atom_name(atomnames[i], resnames[i]) vals['altLoc'] = altlocs[i][:1] vals['resName'] = resnames[i][:4] @@ -1153,7 +1193,7 @@ def CONECT(self, conect): """Write CONECT_ record. """ - conect = ["{0:5d}".format(entry + 1) for entry in conect] + conect = ["{0:5d}".format(entry) for entry in conect] conect = "".join(conect) self.pdbfile.write(self.fmt['CONECT'].format(conect)) diff --git a/testsuite/MDAnalysisTests/coordinates/test_pdb.py b/testsuite/MDAnalysisTests/coordinates/test_pdb.py index 9cd3fbc5989..3d4b2c9737a 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_pdb.py +++ b/testsuite/MDAnalysisTests/coordinates/test_pdb.py @@ -42,6 +42,8 @@ assert_array_almost_equal, assert_almost_equal) +IGNORE_NO_INFORMATION_WARNING = 'ignore:Found no information for attr:UserWarning' + class TestPDBReader(_SingleFrameReader): __test__ = True @@ -218,6 +220,22 @@ def universe_and_expected_dims(self, request): def outfile(self, tmpdir): return str(tmpdir.mkdir("PDBWriter").join('primitive-pdb-writer' + self.ext)) + @pytest.fixture + def u_no_ids(self): + # The test universe does not have atom ids, but it has everything + # else the PDB writer expects to avoid issuing warnings. + universe = make_Universe( + [ + 'names', 'resids', 'resnames', 'altLocs', + 'segids', 'occupancies', 'tempfactors', + ], + trajectory=True, + ) + universe.add_TopologyAttr('icodes', [' '] * len(universe.residues)) + universe.add_TopologyAttr('record_types', ['ATOM'] * len(universe.atoms)) + universe.dimensions = [10, 10, 10, 90, 90, 90] + return universe + @pytest.fixture def u_no_resnames(self): return make_Universe(['names', 'resids'], trajectory=True) @@ -513,6 +531,55 @@ def test_abnormal_record_type(self, universe5, tmpdir, outfile): with pytest.raises(ValueError, match=expected_msg): u.atoms.write(outfile) + @pytest.mark.filterwarnings(IGNORE_NO_INFORMATION_WARNING) + def test_no_reindex(self, universe, outfile): + """ + When setting the `reindex` keyword to False, the atom are + not reindexed. + """ + universe.atoms.ids = universe.atoms.ids + 23 + universe.atoms.write(outfile, reindex=False) + read_universe = mda.Universe(outfile) + assert np.all(read_universe.atoms.ids == universe.atoms.ids) + + @pytest.mark.filterwarnings(IGNORE_NO_INFORMATION_WARNING) + def test_no_reindex_bonds(self, universe, outfile): + """ + When setting the `reindex` keyword to False, the connect + record match the non-reindexed atoms. + """ + universe.atoms.ids = universe.atoms.ids + 23 + universe.atoms.write(outfile, reindex=False, bonds='all') + with open(outfile) as infile: + for line in infile: + if line.startswith('CONECT'): + assert line.strip() == "CONECT 23 24 25 26 27" + break + else: + raise AssertError('No CONECT record fond in the output.') + + @pytest.mark.filterwarnings(IGNORE_NO_INFORMATION_WARNING) + def test_reindex(self, universe, outfile): + """ + When setting the `reindex` keyword to True, the atom are + reindexed. + """ + universe.atoms.ids = universe.atoms.ids + 23 + universe.atoms.write(outfile, reindex=True) + read_universe = mda.Universe(outfile) + # AG.ids is 1-based, while AG.indices is 0-based, hence the +1 + assert np.all(read_universe.atoms.ids == universe.atoms.indices + 1) + + def test_no_reindex_missing_ids(self, u_no_ids, outfile): + """ + When setting `reindex` to False, if there is no AG.ids, + then an exception is raised. + """ + # Making sure AG.ids is indeed missing + assert not hasattr(u_no_ids.atoms, 'ids') + with pytest.raises(mda.exceptions.NoDataError): + u_no_ids.atoms.write(outfile, reindex=False) + class TestMultiPDBReader(object): @staticmethod From 2912678d7d8a2ea5ff49bf0e73f36b408c907867 Mon Sep 17 00:00:00 2001 From: edisj <> Date: Mon, 15 Mar 2021 17:36:57 -0700 Subject: [PATCH 39/47] H5MDWriter working version - does not write observables group yet --- package/MDAnalysis/coordinates/H5MD.py | 1005 ++++++++++++++++++++---- 1 file changed, 851 insertions(+), 154 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 93025054379..bed7f62114f 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -20,51 +20,772 @@ # MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations. # J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787 # -"""H5MD trajectories --- :mod:`MDAnalysis.coordinates.H5MD` +""" +H5MD trajectories --- :mod:`MDAnalysis.coordinates.H5MD` ======================================================== - The `H5MD`_ trajectory file format is based upon the general, high performance `HDF5`_ file format. HDF5 files are self documenting and can be accessed with the `h5py`_ library. -The HDF5 library (and `H5PY`_) must be installed; otherwise, H5MD files -cannot be read by MDAnalysis. If `H5PY`_ is not installed, a ``RuntimeError`` -is raised. - HDF5 can make use of parallel file system features through the MPI-IO interface of the HDF5 library to improve parallel reads and writes. - - -The `H5MD`_ file format is based upon `HDF5`_, which makes use of parallel -file system features through the MPI-IO interface of the HDF5 library. -The reader currently uses the `H5PY`_ library to access data from an H5MD file. - +The HDF5 library and `h5py`_ must be installed; otherwise, H5MD files +cannot be read by MDAnalysis. If `h5py`_ is not installed, a +:exc:`RuntimeError` is raised. +Units +----- +H5MD files are very flexible and can store data in a wide range of physical +units. The :class:`H5MDReader` will attempt to match the units in order to +convert all data to the standard MDAnalysis units (see +:mod:`MDAnalysis.units`). +Units are read from the attributes of the position, velocity, force, and time +datasets provided by the H5MD file. The unit string is translated from `H5MD +notation`_ to `MDAnalysis notation`_. If MDAnalysis does not recognize the unit +(likely because that unit string is not defined in :mod:`MDAnalysis.units`) +provided, a :exc:`RuntimeError` is raised. If no units are provided, +MDAnalysis stores a value of ``None`` for each unit. If the H5MD file does not +contain units and ``convert_units=True``, MDAnalysis will raise a +:exc`ValueError`. To load a universe from an H5MD file with no units, set +``convert_units=False``. +Example: Loading an H5MD simulation +----------------------------------- +To load an H5MD simulation from an H5MD trajectory data file (using the +:class:`~MDAnalysis.coordinates.H5MD.H5MDReader`), pass the topology +and trajectory files to :class:`~MDAnalysis.core.universe.Universe`:: + import MDAnalysis as mda + u = mda.Universe("topology.tpr", "trajectory.h5md") +It is also possible to pass an open :class:`h5py.File` file stream +into the reader:: + import MDAnalysis as mda + with h5py.File("trajectory.h5md", 'r') as f: + u = mda.Universe("topology.tpr", f) +.. Note:: Directly using a `h5py.File` does not work yet. + See issue `#2884 `_. +Example: Opening an H5MD file in parallel +----------------------------------------- +The parallel features of HDF5 can be accessed through h5py +(see `parallel h5py docs`_ for more detail) by using the `mpi4py`_ Python +package with a Parallel build of HDF5. To load a an H5MD simulation with +parallel HDF5, pass `driver` and `comm` arguments to +:class:`~MDAnalysis.core.universe.Universe`:: + import MDAnalysis as mda + from mpi4py import MPI + u = mda.Universe("topology.tpr", "trajectory.h5md", + driver="mpio", comm=MPI.COMM_WORLD) +.. Note:: + :mod:`h5py` must be built with parallel features enabled on top of a parallel + HDF5 build, and HDF5 and :mod:`mpi4py` must be built with a working MPI + implementation. See instructions below. +Building parallel h5py and HDF5 on Linux +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Building a working parallel HDF5/h5py/mpi4py environment can be +challenging and is often specific to your local computing resources, +e.g., the supercomputer that you're running on typically already has +its preferred MPI installation. As a starting point we provide +instructions that worked in a specific, fairly generic environment. +These instructions successfully built parallel HDF5/h5py +with *OpenMPI 4.0.4*, *HDF5 1.10.6*, *h5py 2.9.0*, and *mpi4py 3.0.3* +on *Ubuntu 16.0.6*. You may have to play around with different combinations of +versions of h5py/HDF5 to get a working parallel build. + 1. `Build MPI from sources`_ + 2. `Build HDF5 from sources`_ with parallel settings enabled: + .. code-block:: bash + ./configure --enable-parallel --enable-shared + make + make install + 3. `Install mpi4py`_, making sure to point `mpicc` to where you've + installed your MPI implemenation: + .. code-block:: bash + env MPICC=/path/to/mpicc pip install mpi4py + 4. `Build h5py from sources`_, making sure to enable mpi and to point + to your parallel build of HDF5: + .. code-block:: bash + export HDF5_PATH=path-to-parallel-hdf5 + python setup.py clean --all + python setup.py configure -r --hdf5-version=X.Y.Z --mpi --hdf5=$HDF5_PATH + export gcc=gcc + CC=mpicc HDF5_DIR=$HDF5_PATH python setup.py build + python setup.py install +If you have questions or want to share how you managed to build +parallel hdf5/h5py/mpi4py please let everyone know on the +`MDAnalysis forums`_. .. _`H5MD`: https://nongnu.org/h5md/index.html .. _`HDF5`: https://www.hdfgroup.org/solutions/hdf5/ .. _`H5PY`: http://docs.h5py.org/ +.. _`parallel h5py docs`: https://docs.h5py.org/en/stable/mpi.html +.. _`mpi4py`: https://mpi4py.readthedocs.io/en/stable/index.html +.. _`Build MPI from sources`: https://mpi4py.readthedocs.io/en/stable/appendix.html#building-mpi-from-sources +.. _`Build HDF5 from sources`: https://support.hdfgroup.org/ftp/HDF5/current/src/unpacked/release_docs/INSTALL_parallel +.. _`Install mpi4py`: https://mpi4py.readthedocs.io/en/stable/install.html#requirements +.. _`Build h5py from sources`: https://docs.h5py.org/en/stable/mpi.html#building-against-parallel-hdf5 .. _`H5MD notation`: https://nongnu.org/h5md/modules/units.html -.. _`MDAnalysis notation`: https://userguide.mdanalysis.org/1.0.0/units.html - - +.. _`MDAnalysis notation`: https://userguide.mdanalysis.org/units.html +.. _`MDAnalysis forums`: https://www.mdanalysis.org/#participating Classes ------- - -.. autoclass:: H5MDWriter +.. autoclass:: Timestep + :members: + .. attribute:: positions + coordinates of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)` + .. attribute:: velocities + velocities of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains velocities + or if the `velocities` = ``True`` keyword has been supplied. + .. attribute:: forces + forces of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains forces + or if the `forces` = ``True`` keyword has been supplied. +.. autoclass:: H5MDReader + :members: + .. automethod:: H5MDReader._reopen +.. autoclass:: H5PYPicklable :members: - """ import numpy as np import MDAnalysis as mda -from MDAnalysis.coordinates import base, core -from MDAnalysis.exceptions import NoDataError +from . import base, core +from ..exceptions import NoDataError try: import h5py except ImportError: HAS_H5PY = False + + # Allow building documentation even if h5py is not installed + import types + + class MockH5pyFile: + pass + h5py = types.ModuleType("h5py") + h5py.File = MockH5pyFile + else: HAS_H5PY = True +class Timestep(base.Timestep): + """H5MD Timestep + """ + order = 'C' + + def _init_unitcell(self): + return np.zeros((3, 3), dtype=np.float32) + + @property + def dimensions(self): + """unitcell dimensions (*A*, *B*, *C*, *alpha*, *beta*, *gamma*) + lengths *A*, *B*, *C* are in the MDAnalysis length unit (Å), and + angles are in degrees. + Setting dimensions will populate the underlying native format + description (triclinic box vectors). If `edges + `_ is a matrix, + the box is of triclinic shape with the edge vectors given by + the rows of the matrix. + """ + if self._unitcell is not None: + return core.triclinic_box(*self._unitcell) + + @dimensions.setter + def dimensions(self, box): + self._unitcell[:] = core.triclinic_vectors(box) + + +class H5MDReader(base.ReaderBase): + r"""Reader for the H5MD format. + See `h5md documentation `_ + for a detailed overview of the H5MD file format. + The reader attempts to convert units in the trajectory file to + the standard MDAnalysis units (:mod:`MDAnalysis.units`) if + `convert_units` is set to ``True``. + Additional data in the *observables* group of the H5MD file are + loaded into the :attr:`Timestep.data` dictionary. + Only 3D-periodic boxes or no periodicity are supported; for no + periodicity, :attr:`Timestep.dimensions` will return ``None``. + Although H5MD can store varying numbers of particles per time step + as produced by, e.g., GCMC simulations, MDAnalysis can currently + only process a fixed number of particles per step. If the number + of particles changes a :exc:`ValueError` is raised. + The :class:`H5MDReader` reads .h5md files with the following + HDF5 hierarchy: + .. code-block:: text + Notation: + (name) is an HDF5 group that the reader recognizes + {name} is an HDF5 group with arbitrary name + [variable] is an HDF5 dataset + is dataset datatype + +-- is an attribute of a group or dataset + H5MD root + \-- (h5md) + +-- version + \-- author + +-- name , author's name + +-- email , optional email address + \-- creator + +-- name , file that created .h5md file + +-- version + \-- (particles) + \-- {group1} + \-- (box) + +-- dimension : , number of spatial dimensions + +-- boundary : , boundary conditions of unit cell + \-- (edges) + \-- [step] , gives frame + \-- [value] , gives box dimensions + +-- unit + \-- (position) + \-- [step] , gives frame + \-- [time] , gives time + +-- unit + \-- [value] , gives numpy arrary of positions + with shape (n_atoms, 3) + +-- unit + \-- (velocity) + \-- [step] , gives frame + \-- [time] , gives time + +-- unit + \-- [value] , gives numpy arrary of velocities + with shape (n_atoms, 3) + +-- unit + \-- (force) + \-- [step] , gives frame + \-- [time] , gives time + +-- unit + \-- [value] , gives numpy arrary of forces + with shape (n_atoms, 3) + +-- unit + \-- (observables) + \-- (lambda) + \-- [step] , gives frame + \-- [time] , gives time + \-- [value] + \-- (step) + \-- [step] , gives frame + \-- [time] , gives time + \-- [value] , gives integration step + .. note:: + The reader does not currently read mass or charge data. + .. note:: + If the `driver` and `comm` arguments were used to open the + hdf5 file (specifically, ``driver="mpio"``) then the :meth:`_reopen` + method does *not* close and open the file like most readers because + the information about the MPI communicator would be lost; instead + it rewinds the trajectory back to the first timestep. + .. versionadded:: 2.0.0 + """ + + format = 'H5MD' + # units is defined as instance-level variable and set from the + # H5MD file in __init__() below + + # This dictionary is used to translate H5MD units to MDAnalysis units. + # (https://nongnu.org/h5md/modules/units.html) + _unit_translation = { + 'time': { + 'ps': 'ps', + 'fs': 'fs', + 'ns': 'ns', + 'second': 's', + 'sec': 's', + 's': 's', + 'AKMA': 'AKMA', + }, + 'length': { + 'Angstrom': 'Angstrom', + 'angstrom': 'Angstrom', + 'A': 'Angstrom', + 'nm': 'nm', + 'pm': 'pm', + 'fm': 'fm', + }, + 'velocity': { + 'Angstrom ps-1': 'Angstrom/ps', + 'A ps-1': 'Angstrom/ps', + 'Angstrom fs-1': 'Angstrom/fs', + 'A fs-1': 'Angstrom/fs', + 'Angstrom AKMA-1': 'Angstrom/AKMA', + 'A AKMA-1': 'Angstrom/AKMA', + 'nm ps-1': 'nm/ps', + 'nm ns-1': 'nm/ns', + 'pm ps-1': 'pm/ps', + 'm s-1': 'm/s' + }, + 'force': { + 'kJ mol-1 Angstrom-1': 'kJ/(mol*Angstrom)', + 'kJ mol-1 nm-1': 'kJ/(mol*nm)', + 'Newton': 'Newton', + 'N': 'N', + 'J m-1': 'J/m', + 'kcal mol-1 Angstrom-1': 'kcal/(mol*Angstrom)', + 'kcal mol-1 A-1': 'kcal/(mol*Angstrom)' + } + } + _Timestep = Timestep + + def __init__(self, filename, + convert_units=True, + driver=None, + comm=None, + read_direct=None, + **kwargs): + """ + Parameters + ---------- + filename : str or :class:`h5py.File` + trajectory filename or open h5py file + convert_units : bool (optional) + convert units to MDAnalysis units + driver : str (optional) + H5PY file driver used to open H5MD file + comm : :class:`MPI.Comm` (optional) + MPI communicator used to open H5MD file + Must be passed with `'mpio'` file driver + **kwargs : dict + General reader arguments. + Raises + ------ + RuntimeError + when `H5PY`_ is not installed + RuntimeError + when a unit is not recognized by MDAnalysis + ValueError + when ``n_atoms`` changes values between timesteps + ValueError + when ``convert_units=True`` but the H5MD file contains no units + ValueError + when dimension of unitcell is not 3 + ValueError + when an MPI communicator object is passed to the reader + but ``driver != 'mpio'`` + NoDataError + when the H5MD file has no 'position', 'velocity', or + 'force' group + """ + + self.read_direct = read_direct + if not HAS_H5PY: + raise RuntimeError("Please install h5py") + super(H5MDReader, self).__init__(filename, **kwargs) + self.filename = filename + self.convert_units = convert_units + + # if comm is provided, driver must be 'mpio' and file will be + # opened with parallel h5py/hdf5 enabled + self._driver = driver + self._comm = comm + if (self._comm is not None) and (self._driver != 'mpio'): + raise ValueError("If MPI communicator object is used to open" + " h5md file, ``driver='mpio'`` must be passed.") + + self.open_trajectory() + if self._particle_group['box'].attrs['dimension'] != 3: + raise ValueError("MDAnalysis only supports 3-dimensional" + " simulation boxes") + + # _has dictionary used for checking whether h5md file has + # 'position', 'velocity', or 'force' groups in the file + self._has = {name: name in self._particle_group for + name in ('position', 'velocity', 'force')} + + # Gets n_atoms from first available group + for name, value in self._has.items(): + if value: + self.n_atoms = self._particle_group[name]['value'].shape[1] + break + else: + raise NoDataError("Provide at least a position, velocity" + " or force group in the h5md file.") + + self.ts = self._Timestep(self.n_atoms, + positions=self.has_positions, + velocities=self.has_velocities, + forces=self.has_forces, + **self._ts_kwargs) + + self.units = {'time': None, + 'length': None, + 'velocity': None, + 'force': None} + self._set_translated_units() # fills units dictionary + self._read_next_timestep() + + def _set_translated_units(self): + """converts units from H5MD to MDAnalysis notation + and fills units dictionary""" + + # need this dictionary to associate 'position': 'length' + _group_unit_dict = {'time': 'time', + 'position': 'length', + 'velocity': 'velocity', + 'force': 'force' + } + + for group, unit in _group_unit_dict.items(): + self._translate_h5md_units(group, unit) + self._check_units(group, unit) + + def _translate_h5md_units(self, group, unit): + """stores the translated unit string into the units dictionary""" + + errmsg = "{} unit '{}' is not recognized by H5MDReader. Please raise" + " an issue in https://github.com/MDAnalysis/mdanalysis/issues" + + # doing time unit separately because time has to fish for + # first available parent group - either position, velocity, or force + if unit == 'time': + for name, value in self._has.items(): + if value: + if 'unit' in self._particle_group[name]['time'].attrs: + try: + self.units['time'] = self._unit_translation[ + 'time'][self._particle_group[name][ + 'time'].attrs['unit']] + break + except KeyError: + raise RuntimeError(errmsg.format( + unit, self._particle_group[ + name]['time'].attrs['unit']) + ) from None + + else: + if self._has[group]: + if 'unit' in self._particle_group[group]['value'].attrs: + try: + self.units[unit] = self._unit_translation[unit][ + self._particle_group[group]['value'].attrs['unit']] + except KeyError: + raise RuntimeError(errmsg.format( + unit, self._particle_group[group][ + 'value'].attrs['unit']) + ) from None + + # if position group is not provided, can still get 'length' unit + # from unitcell box + if (not self._has['position']) and ('edges' in self._particle_group['box']): + if 'unit' in self._particle_group['box/edges/value'].attrs: + try: + self.units['length'] = self._unit_translation[ + 'length'][self._particle_group[ + 'box/edges/value' + ].attrs['unit']] + except KeyError: + raise RuntimeError(errmsg.format(unit, + self._particle_group[ + 'box/edges/value'].attrs[ + 'unit'])) from None + + def _check_units(self, group, unit): + """Raises error if no units are provided from H5MD file + and convert_units=True""" + + if not self.convert_units: + return + + errmsg = "H5MD file must have readable units if ``convert_units`` is" + " set to ``True``. MDAnalysis sets ``convert_units=True`` by default." + " Set ``convert_units=False`` to load Universe without units." + + if unit == 'time': + if self.units['time'] is None: + raise ValueError(errmsg) + + else: + if self._has[group]: + if self.units[unit] is None: + raise ValueError(errmsg) + + @staticmethod + def _format_hint(thing): + """Can this Reader read *thing*""" + # nb, filename strings can still get passed through if + # format='H5MD' is used + return HAS_H5PY and isinstance(thing, h5py.File) + + def open_trajectory(self): + """opens the trajectory file using h5py library""" + self._frame = -1 + if isinstance(self.filename, h5py.File): + self._file = self.filename + self._driver = self._file.driver + else: + if self._comm is not None: + # can only pass comm argument to h5py.File if driver='mpio' + assert self._driver == 'mpio' + self._file = H5PYPicklable(name=self.filename, # pragma: no cover + mode='r', + driver=self._driver, + comm=self._comm) + elif self._driver is not None: + self._file = H5PYPicklable(name=self.filename, mode='r', + driver=self._driver) + else: + self._file = H5PYPicklable(name=self.filename, mode='r') + # pulls first key out of 'particles' + # allows for arbitrary name of group1 in 'particles' + self._particle_group = self._file['particles'][ + list(self._file['particles'])[0]] + + @property + def n_frames(self): + """number of frames in trajectory""" + for name, value in self._has.items(): + if value: + return self._particle_group[name]['value'].shape[0] + + def _read_frame(self, frame): + """reads data from h5md file and copies to current timestep""" + try: + for name, value in self._has.items(): + if value: + _ = self._particle_group[name]['step'][frame] + break + else: + raise NoDataError("Provide at least a position, velocity" + " or force group in the h5md file.") + except (ValueError, IndexError): + raise IOError from None + + self._frame = frame + ts = self.ts + particle_group = self._particle_group + ts.frame = frame + + # fills data dictionary from 'observables' group + # Note: dt is not read into data as it is not decided whether + # Timestep should have a dt attribute (see Issue #2825) + self._copy_to_data() + + # Sets frame box dimensions + # Note: H5MD files must contain 'box' group in each 'particles' group + if 'edges' in particle_group['box'] and ts._unitcell is not None: + ts._unitcell[:] = particle_group['box/edges/value'][frame, :] + else: + # sets ts.dimensions = None + ts._unitcell = None + + # set the timestep positions, velocities, and forces with + # current frame dataset + if self.read_direct is True: + if self._has['position']: + self._particle_group['position/value'].read_direct(ts.positions, source_sel=np.s_[frame, :]) + if self._has['velocity']: + self._particle_group['velocity/value'].read_direct(ts.velocities, source_sel=np.s_[frame, :]) + if self._has['force']: + self._particle_group['force/value'].read_direct(ts.forces, source_sel=np.s_[frame, :]) + + else: + if self._has['position']: + ts.positions = self._get_frame_dataset('position') + if self._has['velocity']: + ts.velocities = self._get_frame_dataset('velocity') + if self._has['force']: + ts.forces = self._get_frame_dataset('force') + + + + + if self.convert_units: + self._convert_units() + + return ts + + def _copy_to_data(self): + """assigns values to keys in data dictionary""" + + if 'observables' in self._file: + for key in self._file['observables'].keys(): + self.ts.data[key] = self._file['observables'][key][ + 'value'][self._frame] + + # pulls 'time' out of first available parent group + for name, value in self._has.items(): + if value: + if 'time' in self._particle_group[name]: + self.ts.data['time'] = self._particle_group[name][ + 'time'][self._frame] + break + + def _get_frame_dataset(self, dataset): + """retrieves dataset array at current frame""" + + frame_dataset = self._particle_group[ + dataset]['value'][self._frame, :] + n_atoms_now = frame_dataset.shape[0] + if n_atoms_now != self.n_atoms: + raise ValueError("Frame {} has {} atoms but the initial frame" + " has {} atoms. MDAnalysis is unable to deal" + " with variable topology!" + "".format(self._frame, + n_atoms_now, + self.n_atoms)) + return frame_dataset + + def _convert_units(self): + """converts time, position, velocity, and force values if they + are not given in MDAnalysis standard units + See https://userguide.mdanalysis.org/1.0.0/units.html + """ + + self.ts.time = self.convert_time_from_native(self.ts.time) + + if 'edges' in self._particle_group['box']: + self.convert_pos_from_native(self.ts.dimensions[:3]) + + if self._has['position']: + self.convert_pos_from_native(self.ts.positions) + + if self._has['velocity']: + self.convert_velocities_from_native(self.ts.velocities) + + if self._has['force']: + self.convert_forces_from_native(self.ts.forces) + + def _read_next_timestep(self): + """read next frame in trajectory""" + return self._read_frame(self._frame + 1) + + def close(self): + """close reader""" + self._file.close() + + def _reopen(self): + """reopen trajectory + Note + ---- + If the `driver` and `comm` arguments were used to open the + hdf5 file (specifically, ``driver="mpio"``) then this method + does *not* close and open the file like most readers because + the information about the MPI communicator would be lost; instead + it rewinds the trajectory back to the first timstep. + """ + if self._driver == "mpio": # pragma: no cover + self._read_frame(-1) + return + + self.close() + self.open_trajectory() + + @property + def has_positions(self): + """``True`` if 'position' group is in trajectory.""" + return self._has['position'] + + @has_positions.setter + def has_positions(self, value: bool): + self._has['position'] = value + + @property + def has_velocities(self): + """``True`` if 'velocity' group is in trajectory.""" + return self._has['velocity'] + + @has_velocities.setter + def has_velocities(self, value: bool): + self._has['velocity'] = value + + @property + def has_forces(self): + """``True`` if 'force' group is in trajectory.""" + return self._has['force'] + + @has_forces.setter + def has_forces(self, value: bool): + self._has['force'] = value + + def __getstate__(self): + state = self.__dict__.copy() + del state['_particle_group'] + return state + + def __setstate__(self, state): + self.__dict__ = state + self._particle_group = self._file['particles'][ + list(self._file['particles'])[0]] + self[self.ts.frame] + + + def Writer(self, filename, **kwargs): + """Returns a H5MDWriter for `filename` with the same parameters as this H5MD. + + All values can be changed through keyword arguments. + + Parameters + ---------- + filename : str + filename of the output H5MD trajectory + n_atoms : int (optional) + number of atoms + + Returns + ------- + :class:`H5MDWriter` + """ + n_atoms = kwargs.pop('n_atoms', self.n_atoms) + #n_frames = kwargs.pop('n_frames', self.n_frames) + + return H5MDWriter(filename, n_atoms, n_frames, **kwargs) + +class H5PYPicklable(h5py.File): + """H5PY file object (read-only) that can be pickled. + This class provides a file-like object (as returned by + :class:`h5py.File`) that, + unlike standard Python file objects, + can be pickled. Only read mode is supported. + When the file is pickled, filename, mode, driver, and comm of + :class:`h5py.File` in the file are saved. On unpickling, the file + is opened by filename, mode, driver. This means that for a successful + unpickle, the original file still has to be accessible with its filename. + Parameters + ---------- + filename : str or file-like + a filename given a text or byte string. + driver : str (optional) + H5PY file driver used to open H5MD file + Example + ------- + :: + f = H5PYPicklable('filename', 'r') + print(f['particles/trajectory/position/value'][0]) + f.close() + can also be used as context manager:: + with H5PYPicklable('filename', 'r'): + print(f['particles/trajectory/position/value'][0]) + Note + ---- + Pickling of an `h5py.File` opened with `driver="mpio"` and an MPI + communicator is currently not supported + See Also + --------- + :class:`MDAnalysis.lib.picklable_file_io.FileIOPicklable` + :class:`MDAnalysis.lib.picklable_file_io.BufferIOPicklable` + :class:`MDAnalysis.lib.picklable_file_io.TextIOPicklable` + :class:`MDAnalysis.lib.picklable_file_io.GzipPicklable` + :class:`MDAnalysis.lib.picklable_file_io.BZ2Picklable` + .. versionadded:: 2.0.0 + """ + + def __getstate__(self): + driver = self.driver + # Current issues: Need a way to retrieve MPI communicator object + # from self and pickle MPI.Comm object. Parallel driver is excluded + # from test because h5py calls for an MPI configuration when driver is + # 'mpio', so this will need to be patched in the test function. + if driver == 'mpio': # pragma: no cover + raise TypeError("Parallel pickling of `h5py.File` with" # pragma: no cover + " 'mpio' driver is currently not supported.") + + return {'name': self.filename, + 'mode': self.mode, + 'driver': driver} + + def __setstate__(self, state): + self.__init__(name=state['name'], + mode=state['mode'], + driver=state['driver']) + + def __getnewargs__(self): + """Override the h5py getnewargs to skip its error message""" + return () + class H5MDWriter(base.WriterBase): """Writer for the H5MD format. @@ -102,7 +823,7 @@ class H5MDWriter(base.WriterBase): format = 'H5MD' multiframe = True - _unit_translation = { + _unit_translation_dict = { 'time': { 'ps': 'ps', 'fs': 'fs', @@ -146,6 +867,9 @@ class H5MDWriter(base.WriterBase): def __init__(self, filename, n_atoms, + n_frames, + driver=None, + comm=None, convert_units=True, units=None, **kwargs): @@ -156,21 +880,32 @@ def __init__(self, trajectory filename or open h5py file n_atoms : int number of atoms in trajectory + n_frames: int + number of frames in trajectory convert_units : bool (optional) - convert units to MDAnalysis units + convert units from MDAnalysis to desired units **kwargs : dict """ + self.filename = filename if n_atoms == 0: raise ValueError("H5MDWriter: no atoms in output trajectory") + self._driver = driver + self._comm = comm self.n_atoms = n_atoms + self.n_frames = n_frames + self.units = None self.convert_units = convert_units - self.h5mdfile = None + self.h5md_file = None self.has_positions = kwargs.get('positions', False) self.has_velocities = kwargs.get('velocities', False) self.has_forces = kwargs.get('forces', False) + self._has = {'position': self.has_positions, + 'velocity': self.has_velocities, + 'force': self.has_forces} + self.chunks = kwargs.get('chunks', None) # Pull out various keywords to store in 'h5md' group self.author = kwargs.pop('author', 'N/A') @@ -178,43 +913,6 @@ def __init__(self, self.creator = kwargs.pop('creator', 'MDAnalysis') self.creator_version = kwargs.pop('creator_version', mda.__version__) - self.units = units - - def _init_h5md(self, periodic=True): - """Initializes H5MD trajectory. - - The `H5MD`_ file is opened using the `H5PY`_ library. """ - - h5md_file = h5py.File(self.filename, 'w') - h5md_group = h5md_file.create_group('h5md') - h5md_group.attrs['version'] = np.array([1,1]) - author_group = h5md_file.create_group('h5md/author') - author_group.attrs['name'] = self.author - if self.author_email is not None: - author_group.attrs['email'] = self.author_email - creator_group = h5md_file.create_group('h5md/creator') - creator_group.attrs['name'] = self.creator - creator_group.attrs['version'] = self.creator_version - - self.h5mdfile = h5md_file - self._trajectory_group = h5mdfile.require_group('particles').require_group('trajectory') - - def is_periodic(self, ts): - """Test if timestep ``ts`` contains a periodic box. - - Parameters - ---------- - ts : :class:`Timestep` - :class:`Timestep` instance containing coordinates to - be written to trajectory file - - Returns - ------- - bool - Return ``True`` if `ts` contains a valid simulation box - """ - return np.all(ts.dimensions > 0) - def _write_next_frame(self, ag): """Write information associated with ``ag`` at current frame into trajectory @@ -229,10 +927,12 @@ def _write_next_frame(self, ag): try: # Atomgroup? ts = ag.ts + self.units = ag.universe.trajectory.units except AttributeError: try: # Universe? ts = ag.trajectory.ts + self.units = ag.trajectory.units except AttributeError: errmsg = "Input obj is neither an AtomGroup or Universe" raise TypeError(errmsg) from None @@ -243,81 +943,85 @@ def _write_next_frame(self, ag): # Opens H5MD file to write with H5PY library and initializes # 'h5md' group and checks if unitcell is periodic - if self.h5mdfile is None: - self._init_h5md(periodic = self.is_periodic(ts)) - - trajectory = self._trajectory_group # conventient assignment - - # Checks to see if writer given boolean arguments for position, - # velocity, and force, then instantiates H5MD dataset with - # _create_element() method. Also adds translated units to each group. - # Box dimensions are created at first available boolean - if self.has_positions: - self.position = self._create_element(parent_group=trajectory, - name='position', - data=ts.positions, - dataset_type='time') - trajectory['position'].attrs['units'] = self._unit_translation['length'][self.units['length']] - self.box = self._create_box(dimension=3, - boundary=['periodic', - 'periodic', - 'periodic'], - data=ts.triclinic_dimensions, - dataset_type='time', - step_from=self.position) - - if self.has_velocities: - if self.has_positions: - self.velocity = self._create_element(parent_group=trajectory, - name='velocity', - data=ts.velocities, - step_from=self.position, - dataset_type='time') - trajectory['velocity'].attrs['units'] = self._unit_translation['velocity'][self.units['velocity']] - else: - self.velocity = self._create_element(parent_group=trajectory, - name='velocity', - data=ts.velocities, - dataset_type='time') - trajectory['velocity'].attrs['units'] = self._unit_translation['velocity'][self.units['velocity']] - self.box = self._create_box(dimension=3, - boundary=['periodic', - 'periodic', - 'periodic'], - data=ts.triclinic_dimensions, - step_from=self.velocity) - - if self.has_forces: - if self.has_positions: - self.force = self._create_element(parent_group=trajectory, - name='force', - data=ts.forces, - step_from=self.position, - dataset_type='time') - trajectory['force'].attrs['units'] = self._unit_translation['force'][self.units['force']] - elif self.has_velocities: - self.force = self._create_element(parent_group=trajectory, - name='force', - data=ts.forces, - step_from=self.velocity, - dataset_type='time') - trajectory['force'].attrs['units'] = self._unit_translation['force'][self.units['force']] - else: - self.force = self._create_element(parent_group=trajectory, - name='force', - data=ts.forces, - dataset_type='time') - trajectory['force'].attrs['units'] = self._unit_translation['force'][self.units['force']] - self.box = self._create_box(dimension=3, - boundary=['periodic', - 'periodic', - 'periodic'], - data=ts.triclinic_dimensions, - step_from=self.force) - + if self.h5md_file is None: + self._init_h5md(ts) return self._write_next_timestep(ts) + def is_periodic(self, ts): + """Test if timestep ``ts`` contains a periodic box. + + Parameters + ---------- + ts : :class:`Timestep` + :class:`Timestep` instance containing coordinates to + be written to trajectory file + + Returns + ------- + bool + Return ``True`` if `ts` contains a valid simulation box + """ + return np.all(ts.dimensions > 0) + + def _init_h5md(self, ts): + """Initializes H5MD trajectory. + + The `H5MD`_ file is opened using the `H5PY`_ library. """ + + if self._comm is not None: + h5md_file = h5py.File(self.filename, 'w', + driver=self._driver, + comm=self._comm) + else: + h5md_file = h5py.File(self.filename, 'w') + self.h5md_file = h5md_file + + # fill in H5MD file metadata + h5md_group = h5md_file.create_group('h5md') + h5md_group.attrs['version'] = np.array([1,1]) + author_group = h5md_file.create_group('h5md/author') + author_group.attrs['name'] = self.author + if self.author_email is not None: + author_group.attrs['email'] = self.author_email + creator_group = h5md_file.create_group('h5md/creator') + creator_group.attrs['name'] = self.creator + creator_group.attrs['version'] = self.creator_version + + h5md_file.require_group('particles').require_group('trajectory') + trajectory = self.h5md_file['particles/trajectory'] + trajectory.create_group('box').create_group('edges') + trajectory['box'].attrs['dimension'] = 3 + if self.is_periodic(ts): + trajectory.create_dataset('box/edges/value', shape=(self.n_frames, 3, 3), dtype=np.float32) + trajectory.create_dataset('box/edges/step', shape=(self.n_frames), dtype=np.int32) + trajectory.create_dataset('box/edges/time', shape=(self.n_frames), dtype=np.float32) + trajectory['box'].attrs['boundary'] = ['periodic', 'periodic', 'periodic'] + else: + trajectory['box'].attrs['boundary'] = [None, None, None] + + for name, value in self._has.items(): + if value: + self._create_dataset(name) + + def _create_dataset(self, group): + """ """ + + # need this dictionary to associate 'position': 'length' + _group_unit_dict = {'position': 'length', + 'velocity': 'velocity', + 'force': 'force'} + + trajectory = self.h5md_file['particles/trajectory'] + + trajectory.create_group(group) + trajectory.create_dataset(f'{group}/value', shape=(self.n_frames, self.n_atoms, 3), dtype=np.float32, chunks=self.chunks) + trajectory.create_dataset(f'{group}/step', shape=(self.n_frames), dtype=np.int32) + trajectory.create_dataset(f'{group}/time', shape=(self.n_frames), dtype=np.float32) + if self.units is not None: + trajectory[f'{group}/value'].attrs['unit'] = self._unit_translation_dict[_group_unit_dict[group]][self.units[_group_unit_dict[group]]] + trajectory[f'{group}/time'].attrs['unit'] = self._unit_translation_dict['time'][self.units['time']] + def _write_next_timestep(self, ts): """Write coordinates and unitcell information to H5MD file. @@ -327,25 +1031,18 @@ def _write_next_timestep(self, ts): """ - if self.convert_units: - self.convert_pos_to_native(ts.positions) - self.convert_pos_to_native(ts.triclinic_dimensions) - self.convert_velocities_to_native(ts.velocities) - self.convert_forces_to_native(ts.forces) - ts.time = self.convert_time_to_native(ts.time) - - if self.has_positions: - self.position.append(value=ts.positions, - step=ts.frame, - time=ts.time) - if self.has_velocities: - self.velocity.append(value=ts.velocities, - step=ts.frame, - time=ts.time) - if self.has_forces: - self.force.append(value=ts.forces, - step=ts.frame, - time=time) - self.box.edges.append(value=ts.triclinic_dimensions, - step=ts.frame, - time=ts.time) + file = self.h5md_file + + _group_ts_dict = {'position': ts._pos, + 'velocity': ts._velocities, + 'force': ts._forces} + + for name, value in self._has.items(): + if value: + file[f'particles/trajectory/{name}/value'][ts.frame] = _group_ts_dict[name] + file[f'particles/trajectory/{name}/step'][ts.frame] = ts.data['step'] + file[f'particles/trajectory/{name}/time'][ts.frame] = ts.time + + file['particles/trajectory/box/edges/value'][ts.frame] = ts._unitcell + file['particles/trajectory/box/edges/step'][ts.frame] = ts.data['step'] + file['particles/trajectory/box/edges/time'][ts.frame] = ts.time From 29e7ef19b9ddf9fe9cfc6e621887685a044bf740 Mon Sep 17 00:00:00 2001 From: Edis Date: Fri, 24 Jul 2020 15:03:02 -0700 Subject: [PATCH 40/47] preliminary commit, copying commits from h5mdreader PR --- package/MDAnalysis/coordinates/H5MD.py | 263 +++++++++++++++++++++++++ 1 file changed, 263 insertions(+) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index d77a06c1a38..34c4e774bb9 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -826,3 +826,266 @@ def __setstate__(self, state): def __getnewargs__(self): """Override the h5py getnewargs to skip its error message""" return () + + +class H5MDWriter(base.WriterBase): + """Writer for the H5MD format. + + Classes + ------- + + .. autoclass:: Timestep + :members: + + .. attribute:: positions + + coordinates of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains positions + or if the ``positions = True`` keyword has been supplied. + + .. attribute:: velocities + + velocities of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains velocities + or if the ``velocities = True`` keyword has been supplied. + + .. attribute:: forces + + forces of the atoms as a :class:`numpy.ndarray` of shape + `(n_atoms, 3)`; only available if the trajectory contains forces + or if the ``forces = True`` keyword has been supplied. + + + .. autoclass:: H5MDReader + :members: + + .. versionadded:: 2.0.0 + + """ + + format = 'H5MD' + multiframe = True + _unit_translation_dict = { + 'time': { + 'ps': 'ps', + 'fs': 'fs', + 'ns': 'ns', + 'second': 's', + 'sec': 's', + 's': 's', + 'AKMA': 'AKMA', + }, + 'length': { + 'Angstrom': 'Angstrom', + 'angstrom': 'Angstrom', + 'A': 'Angstrom', + 'nm': 'nm', + 'pm': 'pm', + 'fm': 'fm', + }, + 'velocity': { + 'Angstrom/ps': 'Angstrom ps-1', + 'A/ps': 'Angstrom ps-1', + 'Angstrom/fs': 'Angstrom fs-1', + 'A/fs': 'Angstrom fs-1', + 'Angstrom/AKMA': 'Angstrom AKMA-1', + 'A/AKMA': 'Angstrom AKMA-1', + 'nm/ps': 'nm ps-1', + 'nm/ns': 'nm ns-1', + 'pm/ps': 'pm ps-1', + 'm/s': 'm s-1' + }, + 'force': { + 'kJ/(mol*Angstrom)': 'kJ mol-1 Angstrom-1', + 'kJ/(mol*nm)': 'kJ mol-1 nm-1', + 'Newton': 'Newton', + 'N': 'N', + 'J/m': 'J m-1', + 'kcal/(mol*Angstrom)': 'kcal mol-1 Angstrom-1', + 'kcal/(mol*A)': 'kcal mol-1 Angstrom-1' + } + } + + def __init__(self, + filename, + n_atoms, + n_frames, + driver=None, + comm=None, + convert_units=True, + units=None, + **kwargs): + """ + Parameters + ---------- + filename : str or :class:`h5py.File` + trajectory filename or open h5py file + n_atoms : int + number of atoms in trajectory + n_frames: int + number of frames in trajectory + convert_units : bool (optional) + convert units from MDAnalysis to desired units + **kwargs : dict + + """ + + self.filename = filename + if n_atoms == 0: + raise ValueError("H5MDWriter: no atoms in output trajectory") + self._driver = driver + self._comm = comm + self.n_atoms = n_atoms + self.n_frames = n_frames + self.units = None + self.convert_units = convert_units + + self.h5md_file = None + self.has_positions = kwargs.get('positions', False) + self.has_velocities = kwargs.get('velocities', False) + self.has_forces = kwargs.get('forces', False) + self._has = {'position': self.has_positions, + 'velocity': self.has_velocities, + 'force': self.has_forces} + self.chunks = kwargs.get('chunks', None) + + # Pull out various keywords to store in 'h5md' group + self.author = kwargs.pop('author', 'N/A') + self.author_email = kwargs.pop('author_email', None) + self.creator = kwargs.pop('creator', 'MDAnalysis') + self.creator_version = kwargs.pop('creator_version', mda.__version__) + + def _write_next_frame(self, ag): + """Write information associated with ``ag`` at current frame + into trajectory + + Parameters + ---------- + ag : AtomGroup or Universe + + .. versionadded:: 2.0.0 + + """ + try: + # Atomgroup? + ts = ag.ts + self.units = ag.universe.trajectory.units + except AttributeError: + try: + # Universe? + ts = ag.trajectory.ts + self.units = ag.trajectory.units + except AttributeError: + errmsg = "Input obj is neither an AtomGroup or Universe" + raise TypeError(errmsg) from None + + if ts.n_atoms != self.n_atoms: + raise IOError("H5MDWriter: Timestep does not have" + " the correct number of atoms") + + # Opens H5MD file to write with H5PY library and initializes + # 'h5md' group and checks if unitcell is periodic + if self.h5md_file is None: + self._init_h5md(ts) + + return self._write_next_timestep(ts) + + def is_periodic(self, ts): + """Test if timestep ``ts`` contains a periodic box. + + Parameters + ---------- + ts : :class:`Timestep` + :class:`Timestep` instance containing coordinates to + be written to trajectory file + + Returns + ------- + bool + Return ``True`` if `ts` contains a valid simulation box + """ + return np.all(ts.dimensions > 0) + + def _init_h5md(self, ts): + """Initializes H5MD trajectory. + + The `H5MD`_ file is opened using the `H5PY`_ library. """ + + if self._comm is not None: + h5md_file = h5py.File(self.filename, 'w', + driver=self._driver, + comm=self._comm) + else: + h5md_file = h5py.File(self.filename, 'w') + self.h5md_file = h5md_file + + # fill in H5MD file metadata + h5md_group = h5md_file.create_group('h5md') + h5md_group.attrs['version'] = np.array([1,1]) + author_group = h5md_file.create_group('h5md/author') + author_group.attrs['name'] = self.author + if self.author_email is not None: + author_group.attrs['email'] = self.author_email + creator_group = h5md_file.create_group('h5md/creator') + creator_group.attrs['name'] = self.creator + creator_group.attrs['version'] = self.creator_version + + h5md_file.require_group('particles').require_group('trajectory') + trajectory = self.h5md_file['particles/trajectory'] + trajectory.create_group('box').create_group('edges') + trajectory['box'].attrs['dimension'] = 3 + if self.is_periodic(ts): + trajectory.create_dataset('box/edges/value', shape=(self.n_frames, 3, 3), dtype=np.float32) + trajectory.create_dataset('box/edges/step', shape=(self.n_frames), dtype=np.int32) + trajectory.create_dataset('box/edges/time', shape=(self.n_frames), dtype=np.float32) + trajectory['box'].attrs['boundary'] = ['periodic', 'periodic', 'periodic'] + else: + trajectory['box'].attrs['boundary'] = [None, None, None] + + for name, value in self._has.items(): + if value: + self._create_dataset(name) + + def _create_dataset(self, group): + """ """ + + # need this dictionary to associate 'position': 'length' + _group_unit_dict = {'position': 'length', + 'velocity': 'velocity', + 'force': 'force'} + + trajectory = self.h5md_file['particles/trajectory'] + + trajectory.create_group(group) + trajectory.create_dataset(f'{group}/value', shape=(self.n_frames, self.n_atoms, 3), dtype=np.float32, chunks=self.chunks) + trajectory.create_dataset(f'{group}/step', shape=(self.n_frames), dtype=np.int32) + trajectory.create_dataset(f'{group}/time', shape=(self.n_frames), dtype=np.float32) + if self.units is not None: + trajectory[f'{group}/value'].attrs['unit'] = self._unit_translation_dict[_group_unit_dict[group]][self.units[_group_unit_dict[group]]] + trajectory[f'{group}/time'].attrs['unit'] = self._unit_translation_dict['time'][self.units['time']] + + def _write_next_timestep(self, ts): + """Write coordinates and unitcell information to H5MD file. + + Do not call this method directly; instead use + :meth:`write` because some essential setup is done + there before writing the first frame. + + """ + + file = self.h5md_file + + _group_ts_dict = {'position': ts._pos, + 'velocity': ts._velocities, + 'force': ts._forces} + + for name, value in self._has.items(): + if value: + file[f'particles/trajectory/{name}/value'][ts.frame] = _group_ts_dict[name] + file[f'particles/trajectory/{name}/step'][ts.frame] = ts.data['step'] + file[f'particles/trajectory/{name}/time'][ts.frame] = ts.time + + file['particles/trajectory/box/edges/value'][ts.frame] = ts._unitcell + file['particles/trajectory/box/edges/step'][ts.frame] = ts.data['step'] + file['particles/trajectory/box/edges/time'][ts.frame] = ts.time + From 23c7e7a9ffba225f09b1b14ea69841dfa8406cf1 Mon Sep 17 00:00:00 2001 From: Edis Date: Fri, 24 Jul 2020 15:04:59 -0700 Subject: [PATCH 41/47] removed pyh5md code --- package/MDAnalysis/coordinates/H5MD.py | 1 - 1 file changed, 1 deletion(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 34c4e774bb9..23de2ec66e8 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -1088,4 +1088,3 @@ def _write_next_timestep(self, ts): file['particles/trajectory/box/edges/value'][ts.frame] = ts._unitcell file['particles/trajectory/box/edges/step'][ts.frame] = ts.data['step'] file['particles/trajectory/box/edges/time'][ts.frame] = ts.time - From dcf09c9290b22aa6310f53758fb6b3b3b76b02b5 Mon Sep 17 00:00:00 2001 From: Edis Date: Tue, 28 Jul 2020 01:42:51 -0700 Subject: [PATCH 42/47] added pyh5md LICENSE info, other small adjustments --- LICENSE | 42 ++++++++++++++++++++++++++ azure-pipelines.yml | 1 + package/MDAnalysis/coordinates/H5MD.py | 40 ++++++++++++++++++++++++ testsuite/MDAnalysisTests/datafiles.py | 1 + 4 files changed, 84 insertions(+) diff --git a/LICENSE b/LICENSE index 8437675a953..07f85a0db95 100644 --- a/LICENSE +++ b/LICENSE @@ -582,3 +582,45 @@ are distributed under the same license as the 'Atom' logo. ========================================================================== +pyh5md is released under the following 'BSD 3-clause' licence: + +----------------------------------------------------------------------------- +pyh5md + + Author of Original Implementation: + Pierre de Buyl + Institute for Theoretical Physics + KU Leuven University + Celestijnenlaan 200d - box 2415 + 3001 Leuven + + pierre.debuyl@kuleuven.be + + Copyright (c) 2012-2017, Pierre de Buyl and contributors + All rights reserved. + + Redistribution and use in source and binary forms, with or without modification, are permitted + provided that the following conditions are met: + + * Redistributions of source code must retain the above copyright notice, this list of + conditions and the following disclaimer. + * Redistributions in binary form must reproduce the above copyright notice, this list + of conditions and the following disclaimer in the documentation and/or other materials + provided with the distribution. + * Neither the name of the nor the names of its contributors may be used to + endorse or promote products derived from this software without specific prior written + permission. + + THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS + "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT + LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A + PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT + HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, + SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT + LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, + DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY + THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT + (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE + OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. + +========================================================================== \ No newline at end of file diff --git a/azure-pipelines.yml b/azure-pipelines.yml index 0560cc04718..ee5a99061d1 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -54,6 +54,7 @@ jobs: pytest-xdist scikit-learn scipy + tqdm h5py tqdm displayName: 'Install dependencies' diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 23de2ec66e8..89569a0244b 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -955,6 +955,46 @@ def __init__(self, self.creator = kwargs.pop('creator', 'MDAnalysis') self.creator_version = kwargs.pop('creator_version', mda.__version__) +<<<<<<< HEAD +======= + self.units = units + + def _init_h5md(self, periodic=True): + """Initializes H5MD trajectory. + + The `H5MD`_ file is opened using the `H5PY`_ library. """ + + h5md_file = h5py.File(self.filename, 'w') + h5md_group = h5md_file.create_group('h5md') + h5md_group.attrs['version'] = np.array([1,1]) + author_group = h5md_file.create_group('h5md/author') + author_group.attrs['name'] = self.author + if self.author_email is not None: + author_group.attrs['email'] = self.author_email + creator_group = h5md_file.create_group('h5md/creator') + creator_group.attrs['name'] = self.creator + creator_group.attrs['version'] = self.creator_version + + self.h5mdfile = h5md_file + self._trajectory_group = h5mdfile.require_group('particles').require_group('trajectory') + + def is_periodic(self, ts): + """Test if timestep ``ts`` contains a periodic box. + + Parameters + ---------- + ts : :class:`Timestep` + :class:`Timestep` instance containing coordinates to + be written to trajectory file + + Returns + ------- + bool + Return ``True`` if `ts` contains a valid simulation box + """ + return np.all(ts.dimensions > 0) + +>>>>>>> added pyh5md LICENSE info, other small adjustments def _write_next_frame(self, ag): """Write information associated with ``ag`` at current frame into trajectory diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 898bd05b1ce..e4db121fbba 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -315,6 +315,7 @@ PDB_xvf = resource_filename(__name__, 'data/cobrotoxin.pdb') TPR_xvf = resource_filename(__name__, 'data/cobrotoxin.tpr') +H5MD_xvf = resource_filename(__name__, 'data/cobrotoxin.h5md') TRR_xvf = resource_filename(__name__, 'data/cobrotoxin.trr') H5MD_xvf = resource_filename(__name__, 'data/cobrotoxin.h5md') XVG_BZ2 = resource_filename(__name__, 'data/cobrotoxin_protein_forces.xvg.bz2') From 9727bddb4cff6d7548ae4ac4c026c371ee764630 Mon Sep 17 00:00:00 2001 From: edisj <> Date: Mon, 15 Mar 2021 17:36:57 -0700 Subject: [PATCH 43/47] H5MDWriter working version - does not write observables group yet --- package/MDAnalysis/coordinates/H5MD.py | 37 +++++++++++++++++--------- 1 file changed, 24 insertions(+), 13 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 89569a0244b..bd1aad6f10e 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -23,7 +23,6 @@ """ H5MD trajectories --- :mod:`MDAnalysis.coordinates.H5MD` ======================================================== - The `H5MD`_ trajectory file format is based upon the general, high performance `HDF5`_ file format. HDF5 files are self documenting and can be accessed with the `h5py`_ library. @@ -182,7 +181,6 @@ .. autoclass:: H5PYPicklable :members: - """ import numpy as np @@ -385,6 +383,7 @@ def __init__(self, filename, convert_units=True, driver=None, comm=None, + read_direct=None, **kwargs): """ Parameters @@ -419,8 +418,9 @@ def __init__(self, filename, NoDataError when the H5MD file has no 'position', 'velocity', or 'force' group - """ + + self.read_direct = read_direct if not HAS_H5PY: raise RuntimeError("Please install h5py") super(H5MDReader, self).__init__(filename, **kwargs) @@ -600,7 +600,7 @@ def _read_frame(self, frame): else: raise NoDataError("Provide at least a position, velocity" " or force group in the h5md file.") - except ValueError: + except (ValueError, IndexError): raise IOError from None self._frame = frame @@ -623,12 +623,24 @@ def _read_frame(self, frame): # set the timestep positions, velocities, and forces with # current frame dataset - if self._has['position']: - ts.positions = self._get_frame_dataset('position') - if self._has['velocity']: - ts.velocities = self._get_frame_dataset('velocity') - if self._has['force']: - ts.forces = self._get_frame_dataset('force') + if self.read_direct is True: + if self._has['position']: + self._particle_group['position/value'].read_direct(ts.positions, source_sel=np.s_[frame, :]) + if self._has['velocity']: + self._particle_group['velocity/value'].read_direct(ts.velocities, source_sel=np.s_[frame, :]) + if self._has['force']: + self._particle_group['force/value'].read_direct(ts.forces, source_sel=np.s_[frame, :]) + + else: + if self._has['position']: + ts.positions = self._get_frame_dataset('position') + if self._has['velocity']: + ts.velocities = self._get_frame_dataset('velocity') + if self._has['force']: + ts.forces = self._get_frame_dataset('force') + + + if self.convert_units: self._convert_units() @@ -955,8 +967,6 @@ def __init__(self, self.creator = kwargs.pop('creator', 'MDAnalysis') self.creator_version = kwargs.pop('creator_version', mda.__version__) -<<<<<<< HEAD -======= self.units = units def _init_h5md(self, periodic=True): @@ -994,7 +1004,8 @@ def is_periodic(self, ts): """ return np.all(ts.dimensions > 0) ->>>>>>> added pyh5md LICENSE info, other small adjustments +======= +>>>>>>> H5MDWriter working version - does not write observables group yet def _write_next_frame(self, ag): """Write information associated with ``ag`` at current frame into trajectory From 93b52d6ed7f0c99ab13ad306f3da07b66aa7ff45 Mon Sep 17 00:00:00 2001 From: edisj <> Date: Mon, 15 Mar 2021 18:33:25 -0700 Subject: [PATCH 44/47] fixing azure-piplines conflict --- azure-pipelines.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/azure-pipelines.yml b/azure-pipelines.yml index ee5a99061d1..db6c20039ac 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -54,8 +54,7 @@ jobs: pytest-xdist scikit-learn scipy - tqdm - h5py + h5py==2.10.0 tqdm displayName: 'Install dependencies' # TODO: recent rdkit is not on PyPI From a6e793b2699f6c3649110b4fd53a0a4043662137 Mon Sep 17 00:00:00 2001 From: edisj <> Date: Mon, 15 Mar 2021 18:39:15 -0700 Subject: [PATCH 45/47] deleted duplicated code --- package/MDAnalysis/coordinates/H5MD.py | 39 -------------------------- 1 file changed, 39 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index a3e299b1c1e..19c1f22623d 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -967,45 +967,6 @@ def __init__(self, self.creator = kwargs.pop('creator', 'MDAnalysis') self.creator_version = kwargs.pop('creator_version', mda.__version__) - self.units = units - - def _init_h5md(self, periodic=True): - """Initializes H5MD trajectory. - - The `H5MD`_ file is opened using the `H5PY`_ library. """ - - h5md_file = h5py.File(self.filename, 'w') - h5md_group = h5md_file.create_group('h5md') - h5md_group.attrs['version'] = np.array([1,1]) - author_group = h5md_file.create_group('h5md/author') - author_group.attrs['name'] = self.author - if self.author_email is not None: - author_group.attrs['email'] = self.author_email - creator_group = h5md_file.create_group('h5md/creator') - creator_group.attrs['name'] = self.creator - creator_group.attrs['version'] = self.creator_version - - self.h5mdfile = h5md_file - self._trajectory_group = h5mdfile.require_group('particles').require_group('trajectory') - - def is_periodic(self, ts): - """Test if timestep ``ts`` contains a periodic box. - - Parameters - ---------- - ts : :class:`Timestep` - :class:`Timestep` instance containing coordinates to - be written to trajectory file - - Returns - ------- - bool - Return ``True`` if `ts` contains a valid simulation box - """ - return np.all(ts.dimensions > 0) - -======= ->>>>>>> 2912678d7d8a2ea5ff49bf0e73f36b408c907867 def _write_next_frame(self, ag): """Write information associated with ``ag`` at current frame into trajectory From b55bffe86b4168c7c6cf600362e9a5194310b1c6 Mon Sep 17 00:00:00 2001 From: edisj <> Date: Wed, 17 Mar 2021 01:52:21 -0700 Subject: [PATCH 46/47] shape tuple --- package/MDAnalysis/coordinates/H5MD.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index 19c1f22623d..dfbe429ff62 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -1048,8 +1048,8 @@ def _init_h5md(self, ts): trajectory['box'].attrs['dimension'] = 3 if self.is_periodic(ts): trajectory.create_dataset('box/edges/value', shape=(self.n_frames, 3, 3), dtype=np.float32) - trajectory.create_dataset('box/edges/step', shape=(self.n_frames), dtype=np.int32) - trajectory.create_dataset('box/edges/time', shape=(self.n_frames), dtype=np.float32) + trajectory.create_dataset('box/edges/step', shape=(self.n_frames,), dtype=np.int32) + trajectory.create_dataset('box/edges/time', shape=(self.n_frames,), dtype=np.float32) trajectory['box'].attrs['boundary'] = ['periodic', 'periodic', 'periodic'] else: trajectory['box'].attrs['boundary'] = [None, None, None] @@ -1070,8 +1070,8 @@ def _create_dataset(self, group): trajectory.create_group(group) trajectory.create_dataset(f'{group}/value', shape=(self.n_frames, self.n_atoms, 3), dtype=np.float32, chunks=self.chunks) - trajectory.create_dataset(f'{group}/step', shape=(self.n_frames), dtype=np.int32) - trajectory.create_dataset(f'{group}/time', shape=(self.n_frames), dtype=np.float32) + trajectory.create_dataset(f'{group}/step', shape=(self.n_frames,), dtype=np.int32) + trajectory.create_dataset(f'{group}/time', shape=(self.n_frames,), dtype=np.float32) if self.units is not None: trajectory[f'{group}/value'].attrs['unit'] = self._unit_translation_dict[_group_unit_dict[group]][self.units[_group_unit_dict[group]]] trajectory[f'{group}/time'].attrs['unit'] = self._unit_translation_dict['time'][self.units['time']] From 0097591fddab9dbcb66aa707d573d9b961fd4ebb Mon Sep 17 00:00:00 2001 From: edisj <> Date: Wed, 17 Mar 2021 01:58:00 -0700 Subject: [PATCH 47/47] need to fix condition if file doesn't contain vel or forces --- package/MDAnalysis/coordinates/H5MD.py | 25 +++++++++++++++++-------- 1 file changed, 17 insertions(+), 8 deletions(-) diff --git a/package/MDAnalysis/coordinates/H5MD.py b/package/MDAnalysis/coordinates/H5MD.py index dfbe429ff62..a6fb5d4ab80 100644 --- a/package/MDAnalysis/coordinates/H5MD.py +++ b/package/MDAnalysis/coordinates/H5MD.py @@ -1087,15 +1087,24 @@ def _write_next_timestep(self, ts): file = self.h5md_file - _group_ts_dict = {'position': ts._pos, + '''_group_ts_dict = {'position': ts._pos, 'velocity': ts._velocities, - 'force': ts._forces} - - for name, value in self._has.items(): - if value: - file[f'particles/trajectory/{name}/value'][ts.frame] = _group_ts_dict[name] - file[f'particles/trajectory/{name}/step'][ts.frame] = ts.data['step'] - file[f'particles/trajectory/{name}/time'][ts.frame] = ts.time + 'force': ts._forces}''' + + if self.has_positions: + file['particles/trajectory/position/value'][ts.frame] = ts._pos + file['particles/trajectory/position/step'][ts.frame] = ts.data['step'] + file['particles/trajectory/position/time'][ts.frame] = ts.time + + if self.has_velocities: + file['particles/trajectory/velocity/value'][ts.frame] = ts._velocities + file['particles/trajectory/velocity/step'][ts.frame] = ts.data['step'] + file['particles/trajectory/velocity/time'][ts.frame] = ts.time + + if self.has_forces: + file['particles/trajectory/force/value'][ts.frame] = ts._forces + file['particles/trajectory/force/step'][ts.frame] = ts.data['step'] + file['particles/trajectory/force/time'][ts.frame] = ts.time file['particles/trajectory/box/edges/value'][ts.frame] = ts._unitcell file['particles/trajectory/box/edges/step'][ts.frame] = ts.data['step']

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