Source code for MDAnalysis.analysis.base

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# MDAnalysis ---
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# 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
Analysis building blocks --- :mod:`MDAnalysis.analysis.base`

A collection of useful building blocks for creating Analysis

from __future__ import absolute_import
import six
from six.moves import range, zip
import inspect
import logging
import itertools
import warnings

import numpy as np
from MDAnalysis import coordinates
from MDAnalysis.core.groups import AtomGroup
from MDAnalysis.lib.log import ProgressBar

logger = logging.getLogger(__name__)

[docs]class AnalysisBase(object): """Base class for defining multi frame analysis The class it is designed as a template for creating multiframe analyses. This class will automatically take care of setting up the trajectory reader for iterating, and it offers to show a progress meter. To define a new Analysis, `AnalysisBase` needs to be subclassed `_single_frame` must be defined. It is also possible to define `_prepare` and `_conclude` for pre and post processing. See the example below. .. code-block:: python class NewAnalysis(AnalysisBase): def __init__(self, atomgroup, parameter, **kwargs): super(NewAnalysis, self).__init__(atomgroup.universe.trajectory, **kwargs) self._parameter = parameter self._ag = atomgroup def _prepare(self): # OPTIONAL # Called before iteration on the trajectory has begun. # Data structures can be set up at this time self.result = [] def _single_frame(self): # REQUIRED # Called after the trajectory is moved onto each new frame. # store result of `some_function` for a single frame self.result.append(some_function(self._ag, self._parameter)) def _conclude(self): # OPTIONAL # Called once iteration on the trajectory is finished. # Apply normalisation and averaging to results here. self.result = np.asarray(self.result) / np.sum(self.result) Afterwards the new analysis can be run like this. .. code-block:: python na = NewAnalysis(u.select_atoms('name CA'), 35).run(start=10, stop=20) print(na.result) Attributes ---------- times: np.ndarray array of Timestep times. Only exists after calling run() frames: np.ndarray array of Timestep frame indices. Only exists after calling run() """ def __init__(self, trajectory, verbose=False, **kwargs): """ Parameters ---------- trajectory : mda.Reader A trajectory Reader verbose : bool, optional Turn on more logging and debugging, default ``False`` .. versionchanged:: 1.0.0 Support for setting ``start``, ``stop``, and ``step`` has been removed. These should now be directly passed to :meth:``. """ self._trajectory = trajectory self._verbose = verbose def _setup_frames(self, trajectory, start=None, stop=None, step=None): """ Pass a Reader object and define the desired iteration pattern through the trajectory Parameters ---------- trajectory : mda.Reader A trajectory Reader start : int, optional start frame of analysis stop : int, optional stop frame of analysis step : int, optional number of frames to skip between each analysed frame .. versionchanged:: 1.0.0 Added .frames and .times arrays as attributes """ self._trajectory = trajectory start, stop, step = trajectory.check_slice_indices(start, stop, step) self.start = start self.stop = stop self.step = step self.n_frames = len(range(start, stop, step)) self.frames = np.zeros(self.n_frames, dtype=int) self.times = np.zeros(self.n_frames) def _single_frame(self): """Calculate data from a single frame of trajectory Don't worry about normalising, just deal with a single frame. """ raise NotImplementedError("Only implemented in child classes") def _prepare(self): """Set things up before the analysis loop begins""" pass # pylint: disable=unnecessary-pass def _conclude(self): """Finalise the results you've gathered. Called at the end of the run() method to finish everything up. """ pass # pylint: disable=unnecessary-pass
[docs] def run(self, start=None, stop=None, step=None, verbose=None): """Perform the calculation Parameters ---------- start : int, optional start frame of analysis stop : int, optional stop frame of analysis step : int, optional number of frames to skip between each analysed frame verbose : bool, optional Turn on verbosity """"Choosing frames to analyze") # if verbose unchanged, use class default verbose = getattr(self, '_verbose', False) if verbose is None else verbose self._setup_frames(self._trajectory, start, stop, step)"Starting preparation") self._prepare() for i, ts in enumerate(ProgressBar( self._trajectory[self.start:self.stop:self.step], verbose=verbose)): self._frame_index = i self._ts = ts self.frames[i] = ts.frame self.times[i] = ts.time #"--> Doing frame {} of {}".format(i+1, self.n_frames)) self._single_frame()"Finishing up") self._conclude() return self
[docs]class AnalysisFromFunction(AnalysisBase): """ Create an analysis from a function working on AtomGroups Attributes ---------- results : ndarray results of calculation are stored after call to ``run`` .. deprecated:: 1.1.0 The structure of the ``results`` array will change in MDAnalysis 2.0. Example ------- >>> def rotation_matrix(mobile, ref): >>> return mda.analysis.align.rotation_matrix(mobile, ref)[0] >>> rot = AnalysisFromFunction(rotation_matrix, trajectory, mobile, ref).run() >>> print(rot.results) Raises ------ ValueError : if ``function`` has the same kwargs as ``BaseAnalysis`` """ def __init__(self, function, trajectory=None, *args, **kwargs): """Parameters ---------- function : callable function to evaluate at each frame trajectory : mda.coordinates.Reader (optional) trajectory to iterate over. If ``None`` the first AtomGroup found in args and kwargs is used as a source for the trajectory. *args : list arguments for ``function`` **kwargs : dict arguments for ``function`` and ``AnalysisBase`` .. versionchanged:: 1.0.0 Support for directly passing the ``start``, ``stop``, and ``step`` arguments has been removed. These should instead be passed to :meth:``. """ if (trajectory is not None) and (not isinstance( trajectory, coordinates.base.ProtoReader)): args = (trajectory,) + args trajectory = None if trajectory is None: # all possible places to find trajectory for arg in itertools.chain(args, six.itervalues(kwargs)): if isinstance(arg, AtomGroup): trajectory = arg.universe.trajectory break if trajectory is None: raise ValueError("Couldn't find a trajectory") self.function = function self.args = args self.kwargs = kwargs super(AnalysisFromFunction, self).__init__(trajectory) def _prepare(self): self.results = [] def _single_frame(self): self.results.append(self.function(*self.args, **self.kwargs)) def _conclude(self): self.results = np.asarray(self.results) warnings.warn( "The structure of the `results` array will change in " "MDAnalysis version 2.0.", category=DeprecationWarning )
[docs]def analysis_class(function): """ Transform a function operating on a single frame to an analysis class For an usage in a library we recommend the following style: >>> def rotation_matrix(mobile, ref): >>> return mda.analysis.align.rotation_matrix(mobile, ref)[0] >>> RotationMatrix = analysis_class(rotation_matrix) It can also be used as a decorator: >>> @analysis_class >>> def RotationMatrix(mobile, ref): >>> return mda.analysis.align.rotation_matrix(mobile, ref)[0] >>> rot = RotationMatrix(u.trajectory, mobile, ref).run(step=2) >>> print(rot.results) """ class WrapperClass(AnalysisFromFunction): def __init__(self, trajectory=None, *args, **kwargs): super(WrapperClass, self).__init__(function, trajectory, *args, **kwargs) return WrapperClass
def _filter_baseanalysis_kwargs(function, kwargs): """ create two dictionaries with kwargs separated for function and AnalysisBase Parameters ---------- function : callable function to be called kwargs : dict keyword argument dictionary Returns ------- base_args : dict dictionary of AnalysisBase kwargs kwargs : dict kwargs without AnalysisBase kwargs Raises ------ ValueError : if ``function`` has the same kwargs as ``BaseAnalysis`` """ try: # pylint: disable=deprecated-method base_argspec = inspect.getfullargspec(AnalysisBase.__init__) except AttributeError: # pylint: disable=deprecated-method base_argspec = inspect.getargspec(AnalysisBase.__init__) n_base_defaults = len(base_argspec.defaults) base_kwargs = {name: val for name, val in zip(base_argspec.args[-n_base_defaults:], base_argspec.defaults)} try: # pylint: disable=deprecated-method argspec = inspect.getfullargspec(function) except AttributeError: # pylint: disable=deprecated-method argspec = inspect.getargspec(function) for base_kw in six.iterkeys(base_kwargs): if base_kw in argspec.args: raise ValueError( "argument name '{}' clashes with AnalysisBase argument." "Now allowed are: {}".format(base_kw, base_kwargs.keys())) base_args = {} for argname, default in six.iteritems(base_kwargs): base_args[argname] = kwargs.pop(argname, default) return base_args, kwargs