# -*- 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 Lesser GNU Public Licence, v2.1 or any higher version
#
# Please cite your use of MDAnalysis in published work:
#
# R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler,
# D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein.
# MDAnalysis: A Python package for the rapid analysis of molecular dynamics
# simulations. In S. Benthall and S. Rostrup editors, Proceedings of the 15th
# Python in Science Conference, pages 102-109, Austin, TX, 2016. SciPy.
# doi: 10.25080/majora-629e541a-00e
#
# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein.
# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations.
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#
"""\
=========================================================
Core object: Universe --- :mod:`MDAnalysis.core.universe`
=========================================================
The :class:`~MDAnalysis.core.universe.Universe` class ties a topology
and a trajectory together. Almost all code in MDAnalysis starts with a
``Universe``.
Normally, a ``Universe`` is created from files::
import MDAnalysis as mda
u = mda.Universe("topology.psf", "trajectory.dcd")
In order to construct new simulation system it is also convenient to
construct a ``Universe`` from existing
:class:`~MDAnalysis.core.group.AtomGroup` instances with the
:func:`Merge` function.
Classes
=======
.. autoclass:: Universe
:members:
Functions
=========
.. autofunction:: Merge
"""
import errno
import numpy as np
import logging
import copy
import warnings
import contextlib
import collections
import MDAnalysis
import sys
# When used in an MPI environment with Infiniband, importing MDAnalysis may
# trigger an MPI warning because importing the uuid module triggers a call to
# os.fork(). This happens if MPI_Init() has been called prior to importing
# MDAnalysis. The problem is actually caused by the uuid module and not by
# MDAnalysis itself. Python 3.7 fixes the problem.
import os
import uuid
from .. import _TOPOLOGY_ATTRS, _PARSERS
from ..exceptions import NoDataError
from ..lib import util
from ..lib.log import ProgressBar
from ..lib.util import cached, NamedStream, isstream
from ..lib.mdamath import find_fragments
from . import groups
from ._get_readers import get_reader_for, get_parser_for
from .groups import (ComponentBase, GroupBase,
Atom, Residue, Segment,
AtomGroup, ResidueGroup, SegmentGroup)
from .topology import Topology
from .topologyattrs import (
AtomAttr, ResidueAttr, SegmentAttr,
BFACTOR_WARNING, _Connection
)
from .topologyobjects import TopologyObject
from ..guesser.base import get_guesser
logger = logging.getLogger("MDAnalysis.core.universe")
def _check_file_like(topology):
if isstream(topology):
if hasattr(topology, 'name'):
_name = topology.name
else:
_name = None
return NamedStream(topology, _name)
return topology
def _topology_from_file_like(topology_file, topology_format=None,
**kwargs):
parser = get_parser_for(topology_file, format=topology_format)
try:
with parser(topology_file) as p:
topology = p.parse(**kwargs)
except (IOError, OSError) as err:
# There are 2 kinds of errors that might be raised here:
# one because the file isn't present
# or the permissions are bad, second when the parser fails
if (err.errno is not None and
errno.errorcode[err.errno] in ['ENOENT', 'EACCES']):
# Runs if the error is propagated due to no permission / file not found
raise sys.exc_info()[1] from err
else:
# Runs when the parser fails
raise IOError("Failed to load from the topology file {0}"
" with parser {1}.\n"
"Error: {2}".format(topology_file, parser, err))
except (ValueError, NotImplementedError) as err:
raise ValueError(
"Failed to construct topology from file {0}"
" with parser {1}.\n"
"Error: {2}".format(topology_file, parser, err))
return topology
def _resolve_formats(*coordinates, format=None, topology_format=None):
if not coordinates:
if format is None:
format = topology_format
elif topology_format is None:
topology_format = format
return format, topology_format
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)
except (ValueError, TypeError):
warnings.warn('No coordinate reader found for {}. Skipping '
'this file.'.format(filename))
else:
coordinates = (filename,) + coordinates
return coordinates
def _generate_from_topology(universe):
# generate Universe version of each class
# AG, RG, SG, A, R, S
universe._class_bases, universe._classes = groups.make_classes()
# Put Group level stuff from topology into class
for attr in universe._topology.attrs:
universe._process_attr(attr)
# Generate atoms, residues and segments.
# These are the first such groups generated for this universe, so
# there are no cached merged classes yet. Otherwise those could be
# used directly to get a (very) small speedup. (Only really pays off
# the readability loss if instantiating millions of AtomGroups at
# once.)
universe.atoms = AtomGroup(np.arange(universe._topology.n_atoms), universe)
universe.residues = ResidueGroup(
np.arange(universe._topology.n_residues), universe)
universe.segments = SegmentGroup(
np.arange(universe._topology.n_segments), universe)
[docs]
class Universe(object):
"""The MDAnalysis Universe contains all the information describing the system.
The system always requires a *topology file* --- in the simplest case just
a list of atoms. This can be a CHARMM/NAMD PSF file or a simple coordinate
file with atom informations such as XYZ, PDB, GROMACS GRO or TPR, or CHARMM
CRD. See :ref:`Supported topology formats` for what kind of topologies can
be read.
A *trajectory file* provides coordinates; the coordinates have to be
ordered in the same way as the list of atoms in the topology. A trajectory
can be a single frame such as a PDB, CRD, or GRO file, or it can be a MD
trajectory (in CHARMM/NAMD/LAMMPS DCD, GROMACS XTC/TRR, AMBER nc, generic
XYZ format, ...). See :ref:`Supported coordinate formats` for what can be
read as a "trajectory".
As a special case, when the topology is a file that contains atom
information *and* coordinates (such as XYZ, PDB, GRO or CRD, see
:ref:`Supported coordinate formats`) then the coordinates are immediately
loaded from the "topology" file unless a trajectory is supplied.
Parameters
----------
topology: str, stream, Topology, numpy.ndarray, None
A CHARMM/XPLOR PSF topology file, PDB file or Gromacs GRO file; used to
define the list of atoms. If the file includes bond information,
partial charges, atom masses, ... then these data will be available to
MDAnalysis. Alternatively, an existing
:class:`MDAnalysis.core.topology.Topology` instance may be given,
numpy coordinates, or ``None`` for an empty universe.
coordinates: str, stream, list of str, list of stream (optional)
Coordinates can be provided as files of
a single frame (eg a PDB, CRD, or GRO file); a list of single
frames; or a trajectory file (in CHARMM/NAMD/LAMMPS DCD, Gromacs
XTC/TRR, or generic XYZ format). The coordinates must be
ordered in the same way as the list of atoms in the topology.
See :ref:`Supported coordinate formats` for what can be read
as coordinates. Alternatively, streams can be given.
topology_format: str, ``None``, default ``None``
Provide the file format of the topology file; ``None`` guesses it from
the file extension. Can also pass a subclass of
:class:`MDAnalysis.topology.base.TopologyReaderBase` to define a custom
reader to be used on the topology file.
format: str, ``None``, default ``None``
Provide the file format of the coordinate or trajectory file; ``None``
guesses it from the file extension. Note that this keyword has no
effect if a list of file names is supplied because the "chained" reader
has to guess the file format for each individual list member.
Can also pass a subclass of :class:`MDAnalysis.coordinates.base.ProtoReader`
to define a custom reader to be used on the trajectory file.
all_coordinates: bool, default ``False``
If set to ``True`` specifies that if more than one filename is passed
they are all to be used, if possible, as coordinate files (employing a
:class:`MDAnalysis.coordinates.chain.ChainReader`). The
default behavior is to take the first file as a topology and the
remaining as coordinates. The first argument will always always be used
to infer a topology regardless of *all_coordinates*.
guess_bonds: bool, default ``False``
Once Universe has been loaded, attempt to guess the connectivity
between atoms. This will populate the .bonds, .angles, and .dihedrals
attributes of the Universe.
.. deprecated:: 2.8.0
This keyword is deprecated and will be removed in MDAnalysis 3.0.
Please pass ("bonds", "angles", "dihedrals") into
`to_guess` or `force_guess` instead to guess bonds, angles,
and dihedrals respectively.
vdwradii: dict, ``None``, default ``None``
For use with *guess_bonds*. Supply a dict giving a vdwradii for each
atom type which are used in guessing bonds.
.. deprecated:: 2.8.0
This keyword is deprecated and will be removed in MDAnalysis 3.0.
Please pass it into Guesser creation (:mod:`~MDAnalysis.guesser`),
or to :meth:`~MDAnalysis.core.universe.Universe.guess_TopologyAttrs`
method instead. If passed into `guess_TopologyAttrs`, it will
override the values set during Guesser creation.
context: str or :mod:`Guesser<MDAnalysis.guesser>`, default ``'default'``
Type of the Guesser to be used in guessing TopologyAttrs
to_guess: list[str] (optional, default ``['types', 'masses']``)
TopologyAttrs to be guessed. These TopologyAttrs will be wholly
guessed if they don't exist in the Universe. If they already exist in
the Universe, only empty or missing values will be guessed.
.. warning::
In MDAnalysis 2.x, types and masses are being automatically guessed
if they are missing (``to_guess=('types, 'masses')``).
However, starting with release 3.0 **no guessing will be done
by default** and it will be up to the user to request guessing
using ``to_guess`` and ``force_guess``.
force_guess: list[str], (optional)
TopologyAttrs in this list will be force guessed. If the TopologyAttr
does not already exist in the Universe, this has no effect. If the
TopologyAttr does already exist, all values will be overwritten
by guessed values.
fudge_factor: float, default [0.55]
For use with *guess_bonds*. Supply the factor by which atoms must
overlap each other to be considered a bond.
.. deprecated:: 2.8.0
This keyword is deprecated and will be removed in MDAnalysis 3.0.
Please pass it into Guesser creation (:mod:`~MDAnalysis.guesser`),
or to :meth:`~MDAnalysis.core.universe.Universe.guess_TopologyAttrs`
method instead. If passed into `guess_TopologyAttrs`, it will
override the values set during Guesser creation.
lower_bound: float, default [0.1]
For use with *guess_bonds*. Supply the minimum bond length.
.. deprecated:: 2.8.0
This keyword is deprecated and will be removed in MDAnalysis 3.0.
Please pass it into Guesser creation (:mod:`~MDAnalysis.guesser`),
or to :meth:`~MDAnalysis.core.universe.Universe.guess_TopologyAttrs`
method instead. If passed into `guess_TopologyAttrs`, it will
override the values set during Guesser creation.
transformations: function or list, ``None``, default ``None``
Provide a list of transformations that you wish to apply to the
trajectory upon reading. Transformations can be found in
:mod:`MDAnalysis.transformations`, or can be user-created.
in_memory: bool, default ``False``
After reading in the trajectory, transfer it to an in-memory
representations, which allow for manipulation of coordinates.
in_memory_step: int, default 1
Only read every nth frame into in-memory representation.
continuous: bool, default ``False``
The `continuous` option is used by the
:mod:`ChainReader<MDAnalysis.coordinates.chain>`, which contains the
functionality to treat independent trajectory files as a single virtual
trajectory.
**kwargs: extra arguments are passed to the topology parser.
Attributes
----------
trajectory : base.ReaderBase or base.SingleFrameReaderBase
currently loaded trajectory reader; readers are described in
:ref:`Coordinates`
dimensions : numpy.ndarray
system dimensions (simulation unit cell, if set in the
trajectory) at the *current time step*
(see :attr:`MDAnalysis.coordinates.base.Timestep.dimensions`).
The unit cell can be set for the current time step (but the change is
not permanent unless written to a file).
atoms : AtomGroup
all particles (:class:`~MDAnalysis.core.groups.Atom`) in the system,
as read from the `topology` file
residues : ResidueGroup
all residues (:class:`~MDAnalysis.core.groups.Residue`) in the system
segments : SegmentGroup
all segments (:class:`~MDAnalysis.core.groups.Segment`) in the system
bonds : topologyattrs.Bonds
all bonds (if defined in the `topology`) as provided by
:attr:`Universe.atoms.bonds`
angles : topologyattrs.Angles
all angles (if defined in the `topology`), same as
:attr:`Universe.atoms.angles`
dihedrals : topologyattrs.Dihedrals
all dihedral angles (if defined in the `topology`), same as
:attr:`Universe.atoms.dihedrals`
impropers : topologyattrs.Impropers
all improper dihedral angles (if defined in the `topology`), same as
:attr:`Universe.atoms.impropers`
Examples
--------
Examples for setting up a :class:`Universe`::
u = Universe(topology, trajectory) # read system from file(s)
u = Universe(pdbfile) # read atoms and coordinates from PDB or GRO
u = Universe(topology, [traj1, traj2, ...]) # read from a list of trajectories
u = Universe(topology, traj1, traj2, ...) # read from multiple trajectories
Load new data into a universe (replaces old trajectory and does *not* append)::
u.load_new(trajectory) # read from a new trajectory file
Selecting atoms with :meth:`~Universe.select_atoms` ::
ag = u.select_atoms(...)
returns an :class:`~MDAnalysis.core.groups.AtomGroup`.
.. versionchanged:: 1.0.0
Universe() now raises an error. Use Universe(None) or :func:`Universe.empty()` instead.
Removed instant selectors.
.. versionchanged:: 2.0.0
Universe now can be (un)pickled.
``topology`` and ``trajectory`` are reserved upon unpickle.
.. versionchanged:: 2.5.0
Added fudge_factor and lower_bound parameters for use with
*guess_bonds*.
.. versionchanged:: 2.8.0
Added :meth:`~MDAnalysis.core.universe.Universe.guess_TopologyAttrs` API
guessing masses and atom types after topology
is read from a registered parser.
"""
def __init__(self, topology=None, *coordinates, all_coordinates=False,
format=None, topology_format=None, transformations=None,
guess_bonds=False, vdwradii=None, fudge_factor=0.55,
lower_bound=0.1, in_memory=False, context='default',
to_guess=('types', 'masses'), force_guess=(),
in_memory_step=1, **kwargs):
self._trajectory = None # managed attribute holding Reader
self._cache = {'_valid': {}}
self.atoms = None
self.residues = None
self.segments = None
self.filename = None
self._context = get_guesser(context)
self._kwargs = {
'transformations': transformations,
'guess_bonds': guess_bonds,
'vdwradii': vdwradii,
'fudge_factor': fudge_factor,
'lower_bound': lower_bound,
'in_memory': in_memory,
'in_memory_step': in_memory_step,
'format': format,
'topology_format': topology_format,
'all_coordinates': all_coordinates
}
self._kwargs.update(kwargs)
format, topology_format = _resolve_formats(*coordinates, format=format,
topology_format=topology_format)
if not isinstance(topology, Topology) and not topology is None:
self.filename = _check_file_like(topology)
topology = _topology_from_file_like(self.filename,
topology_format=topology_format,
**kwargs)
if topology is not None:
self._topology = topology
else:
# point to Universe.empty instead of making empty universe
raise TypeError('Topology argument required to make Universe. '
'Try Universe.empty(n_atoms, ...) to construct '
'your own Universe.')
_generate_from_topology(self) # make real atoms, res, segments
coordinates = _resolve_coordinates(self.filename, *coordinates,
format=format,
all_coordinates=all_coordinates)
if coordinates:
self.load_new(coordinates, format=format, in_memory=in_memory,
in_memory_step=in_memory_step, **kwargs)
if transformations:
if callable(transformations):
transformations = [transformations]
self._trajectory.add_transformations(*transformations)
if guess_bonds:
warnings.warn(
"Bond guessing through the `guess_bonds` keyword is deprecated"
" and will be removed in MDAnalysis 3.0. "
"Instead, pass 'bonds', 'angles', and 'dihedrals' to "
"the `to_guess` keyword in Universe for guessing these "
"if they are not present, or `force_guess` if they are "
"and you wish to replace these bonds with guessed values. "
"The kwargs `fudge_factor`, `vdwradii`, and `lower_bound` "
"are also deprecated and will be removed in MDAnalysis 3.0, "
"where they should be passed into the Context for guessing on "
"Universe instantiation. If using guess_TopologyAttrs, "
"pass these kwargs to the method instead, as they will override "
"the previous Context values.",
DeprecationWarning
)
# Original behaviour is to add additionally guessed bond info
# this is achieved by adding to the `to_guess` list (unliked `force_guess`
# which replaces existing bonds).
to_guess = list(to_guess) + ['bonds', 'angles', 'dihedrals']
self.guess_TopologyAttrs(
context, to_guess, force_guess, error_if_missing=False
)
[docs]
def copy(self):
"""Return an independent copy of this Universe"""
context = self._context.copy()
new = self.__class__(self._topology.copy(),
to_guess=(), context=context)
new.trajectory = self.trajectory.copy()
return new
[docs]
@classmethod
def empty(cls, n_atoms, n_residues=1, n_segments=1, n_frames=1,
atom_resindex=None, residue_segindex=None,
trajectory=False, velocities=False, forces=False):
"""Create a blank Universe
Useful for building a Universe without requiring existing files,
for example for system building.
If `trajectory` is set to ``True``, a
:class:`MDAnalysis.coordinates.memory.MemoryReader` will be
attached to the Universe.
Parameters
----------
n_atoms: int
number of Atoms in the Universe
n_residues: int, default 1
number of Residues in the Universe, defaults to 1
n_segments: int, default 1
number of Segments in the Universe, defaults to 1
n_frames: int, default 1
number of Frames in the Universe, defaults to 1
atom_resindex: array like, optional
mapping of atoms to residues, e.g. with 6 atoms,
`atom_resindex=[0, 0, 1, 1, 2, 2]` would put 2 atoms
into each of 3 residues.
residue_segindex: array like, optional
mapping of residues to segments
trajectory: bool, optional
if ``True``, attaches a
:class:`MDAnalysis.coordinates.memory.MemoryReader` allowing
coordinates to be set and written.
velocities: bool, optional
include velocities in the
:class:`MDAnalysis.coordinates.memory.MemoryReader`
forces: bool, optional
include forces in the
:class:`MDAnalysis.coordinates.memory.MemoryReader`
Returns
-------
Universe
:class:`~MDAnalysis.core.universe.Universe` instance with dummy
values for atoms and undefined coordinates/velocities/forces
Examples
--------
For example to create a new Universe with 6 atoms in 2 residues, with
positions for the atoms and a mass attribute::
u = mda.Universe.empty(6, 2,
atom_resindex=np.array([0, 0, 0, 1, 1, 1]),
trajectory=True,
)
u.add_TopologyAttr('masses')
.. versionadded:: 0.17.0
.. versionchanged:: 0.19.0
The attached Reader when trajectory=True is now a MemoryReader
.. versionchanged:: 1.0.0
Universes can now be created with 0 atoms
"""
if not n_atoms:
n_residues = 0
n_segments = 0
if atom_resindex is None and n_residues > 1:
warnings.warn(
'Residues specified but no atom_resindex given. '
'All atoms will be placed in first Residue.',
UserWarning)
if residue_segindex is None and n_segments > 1:
warnings.warn(
'Segments specified but no segment_resindex given. '
'All residues will be placed in first Segment',
UserWarning)
top = Topology(n_atoms, n_residues, n_segments,
atom_resindex=atom_resindex,
residue_segindex=residue_segindex,
)
u = cls(top, to_guess=())
if n_frames > 1 or trajectory:
coords = np.zeros((n_frames, n_atoms, 3), dtype=np.float32)
vels = np.zeros_like(coords) if velocities else None
forces = np.zeros_like(coords) if forces else None
# grab and attach a MemoryReader
u.trajectory = get_reader_for(coords)(
coords, order='fac', n_atoms=n_atoms,
velocities=vels, forces=forces)
return u
@property
def universe(self):
# for Writer.write(universe), see Issue 49
# Encapsulation in an accessor prevents the Universe from
# having to keep a reference to itself,
# which might be undesirable if it has a __del__ method.
# It is also cleaner than a weakref.
return self
[docs]
def load_new(self, filename, format=None, in_memory=False,
in_memory_step=1, **kwargs):
"""Load coordinates from `filename`.
The file format of `filename` is autodetected from the file name suffix
or can be explicitly set with the `format` keyword. A sequence of files
can be read as a single virtual trajectory by providing a list of
filenames.
Parameters
----------
filename: str or list
the coordinate file (single frame or trajectory) *or* a list of
filenames, which are read one after another.
format: str or list or object (optional)
provide the file format of the coordinate or trajectory file;
``None`` guesses it from the file extension. Note that this
keyword has no effect if a list of file names is supplied because
the "chained" reader has to guess the file format for each
individual list member [``None``]. Can also pass a subclass of
:class:`MDAnalysis.coordinates.base.ProtoReader` to define a custom
reader to be used on the trajectory file.
in_memory: bool (optional)
Directly load trajectory into memory with the
:class:`~MDAnalysis.coordinates.memory.MemoryReader`
.. versionadded:: 0.16.0
**kwargs: dict
Other kwargs are passed to the trajectory reader (only for
advanced use)
Returns
-------
universe: Universe
Raises
------
TypeError
if trajectory format can not be determined or no appropriate
trajectory reader found
.. versionchanged:: 0.8
If a list or sequence that is provided for `filename` only contains
a single entry then it is treated as single coordinate file. This
has the consequence that it is not read by the
:class:`~MDAnalysis.coordinates.chain.ChainReader` but directly by
its specialized file format reader, which typically has more
features than the
:class:`~MDAnalysis.coordinates.chain.ChainReader`.
.. versionchanged:: 0.17.0
Now returns a :class:`Universe` instead of the tuple of file/array
and detected file type.
.. versionchanged:: 2.4.0
Passes through kwargs if `in_memory=True`.
"""
# filename==None happens when only a topology is provided
if filename is None:
return self
if len(util.asiterable(filename)) == 1:
# make sure a single filename is not handed to the ChainReader
filename = util.asiterable(filename)[0]
logger.debug("Universe.load_new(): loading {0}...".format(filename))
try:
reader = get_reader_for(filename, format=format)
except ValueError as err:
raise TypeError(
"Cannot find an appropriate coordinate reader for file '{0}'.\n"
" {1}".format(filename, err))
# supply number of atoms for readers that cannot do it for themselves
kwargs['n_atoms'] = self.atoms.n_atoms
self.trajectory = reader(filename, format=format, **kwargs)
if self.trajectory.n_atoms != len(self.atoms):
raise ValueError("The topology and {form} trajectory files don't"
" have the same number of atoms!\n"
"Topology number of atoms {top_n_atoms}\n"
"Trajectory: {fname} Number of atoms {trj_n_atoms}".format(
form=self.trajectory.format,
top_n_atoms=len(self.atoms),
fname=filename,
trj_n_atoms=self.trajectory.n_atoms))
if in_memory:
self.transfer_to_memory(step=in_memory_step, **kwargs)
return self
[docs]
def transfer_to_memory(self, start=None, stop=None, step=None,
verbose=False, **kwargs):
"""Transfer the trajectory to in memory representation.
Replaces the current trajectory reader object with one of type
:class:`MDAnalysis.coordinates.memory.MemoryReader` to support in-place
editing of coordinates.
Parameters
----------
start: int, optional
start reading from the nth frame.
stop: int, optional
read upto and excluding the nth frame.
step: int, optional
Read in every nth frame. [1]
verbose: bool, optional
Will print the progress of loading trajectory to memory, if
set to True. Default value is False.
.. versionadded:: 0.16.0
.. versionchanged:: 2.4.0
Passes through kwargs to MemoryReader
"""
from ..coordinates.memory import MemoryReader
if not isinstance(self.trajectory, MemoryReader):
n_frames = len(range(
*self.trajectory.check_slice_indices(start, stop, step)
))
n_atoms = len(self.atoms)
coordinates = np.zeros((n_frames, n_atoms, 3), dtype=np.float32)
ts = self.trajectory.ts
has_vels = ts.has_velocities
has_fors = ts.has_forces
has_dims = ts.dimensions is not None
velocities = np.zeros_like(coordinates) if has_vels else None
forces = np.zeros_like(coordinates) if has_fors else None
dimensions = (np.zeros((n_frames, 6), dtype=np.float32)
if has_dims else None)
for i, ts in enumerate(ProgressBar(self.trajectory[start:stop:step],
verbose=verbose,
desc="Loading frames")):
np.copyto(coordinates[i], ts.positions)
if has_vels:
np.copyto(velocities[i], ts.velocities)
if has_fors:
np.copyto(forces[i], ts.forces)
if has_dims:
np.copyto(dimensions[i], ts.dimensions)
# Overwrite trajectory in universe with an MemoryReader
# object, to provide fast access and allow coordinates
# to be manipulated
if step is None:
step = 1
self.trajectory = MemoryReader(
coordinates,
dimensions=dimensions,
dt=self.trajectory.ts.dt * step,
filename=self.trajectory.filename,
velocities=velocities,
forces=forces, **kwargs)
# python 2 doesn't allow an efficient splitting of kwargs in function
# argument signatures.
# In python3-only we'd be able to explicitly define this function with
# something like (sel, *othersels, updating=False, **selgroups)
[docs]
def select_atoms(self, *args, **kwargs):
"""Select atoms.
See Also
--------
:meth:`MDAnalysis.core.groups.AtomGroup.select_atoms`
"""
return self.atoms.select_atoms(*args, **kwargs)
@property
def bonds(self):
"""Bonds between atoms.
:meta private:
"""
return self.atoms.bonds
@property
def angles(self):
"""Angles between atoms.
:meta private:
"""
return self.atoms.angles
@property
def dihedrals(self):
"""Dihedral angles between atoms.
:meta private:
"""
return self.atoms.dihedrals
@property
def impropers(self):
"""Improper dihedral angles between atoms.
:meta private:
"""
return self.atoms.impropers
def __repr__(self):
# return "<Universe with {n_atoms} atoms{bonds}>".format(
# n_atoms=len(self.atoms),
# bonds=" and {0} bonds".format(len(self.bonds)) if self.bonds else "")
return "<Universe with {n_atoms} atoms>".format(
n_atoms=len(self.atoms))
@classmethod
def _unpickle_U(cls, top, traj, context):
"""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, to_guess=(), context=context)
u.trajectory = traj
return u
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, self._context.copy()))
# Properties
@property
def dimensions(self):
"""Current dimensions of the unitcell.
:meta private:
"""
return self.coord.dimensions
@dimensions.setter
def dimensions(self, box):
"""Set dimensions if the Timestep allows this
.. versionadded:: 0.9.0
"""
# Add fancy error handling here or use Timestep?
self.coord.dimensions = box
@property
def coord(self):
"""Reference to current timestep and coordinates of universe.
The raw trajectory coordinates are :attr:`Universe.coord.positions`,
represented as a :class:`numpy.float32` array.
Because :attr:`coord` is a reference to a
:class:`~MDAnalysis.coordinates.timestep.Timestep`, it changes its contents
while one is stepping through the trajectory.
.. Note::
In order to access the coordinates it is better to use the
:meth:`AtomGroup.positions` method; for instance, all coordinates of
the Universe as a numpy array: :meth:`Universe.atoms.positions`.
"""
return self.trajectory.ts
@property
def kwargs(self):
"""keyword arguments used to initialize this universe"""
return copy.deepcopy(self._kwargs)
@property
def trajectory(self):
"""Reference to trajectory reader object containing trajectory data.
:meta private:
"""
if self._trajectory is not None:
return self._trajectory
else:
raise AttributeError("No trajectory loaded into Universe")
@trajectory.setter
def trajectory(self, value):
del self._trajectory # guarantees that files are closed (?)
self._trajectory = value
[docs]
def add_TopologyAttr(self, topologyattr, values=None):
"""Add a new topology attribute to the Universe
Adding a TopologyAttribute to the Universe makes it available to
all AtomGroups etc throughout the Universe.
Parameters
----------
topologyattr: TopologyAttr or string
Either a MDAnalysis TopologyAttr object or the name of a possible
topology attribute.
values: np.ndarray, optional
If initiating an attribute from a string, the initial values to
use. If not supplied, the new TopologyAttribute will have empty
or zero values.
Example
-------
For example to add bfactors to a Universe:
>>> import MDAnalysis as mda
>>> from MDAnalysis.tests.datafiles import PSF, DCD
>>> u = mda.Universe(PSF, DCD)
>>> u.add_TopologyAttr('tempfactors')
>>> u.atoms.tempfactors
array([0., 0., 0., ..., 0., 0., 0.])
.. versionchanged:: 0.17.0
Can now also add TopologyAttrs with a string of the name of the
attribute to add (eg 'charges'), can also supply initial values
using values keyword.
.. versionchanged:: 1.1.0
Now warns when adding bfactors to a Universe with
existing tempfactors, or adding tempfactors to a
Universe with existing bfactors.
In version 2.0, MDAnalysis will stop treating
tempfactors and bfactors as separate attributes. Instead,
they will be aliases of the same attribute.
"""
if isinstance(topologyattr, str):
if topologyattr in ("bfactor", "bfactors"):
warnings.warn(BFACTOR_WARNING, DeprecationWarning)
try:
tcls = _TOPOLOGY_ATTRS[topologyattr]
except KeyError:
errmsg = (
"Unrecognised topology attribute name: '{}'."
" Possible values: '{}'\n"
"To raise an issue go to: "
"https://github.com/MDAnalysis/mdanalysis/issues"
"".format(
topologyattr, ', '.join(
sorted(_TOPOLOGY_ATTRS.keys()))))
raise ValueError(errmsg) from None
else:
topologyattr = tcls.from_blank(
n_atoms=self._topology.n_atoms,
n_residues=self._topology.n_residues,
n_segments=self._topology.n_segments,
values=values)
self._topology.add_TopologyAttr(topologyattr)
self._process_attr(topologyattr)
[docs]
def del_TopologyAttr(self, topologyattr):
"""Remove a topology attribute from the Universe
Removing a TopologyAttribute from the Universe makes it unavailable to
all AtomGroups etc throughout the Universe.
Parameters
----------
topologyattr: TopologyAttr or string
Either a MDAnalysis TopologyAttr object or the name of a possible
topology attribute.
Example
-------
For example to remove bfactors to a Universe:
>>> import MDAnalysis as mda
>>> from MDAnalysis.tests.datafiles import PSF, DCD
>>> u = mda.Universe(PSF, DCD)
>>> u.add_TopologyAttr('tempfactors')
>>> hasattr(u.atoms[:3], 'tempfactors')
True
>>>
>>> u.del_TopologyAttr('tempfactors')
>>> hasattr(u.atoms[:3], 'tempfactors')
False
.. versionadded:: 2.0.0
"""
if not isinstance(topologyattr, str):
try:
topologyattr = topologyattr.attrname
except AttributeError:
# either TopologyGroup or not valid
try:
# this may not end well
# e.g. matrix -> matrices
topologyattr = topologyattr.btype + "s"
except AttributeError:
raise ValueError("Topology attribute must be str or "
"TopologyAttr object or class. "
f"Given: {type(topologyattr)}") from None
try:
topologyattr = _TOPOLOGY_ATTRS[topologyattr].attrname
except KeyError:
attrs = ', '.join(sorted(_TOPOLOGY_ATTRS))
errmsg = (f"Unrecognised topology attribute: '{topologyattr}'."
f" Possible values: '{attrs}'\n"
"To raise an issue go to: "
"https://github.com/MDAnalysis/mdanalysis/issues")
raise ValueError(errmsg) from None
try:
topattr = getattr(self._topology, topologyattr)
except AttributeError:
raise ValueError(f"Topology attribute {topologyattr} "
"not in Universe.") from None
self._topology.del_TopologyAttr(topattr)
self._unprocess_attr(topattr)
def _process_attr(self, attr):
"""Squeeze a topologyattr for its information
Grabs:
- Group properties (attribute access)
- Component properties
- Transplant methods
"""
n_dict = {'atom': self._topology.n_atoms,
'residue': self._topology.n_residues,
'segment': self._topology.n_segments}
logger.debug("_process_attr: Adding {0} to topology".format(attr))
if (attr.per_object is not None and len(attr) != n_dict[attr.per_object]):
raise ValueError('Length of {attr} does not'
' match number of {obj}s.\n'
'Expect: {n:d} Have: {m:d}'.format(
attr=attr.attrname,
obj=attr.per_object,
n=n_dict[attr.per_object],
m=len(attr)))
for cls in attr.target_classes:
self._class_bases[cls]._add_prop(attr)
# TODO: Try and shove this into cls._add_prop
# Group transplants
for cls in (Atom, Residue, Segment, GroupBase,
AtomGroup, ResidueGroup, SegmentGroup):
for funcname, meth in attr.transplants[cls]:
setattr(self._class_bases[cls], funcname, meth)
# Universe transplants
for funcname, meth in attr.transplants['Universe']:
setattr(self.__class__, funcname, meth)
def _unprocess_attr(self, attr):
"""
Undo all the stuff in _process_attr.
If the topology attribute is not present, nothing happens
(silent fail).
"""
for cls in attr.target_classes:
self._class_bases[cls]._del_prop(attr)
# Universe transplants
for funcname, _ in attr.transplants.pop("Universe", []):
delattr(self.__class__, funcname)
# Group transplants
for cls, transplants in attr.transplants.items():
for funcname, _ in transplants:
delattr(self._class_bases[cls], funcname)
[docs]
def add_Residue(self, segment=None, **attrs):
"""Add a new Residue to this Universe
New Residues will not contain any Atoms, but can be assigned to Atoms
as per usual. If the Universe contains multiple segments, this must
be specified as a keyword.
Parameters
----------
segment: MDAnalysis.Segment
If there are multiple segments, then the Segment that the new
Residue will belong in must be specified.
attrs: dict
For each Residue attribute, the value for the new Residue must be
specified
Returns
-------
A reference to the new Residue
Raises
------
NoDataError
If any information was missing. This happens before any changes have
been made, ie the change is rolled back.
Example
-------
Adding a new GLY residue, then placing atoms within it:
>>> import MDAnalysis as mda
>>> from MDAnalysis.tests.datafiles import PSF, DCD
>>> u = mda.Universe(PSF, DCD)
>>> newres = u.add_Residue(segment=u.segments[0], resid=42, resname='GLY', resnum=0)
>>> u.atoms[[1, 2, 3]].residues = newres
>>> u.select_atoms('resname GLY and resid 42 and resnum 0')
<AtomGroup with 3 atoms>
"""
if len(self.segments) == 1: # if only one segment, use this
segment = self.segments[0]
if segment is None:
raise NoDataError("")
# pass this information to the topology
residx = self._topology.add_Residue(segment, **attrs)
# resize my residues
self.residues = ResidueGroup(np.arange(self._topology.n_residues), self)
# return the new residue
return self.residues[residx]
[docs]
def add_Segment(self, **attrs):
"""Add a new Segment to this Universe
Parameters
----------
attrs: dict
For each Segment attribute as a key, give the value in the new
Segment
Returns
-------
A reference to the new Segment
Raises
------
NoDataError
If any attributes were not specified as a keyword.
"""
# pass this information to the topology
segidx = self._topology.add_Segment(**attrs)
# resize my segments
self.segments = SegmentGroup(np.arange(self._topology.n_segments), self)
# return the new segment
return self.segments[segidx]
def _add_topology_objects(self, object_type, values, types=None, guessed=False,
order=None):
"""Add new TopologyObjects to this Universe
Parameters
----------
object_type : {'bonds', 'angles', 'dihedrals', 'impropers'}
The type of TopologyObject to add.
values : TopologyGroup or iterable of tuples, AtomGroups, or TopologyObjects
An iterable of: tuples of atom indices, or AtomGroups,
or TopologyObjects. If every value is a TopologyObject, all
keywords are ignored.
If AtomGroups or TopologyObjects are passed, they *must* be from the same
Universe.
types : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
guessed : bool or iterable (optional, default False)
bool, or an iterable of hashable values with the same length as ``values``
order : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
.. versionadded:: 1.0.0
"""
if all(isinstance(x, TopologyObject) for x in values):
try:
types = [t.type for t in values]
except AttributeError:
types = None
guessed = [t.is_guessed for t in values]
order = [t.order for t in values]
indices = []
for x in values:
if isinstance(x, (AtomGroup, TopologyObject)):
if x.universe is not self:
err_msg = 'Cannot add {} from different Universes.'
raise ValueError(err_msg.format(object_type))
indices.append(x.indices)
else:
indices.append(x)
all_indices = set([i for obj in indices for i in obj])
nonexistent = all_indices - set(self.atoms.indices)
if nonexistent:
istr = ', '.join(map(str, nonexistent))
err_msg = 'Cannot add {} for nonexistent atom indices: {}'
raise ValueError(err_msg.format(object_type, istr))
try:
attr = getattr(self._topology, object_type)
except AttributeError:
self.add_TopologyAttr(object_type, [])
attr = getattr(self._topology, object_type)
attr._add_bonds(indices, types=types, guessed=guessed, order=order)
[docs]
def add_bonds(self, values, types=None, guessed=False, order=None):
"""Add new Bonds to this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Bonds; or TopologyGroup
An iterable of: tuples of 2 atom indices, or AtomGroups with 2 atoms,
or Bonds. If every value is a Bond, all
keywords are ignored.
If AtomGroups, Bonds, or a TopologyGroup are passed,
they *must* be from the same Universe.
types : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
guessed : bool or iterable (optional, default False)
bool, or an iterable of hashable values with the same length as ``values``
order : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
Example
-------
Adding TIP4P water bonds with a list of AtomGroups::
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import GRO
u = mda.Universe(GRO)
sol = u.select_atoms('resname SOL')
ow_hw1 = sol.select_atoms('name OW or name HW1').split('residue')
ow_hw2 = sol.select_atoms('name OW or name HW2').split('residue')
ow_mw = sol.select_atoms('name OW or name MW').split('residue')
u.add_bonds(ow_hw1 + ow_hw2 + ow_mw)
You can only add bonds from the same Universe. If you would like to add
AtomGroups, Bonds, or a TopologyGroup from a different Universe, convert
them to indices first. ::
from MDAnalysis.tests.datafiles import PSF
u2 = mda.Universe(PSF)
# assuming you have already added bonds to u
u2.add_bonds(u.bonds.to_indices())
.. versionadded:: 1.0.0
"""
self._add_topology_objects('bonds', values, types=types,
guessed=guessed, order=order)
self._invalidate_bond_related_caches()
def _invalidate_bond_related_caches(self):
"""
Invalidate caches related to bonds and fragments.
This should be called whenever the Universe's bonds are modified.
.. versionadded: 2.8.0
"""
# Invalidate bond-related caches
self._cache.pop('fragments', None)
self._cache['_valid'].pop('fragments', None)
self._cache['_valid'].pop('fragindices', None)
[docs]
def add_angles(self, values, types=None, guessed=False):
"""Add new Angles to this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Angles; or TopologyGroup
An iterable of: tuples of 3 atom indices, or AtomGroups with 3 atoms,
or Angles. If every value is a Angle, all
keywords are ignored.
If AtomGroups, Angles, or a TopologyGroup are passed,
they *must* be from the same Universe.
types : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
guessed : bool or iterable (optional, default False)
bool, or an iterable of hashable values with the same length as ``values``
.. versionadded:: 1.0.0
"""
self._add_topology_objects('angles', values, types=types,
guessed=guessed)
[docs]
def add_dihedrals(self, values, types=None, guessed=False):
"""Add new Dihedrals to this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Dihedrals; or TopologyGroup
An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms,
or Dihedrals. If every value is a Dihedral, all
keywords are ignored.
If AtomGroups, Dihedrals, or a TopologyGroup are passed,
they *must* be from the same Universe.
types : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
guessed : bool or iterable (optional, default False)
bool, or an iterable of hashable values with the same length as ``values``
.. versionadded:: 1.0.0
"""
self._add_topology_objects('dihedrals', values, types=types,
guessed=guessed)
[docs]
def add_impropers(self, values, types=None, guessed=False):
"""Add new Impropers to this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Impropers; or TopologyGroup
An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms,
or Impropers. If every value is an Improper, all
keywords are ignored.
If AtomGroups, Impropers, or a TopologyGroup are passed,
they *must* be from the same Universe.
types : iterable (optional, default None)
None, or an iterable of hashable values with the same length as ``values``
guessed : bool or iterable (optional, default False)
bool, or an iterable of hashable values with the same length as ``values``
.. versionadded:: 1.0.0
"""
self._add_topology_objects('impropers', values, types=types,
guessed=guessed)
def _delete_topology_objects(self, object_type, values):
"""Delete TopologyObjects from this Universe
Parameters
----------
object_type : {'bonds', 'angles', 'dihedrals', 'impropers'}
The type of TopologyObject to delete.
values : iterable of tuples, AtomGroups, or TopologyObjects; or TopologyGroup
An iterable of: tuples of atom indices, or AtomGroups,
or TopologyObjects.
If AtomGroups, TopologyObjects, or a TopologyGroup are passed,
they *must* be from the same Universe.
.. versionadded:: 1.0.0
"""
indices = []
for x in values:
if isinstance(x, (AtomGroup, TopologyObject)):
if x.universe is not self:
err_msg = 'Cannot delete {} from different Universes.'
raise ValueError(err_msg.format(object_type))
indices.append(x.indices)
else:
indices.append(x)
try:
attr = getattr(self._topology, object_type)
except AttributeError:
raise ValueError('There are no {} to delete'.format(object_type))
attr._delete_bonds(indices)
[docs]
def delete_bonds(self, values):
"""Delete Bonds from this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Bonds; or TopologyGroup
An iterable of: tuples of 2 atom indices, or AtomGroups with 2 atoms,
or Bonds.
If AtomGroups, Bonds, or a TopologyGroup are passed,
they *must* be from the same Universe.
Example
-------
Deleting bonds from a Universe::
import MDAnalysis as mda
from MDAnalysis.tests.datafiles import PSF
u = mda.Universe(PSF)
# delete first 5 bonds
u.delete_bonds(u.bonds[:5])
If you are deleting bonds in the form of AtomGroups, Bonds, or a
TopologyGroup, they must come from the same Universe. If you want to
delete bonds from another Universe, convert them to indices first. ::
from MDAnalysis.tests.datafiles import PDB
u2 = mda.Universe(PDB)
u.delete_bonds(u2.bonds.to_indices())
.. versionadded:: 1.0.0
"""
self._delete_topology_objects('bonds', values)
self._invalidate_bond_related_caches()
[docs]
def delete_angles(self, values):
"""Delete Angles from this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Angles; or TopologyGroup
An iterable of: tuples of 3 atom indices, or AtomGroups with 3 atoms,
or Angles.
If AtomGroups, Angles, or a TopologyGroup are passed,
they *must* be from the same Universe.
.. versionadded:: 1.0.0
"""
self._delete_topology_objects('angles', values)
[docs]
def delete_dihedrals(self, values):
"""Delete Dihedrals from this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Dihedrals; or TopologyGroup
An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms,
or Dihedrals.
If AtomGroups, Dihedrals, or a TopologyGroup are passed,
they *must* be from the same Universe.
.. versionadded:: 1.0.0
"""
self._delete_topology_objects('dihedrals', values)
[docs]
def delete_impropers(self, values):
"""Delete Impropers from this Universe.
Parameters
----------
values : iterable of tuples, AtomGroups, or Impropers; or TopologyGroup
An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms,
or Impropers.
If AtomGroups, Angles, or a TopologyGroup are passed,
they *must* be from the same Universe.
.. versionadded:: 1.0.0
"""
self._delete_topology_objects('impropers', values)
# TODO: Maybe put this as a Bond attribute transplant
# Problems: Can we transplant onto Universe?
# Probably a smarter way to do this too, could generate
# these on demand *per atom*.
# Wouldn't then need the Universe linkage here
#
# Alternate idea: Bonds Attribute generates a Fragments
# Attribute (ie, 2 for the price of 1)
# Fragments then gets its own Class/namespace/jazz.
@property
@cached('fragments')
def _fragdict(self):
"""
.. versionadded:: 0.9.0
.. versionchanged:: 0.16.0
Fragment atoms are sorted by their index, and framgents are sorted
by their first atom index so their order is predictable.
.. versionchanged:: 0.19.0
Uses faster C++ implementation
.. versionchanged:: 0.20.0
* _fragdict keys are now atom indices instead of Atoms
* _fragdict items are now a namedtuple ``fraginfo(ix, fragment)``
storing the fragindex ``ix`` along with the fragment.
"""
atoms = self.atoms.ix
bonds = self.atoms.bonds.to_indices()
frag_indices = find_fragments(atoms, bonds)
frags = tuple([AtomGroup(np.sort(ix), self) for ix in frag_indices])
fragdict = {}
fraginfo = collections.namedtuple('fraginfo', 'ix, fragment')
for i, f in enumerate(frags):
for a in f:
fragdict[a.ix] = fraginfo(i, f)
return fragdict
[docs]
@classmethod
def from_smiles(cls, smiles, sanitize=True, addHs=True,
generate_coordinates=True, numConfs=1,
rdkit_kwargs={}, **kwargs):
"""Create a Universe from a SMILES string with rdkit
Parameters
----------
smiles : str
SMILES string
sanitize : bool (optional, default True)
Toggle the sanitization of the molecule
addHs : bool (optional, default True)
Add all necessary hydrogens to the molecule
generate_coordinates : bool (optional, default True)
Generate 3D coordinates using RDKit's
:func:`AllChem.EmbedMultipleConfs` function. Requires adding
hydrogens with the `addHs` parameter
numConfs : int (optional, default 1)
Number of frames to generate coordinates for. Ignored if
``generate_coordinates=False``
rdkit_kwargs : dict (optional)
Other arguments passed to the RDKit :func:`EmbedMultipleConfs`
function
kwargs : dict
Parameters passed on Universe creation
Returns
-------
universe : Universe
contains atom names and topology information (bonds) derived from
the input SMILES string; coordinates are included if
`generate_coordinates` was set to ``True``
Examples
--------
To create a Universe with 10 conformers of ethanol:
>>> from rdkit.Chem import AllChem
>>> u = mda.Universe.from_smiles('CCO', numConfs=10)
>>> u
<Universe with 9 atoms>
>>> u.trajectory
<RDKitReader with 10 frames of 9 atoms>
To use a different conformer generation algorithm, like ETKDGv3:
>>> u = mda.Universe.from_smiles('CCO', rdkit_kwargs=dict(
... params=AllChem.ETKDGv3()))
>>> u.trajectory
<RDKitReader with 1 frames of 9 atoms>
.. versionadded:: 2.0.0
"""
try:
from rdkit import Chem
from rdkit.Chem import AllChem
except ImportError as e:
raise ImportError(
"Creating a Universe from a SMILES string requires RDKit but "
"it does not appear to be installed") from e
mol = Chem.MolFromSmiles(smiles, sanitize=sanitize)
if mol is None:
raise SyntaxError('Error while parsing SMILES {0}'.format(smiles))
if addHs:
mol = Chem.AddHs(mol)
if generate_coordinates:
if not addHs:
raise ValueError("Generating coordinates requires adding "
"hydrogens with `addHs=True`")
numConfs = rdkit_kwargs.pop("numConfs", numConfs)
if not (isinstance(numConfs, int) and numConfs > 0):
raise SyntaxError("numConfs must be a non-zero positive "
"integer instead of {0}".format(numConfs))
AllChem.EmbedMultipleConfs(mol, numConfs, **rdkit_kwargs)
return cls(mol, **kwargs)
[docs]
def guess_TopologyAttrs(
self, context=None, to_guess=None, force_guess=None,
error_if_missing=True, **kwargs
):
"""
Guess and add attributes through a specific context-aware guesser.
Parameters
----------
context: str or :mod:`Guesser<MDAanalysis.guesser>` class
For calling a matching guesser class for this specific context
to_guess: Optional[list[str]]
TopologyAttrs to be guessed. These TopologyAttrs will be wholly
guessed if they don't exist in the Universe. If they already exist in
the Universe, only empty or missing values will be guessed.
.. warning::
In MDAnalysis 2.x, types and masses are being automatically guessed
if they are missing (``to_guess=('types, 'masses')``).
However, starting with release 3.0 **no guessing will be done
by default** and it will be up to the user to request guessing
using ``to_guess`` and ``force_guess``.
force_guess: Optional[list[str]]
TopologyAttrs in this list will be force guessed. If the
TopologyAttr does not already exist in the Universe, this has no
effect. If the TopologyAttr does already exist, all values will
be overwritten by guessed values.
error_if_missing: bool
If `True`, raise an error if the guesser cannot guess the attribute
due to missing TopologyAttrs used as the inputs for guessing.
If `False`, a warning will be raised instead.
Errors will always be raised if an attribute is in the
``force_guess`` list, even if this parameter is set to False.
**kwargs: extra arguments to be passed to the guesser class
Examples
--------
To guess ``masses`` and ``types`` attributes::
u.guess_TopologyAttrs(context='default', to_guess=['masses', 'types'])
.. versionadded:: 2.8.0
"""
if not context:
context = self._context
# update iteratively to avoid multiple kwargs clashing
guesser_kwargs = {}
guesser_kwargs.update(self._kwargs)
guesser_kwargs.update(kwargs)
guesser = get_guesser(context, self.universe, **guesser_kwargs)
self._context = guesser
if to_guess is None:
to_guess = []
if force_guess is None:
force_guess = []
total_guess = list(to_guess) + list(force_guess)
# Removing duplicates from the guess list while keeping attributes
# order as it is more convenient to guess attributes
# in the same order that the user provided
total_guess = list(dict.fromkeys(total_guess))
# Set of all Connectivity related attribute names
# used to special case attribute replacement after calling the guesser
objects = set(
topattr.attrname for topattr in _TOPOLOGY_ATTRS.values()
if issubclass(topattr, _Connection)
)
# Checking if the universe is empty to avoid errors
# from guesser methods
if self._topology.n_atoms > 0:
topology_attrs = [att.attrname for att in
self._topology.read_attributes]
common_attrs = set(to_guess) & set(topology_attrs)
common_attrs = ", ".join(attr for attr in common_attrs)
if len(common_attrs) > 0:
logger.info(
f'The attribute(s) {common_attrs} have already been read '
'from the topology file. The guesser will '
'only guess empty values for this attribute, '
'if any exists. To overwrite it by completely '
'guessed values, you can pass the attribute to'
' the force_guess parameter instead of '
'the to_guess one')
for attr in total_guess:
if guesser.is_guessable(attr):
fg = attr in force_guess
try:
values = guesser.guess_attr(attr, fg)
except NoDataError as e:
if error_if_missing or fg:
raise e
else:
warnings.warn(str(e))
continue
# None indicates no additional guessing was done
if values is None:
continue
if attr in objects:
# delete existing connections if they exist
if fg and hasattr(self.atoms, attr):
group = getattr(self.atoms, attr)
self._delete_topology_objects(attr, group)
# this method appends any new bonds in values to existing bonds
self._add_topology_objects(
attr, values, guessed=True)
if attr == "bonds":
self._invalidate_bond_related_caches()
else:
guessed_attr = _TOPOLOGY_ATTRS[attr](values, True)
self.add_TopologyAttr(guessed_attr)
logger.info(
f'attribute {attr} has been guessed'
' successfully.')
else:
raise ValueError(f'{context} guesser can not guess the'
f' following attribute: {attr}')
else:
warnings.warn('Can not guess attributes '
'for universe with 0 atoms')
[docs]
def Merge(*args):
"""Create a new new :class:`Universe` from one or more
:class:`~MDAnalysis.core.groups.AtomGroup` instances.
Parameters
----------
*args: :class:`~MDAnalysis.core.groups.AtomGroup`
One or more AtomGroups.
Returns
-------
universe: :class:`Universe`
Raises
------
ValueError
Too few arguments or an AtomGroup is empty and
TypeError
Arguments are not :class:`AtomGroup` instances.
Notes
-----
The resulting :class:`Universe` will only inherit the common topology
attributes that all merged universes share.
:class:`AtomGroup` instances can come from different Universes, or can come
directly from a :meth:`~Universe.select_atoms` call.
:class:`Merge` can also be used with a single :class:`AtomGroup` if the
user wants to, for example, re-order the atoms in the :class:`Universe`.
If multiple :class:`AtomGroup` instances from the same :class:`Universe`
are given, the merge will first simply "add" together the
:class:`AtomGroup` instances.
Merging does not create a full trajectory but only a single structure even
if the input consists of one or more trajectories. However, one can use
the :class:`~MDAnalysis.coordinates.memory.MemoryReader` to construct a
trajectory for the new Universe as described under
:ref:`creating-in-memory-trajectory-label`.
Example
-------
In this example, protein, ligand, and solvent were externally prepared in
three different PDB files. They are loaded into separate :class:`Universe`
objects (where they could be further manipulated, e.g. renumbered,
relabeled, rotated, ...) The :func:`Merge` command is used to combine all
of them together::
u1 = Universe("protein.pdb")
u2 = Universe("ligand.pdb")
u3 = Universe("solvent.pdb")
u = Merge(u1.select_atoms("protein"), u2.atoms, u3.atoms)
u.atoms.write("system.pdb")
The complete system is then written out to a new PDB file.
.. versionchanged:: 0.9.0
Raises exceptions instead of assertion errors.
.. versionchanged:: 0.16.0
The trajectory is now a
:class:`~MDAnalysis.coordinates.memory.MemoryReader`.
"""
from ..topology.base import squash_by
if len(args) == 0:
raise ValueError("Need at least one AtomGroup for merging")
for a in args:
if not isinstance(a, groups.AtomGroup):
raise TypeError(repr(a) + " is not an AtomGroup")
for a in args:
if len(a) == 0:
raise ValueError("cannot merge empty AtomGroup")
# Create a new topology using the intersection of topology attributes
blank_topology_attrs = set(dir(Topology(attrs=[])))
common_attrs = set.intersection(*[set(dir(ag.universe._topology))
for ag in args])
tops = set(['bonds', 'angles', 'dihedrals', 'impropers'])
attrs = []
# Create set of attributes which are array-valued and can be simply
# concatenated together
common_array_attrs = common_attrs - blank_topology_attrs - tops
# Build up array-valued topology attributes including only attributes
# that all arguments' universes have
for attrname in common_array_attrs:
for ag in args:
attr = getattr(ag, attrname)
attr_class = type(getattr(ag.universe._topology, attrname))
if issubclass(attr_class, AtomAttr):
pass
elif issubclass(attr_class, ResidueAttr):
attr = getattr(ag.residues, attrname)
elif issubclass(attr_class, SegmentAttr):
attr = getattr(ag.segments, attrname)
else:
raise NotImplementedError("Don't know how to handle"
" TopologyAttr not subclassed"
" from AtomAttr, ResidueAttr,"
" or SegmentAttr.")
if type(attr) != np.ndarray:
raise TypeError('Encountered unexpected topology '
'attribute of type {}'.format(type(attr)))
try:
attr_array.extend(attr)
except NameError:
attr_array = list(attr)
attrs.append(attr_class(np.array(attr_array, dtype=attr.dtype)))
del attr_array
# Build up topology groups including only those that all arguments'
# universes have
for t in (tops & common_attrs):
offset = 0
bondidx = []
types = []
for ag in args:
# create a mapping scheme for this atomgroup
mapping = {a.index: i for i, a in enumerate(ag, start=offset)}
offset += len(ag)
tg = getattr(ag, t)
bonds_class = type(getattr(ag.universe._topology, t))
# Create a topology group of only bonds that are within this ag
# ie we don't want bonds that extend out of the atomgroup
tg = tg.atomgroup_intersection(ag, strict=True)
# Map them so they refer to our new indices
new_idx = [tuple([mapping[x] for x in entry]) for entry in tg.indices]
bondidx.extend(new_idx)
if hasattr(tg, '_bondtypes'):
types.extend(tg._bondtypes)
else:
types.extend([None]*len(tg))
if any(t is None for t in types):
attrs.append(bonds_class(bondidx))
else:
types = np.array(types, dtype='|S8')
attrs.append(bonds_class(bondidx, types))
# Renumber residue and segment indices
n_atoms = sum([len(ag) for ag in args])
residx = []
segidx = []
res_offset = 0
seg_offset = 0
for ag in args:
# create a mapping scheme for this atomgroup's parents
res_mapping = {r.resindex: i for i, r in enumerate(ag.residues,
start=res_offset)}
seg_mapping = {r.segindex: i for i, r in enumerate(ag.segments,
start=seg_offset)}
res_offset += len(ag.residues)
seg_offset += len(ag.segments)
# Map them so they refer to our new indices
residx.extend([res_mapping[x] for x in ag.resindices])
segidx.extend([seg_mapping[x] for x in ag.segindices])
residx = np.array(residx, dtype=np.int32)
segidx = np.array(segidx, dtype=np.int32)
_, _, [segidx] = squash_by(residx, segidx)
n_residues = len(set(residx))
n_segments = len(set(segidx))
top = Topology(n_atoms, n_residues, n_segments,
attrs=attrs,
atom_resindex=residx,
residue_segindex=segidx)
# Create and populate a universe
try:
#Create universe with coordinates if they exists in args
coords = np.vstack([a.positions for a in args])
u = Universe(top, coords[None, :, :],
format=MDAnalysis.coordinates.memory.MemoryReader)
except AttributeError:
#Create universe without coordinates if they dont exists in args
u = Universe(top)
return u