Source code for MDAnalysis.core.AtomGroup

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"""
Fundamental building blocks --- :mod:`MDAnalysis.core.AtomGroup`
================================================================

The most important data structure in MDAnalysis is the
:class:`AtomGroup`, which contains :class:`Atom` instances.

A :class:`Universe` is the user-visible entry point and collects all
information needed to analyze a structure or a whole trajectory.

Segments and residues are a way to refer to a collection of atoms. By
convention, a :class:`Residue` is a single amino acid, or a water
molecule, ion, or ligand. A :class:`Segment` is a collection of
residues such as a whole protein or a chain in a protein or all the
water in the system.

Class Hierarchy
---------------

A :class:`Universe` contains Segments, which contain Residues, which
contain Atoms; all containers are derived from :class:`AtomGroup`, and
thus one can always analyze them as a collection of atoms, independent
of the hierarchical level.

Each :class:`Atom` can only belong to a single :class:`Residue`, and a
:class:`Residue` belongs to one specific :class:`Segment`. This
hierarchy can be described as ::

    Segment > Residue > Atom

Depending on the use case, it can be more convenient to access data
on, for instance, the basis of residues than atoms, or to write out
individual chains (segments) of a protein. MDAnalysis simply provides
access to these groupings and keeps track of where an atom
belongs. Each object provides three attributes (:attr:`~AtomGroup.atoms`,
:attr:`~AtomGroup.residues` or :attr:`~Atom.residue`, :attr:`~AtomGroup.segments` or
:attr:`~Atom.segment`) that give access to the tiers in the hierarchy
that the object belongs to.


Manipulating atoms, residues, and segments
------------------------------------------

When working with MDAnalysis it is useful to remember that the fundamental
object is the :class:`Atom`. Each particle in the topology is represented by
exactly one :class:`Atom` instance. One :class:`Atom`, however, can be a member
of multiple :class:`AtomGroup` collections, for instance from different
selections even though they all refer to the *same* :class:`Atom` object. Thus,
changing a property of a specific and :class:`Atom` in one :class:`AtomGroup`
changes it "everywhere".

The same is mostly true for :class:`Residue` instances although they are
derived from :class:`Atom` instances: all :class:`Atom` objects with the same
:attr:`Atom.resid` are bundled into a single :class:`Residue` with
:class:`Residue.id` = *resid*. This means that just changing, say, the residue
name with a command such as ::

  >>> r = u.select_atoms("resid 99").residues[0]
  >>> print(r)
  <Residue 'ALA', 99>
  >>> r.name = "UNK"
  >>> print(r)
  <Residue 'UNK', 99>
  >>> rnew = u.select_atoms("resid 99").residues[0]
  >>> print(rnew)
  <Residue 'UNK', 99>

will typically work as expected. When working with collections such as
:class:`AtomGroup` or :class:`ResidueGroup` it is generally better to use
properties such as :attr:`AtomGroup.resnames` or :attr:`ResidueGroup.resnames`
to modify their items' attributes.

There are two cases when it is very important to use these collective
properties:

* changing *resid*: :attr:`AtomGroup.resids` and :attr:`ResidueGroup.resids`
* changing *segid*: :attr:`AtomGroup.segids` and :attr:`ResidueGroup.segids`

Because residues are determined by the :attr:`Atom.resid` and segments by
:attr:`Atom.segid`, the above properties take extra care to rebuild the list of
segments and residues. Alternatively, the same effect can be obtained using
the corresponding setter method, e.g. :meth:`AtomGroup.set_resids`.

.. Note::

   Setting any of
   :attr:`AtomGroup.resids`, :attr:`ResidueGroup.resids`,
   :attr:`AtomGroup.segids`, :attr:`ResidueGroup.segids`
   can change the topology: they can split or merge residues or segments.

Splitting/merging of residues is probably not very useful because no chemical
rearrangements are carried out. Manipulating segments might be more useful in
order to add additional structure to a :class:`Universe` and provide instant
segment selectors for interactive work::

  u.select_atoms("protein").set_segids("protein")
  u.select_atoms("resname POPE or resname POPC").set_segids("lipids")
  u.select_atoms("resname SOL").set_segids("water")
  u.select_atoms("resname NA or resname CL").set_segids("ions")

  u.protein.n_residues
  water_oxygens = u.water.OW

The setter methods have the additional advantage that they can assign
lists. For instance, many MD codes number residues consecutively starting from
1. However, the original structure might be missing a few atoms at the
N-terminus. Let's say that the first residue is really residue 10. In order to
store the canonical residue IDs ("resnum") one could the use ::

  protein = u.select_atoms("protein").residues
  protein.set_resnums(protein.resnums + 9)

One can then use ``protein.select("resnum 42")`` to select the residue that has
the canonical residue id 42 (instead of ``resid 33``).

One can also read the resids directly from an original PDB file::

  orig = MDAnalysis.Universe("2jln.pdb")
  protein.set_resnums(orig.select_atoms("protein").resids)


Working with Topologies
-----------------------

If the topology file given to the Universe had bonding information then this
will have been loaded into the Universe as :attr:`Universe.bonds`
:attr:`Universe.angles` :attr:`Universe.dihedrals` and :attr:`Universe.impropers`.


If your topology file does not have this information, it is still possible
to construct it based on the positions of the atoms and assumed vdw radii
for these atoms.  See :meth:`MDAnalysis.AtomGroup.guess_bonds` and
:func:`MDAnalysis.topology.core.guess_bonds` for details.

This Topology information is stored in :class:`MDAnalysis.core.topologyobjects.TopologyGroup`
objects.  These are designed to be analogous to the AtomGroup container for Atoms.

For examples working with a box of ethanol::

    >>> import MDAnalysis as mda
    >>> u = mda.Universe('ethanol.gro', guess_bonds=True)
    >>> u.bonds
    <TopologyGroup containing 11784 Bonds>
    >>> u.bonds.types()  # view available types
    [('O', 'H'), ('C', 'O'), ('C', 'H'), ('C', 'C')]
    >>> u.bonds.select_bonds(('C', 'O'))  # return all C-O bonds from the group
    <TopologyGroup containing 1473 Bonds>

Bonds are categorised based on the types of atoms.  This is done in a way
so that type (a, b, c) is equivalent to (c, b, a) ie. bonds are reversible.
For example::

    >>> u.angles.types()
    [('C', 'C', 'H'),
     ('H', 'C', 'H'),
     ('C', 'O', 'H'),
     ('C', 'C', 'O'),
     ('H', 'C', 'O')]

There are only C-C-H bonds and no H-C-C bonds.  Selection however is
aware that sometimes types are reversed::

    >>> u.angles.select_bonds(('H', 'C', 'C'))  # note reversal of type
    <TopologyGroup containing 7365 Angles>

TopologyGroups can be combined and indexed::

    >>> tg = u.angles.select_bonds(('C', 'C', 'O')) + u.angles.select_bonds(('C', 'O', 'H'))
    >>> tg.types()
    [('C', 'O', 'H'), ('C', 'C', 'O')]
    >>> tg[:100]
    <TopologyGroup containing 100 Angles>

Finally, TopologyGroups are linked to some fast Cython calculation methods to
determine bond lengths and angle sizes::

    >>> tg.values()
    array([ 1.88042373,  1.95928987,  1.74770012, ...,  1.79306789,
            1.95522678,  1.88881045])


Combining objects: system building
----------------------------------

It is often convenient to combined multiple groups of atoms into a single
object. If they are contained in a single :class:`Universe` then the methods
described above (especially manipulating the segments) might be
useful. However, if the atoms reside in different universes, the :func:`Merge`
function can be used.

Merging
~~~~~~~

In the following example for :func:`Merge`, 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::

    import MDAnalysis
    u1 = MDAnalysis.Universe("protein.pdb")
    u2 = MDAnalysis.Universe("ligand.pdb")
    u3 = MDAnalysis.Universe("solvent.pdb")
    u = MDAnalysis.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.

Replicating
~~~~~~~~~~~

It is also possible to replicate a molecule to build a system with
multiple copies of the same molecule. In the example, we replicate an
AdK molecule and then translate and rotate the second copy::

    import MDAnalysis; from MDAnalysis.tests.datafiles import *
    u = MDAnalysis.Universe(PSF, DCD)
    p = u.select_atoms("protein")
    m = MDAnalysis.Merge(p,p)

    # now renumber resids and segids for each copy

    # first copy of the protein (need to use atom indices because currently that's the only reliable property in the
    merged universe)
    p1 = m.select_atoms("bynum 1:3341")
    # second copy
    p2 = m.select_atoms("bynum 3342:6682")

    p1.set_segid("A")
    p2.set_segid("B")
    p2.residues.set_resid(p2.residues.resids + p1.residues.resids[-1])  # increment resids for p2 with the last
    resid from p1

    # you must regenerate the selections after modifying them (see notes in the docs!)
    # because the changed resids are not reflected in the selection (due to how residues are referenced internally)
    p1 = m.select_atoms("segid A")       # or as before:  m.select_atoms("bynum 1:3341")
    p2 = m.select_atoms("segid B")

    # rotate and translate
    p2.rotateby(180, [0,0,1])
    p2.translate([50,0,0])

Note that we have to manually set the residue numbers (resids) and
segment identifies because :func:`Merge` simply concatenates the
existing atoms and only ensures that all data structures are contained
in the new merged universe.


Classes and functions
---------------------

.. autoclass:: Universe
   :members:
.. autofunction:: Merge
.. autoclass:: AtomGroup
   :members:

   .. attribute:: _atoms

      immutable list of references to the atoms :class:`Atom` in the
      group

   .. automethod:: _rebuild_caches

   .. automethod:: _clear_caches

   .. automethod:: _fill_cache

.. autoclass:: Atom
   :members:

   .. attribute::     index

      atom index

   .. attribute::     segid

      name of the segment

   .. attribute::     resid

      residue number

   .. attribute::     resnum

      canonical residue number as, for instance, used in the original
      PDB file

      .. versionadded:: 0.7.4

   .. attribute::        resname

      residue name

   .. attribute::        residue

      :class:`Residue` object containing the atoms

   .. attribute::     id

      atom number inside the residue

   .. attribute::       name

      string, short name

   .. attribute::        type

      string or number (from force field), describing the atom type;
      stored as a string.

      .. versionchanged:: 0.7.6
         The :attr:`Atom.type` attribute is always stored as a string.

   .. attribute::        mass

      float, in `atomic mass units`_ (u)

   .. attribute::        charge

      float, in `electron charges`_ (*e*)

   .. attribute::        radius

      Born-radius for electrostatic calculations. (Only if read from a
      PQR file with the
      :class:`~MDAnalysis.coordinates.PQR.PQRReader`.)

   .. attribute::        altLoc

      Alternate location indicator (as used in `ATOM_` records in PDB
      files)

      .. versionadded:: 0.9.0

   .. attribute:: bonds

      A :class:`MDAnalysis.core.topologyobjects.TopologyGroup` of all
      :class:`~MDAnalysis.topogology.objects.Bond` instances that
      contains all the bonds that this atom participates in.

      .. versionadded:: 0.8.1

   .. attribute:: angles

      A :class:`MDAnalysis.core.topologyobjects.TopologyGroup` of all
      :class:`~MDAnalysis.topogology.objects.Angle` instances
      that contains all the angles that this atom participates in.

      .. versionadded:: 0.8.1

   .. attribute:: dihedrals

      A :class:`MDAnalysis.core.topologyobjects.TopologyGroup` of all
      :class:`~MDAnalysis.topogology.objects.Dihedral` instances
      that contains all the dihedrals that this atom
      participates in.

      .. versionadded:: 0.8.1

   .. attribute:: impropers

      A :class:`MDAnalysis.core.topologyobjects.TopologyGroup` of all
      :class:`MDAnalysis.core.topologyobjects.ImproperDihedral` instances
      that this atom is present in.

      .. versionadded:: 0.8.1

.. autoclass:: Residue
   :members:
.. autoclass:: ResidueGroup
   :members:
.. autoclass:: Segment
   :members:
.. autoclass:: SegmentGroup
   :members:

.. autofunction:: as_Universe
.. autoexception:: SelectionError
   :no-members:
.. autoexception:: SelectionWarning
   :no-members:
.. autoexception:: NoDataError
   :no-members:

.. _atomic mass units: http://physics.nist.gov/cgi-bin/cuu/Value?u
.. _electron charges: http://physics.nist.gov/cgi-bin/cuu/Value?e
.. _ATOM: http://www.wwpdb.org/documentation/format23/sect9.html#ATOM

"""
from __future__ import print_function, absolute_import

# Global imports
import warnings
import numpy as np
from numpy.linalg import eig
from numpy.lib.utils import deprecate
import itertools
from collections import defaultdict
import copy
import logging
import os.path
import weakref
import functools

# Local imports
import MDAnalysis
from .. import SelectionError, NoDataError, SelectionWarning
from ..lib import util
from ..lib import distances
from ..lib import mdamath
from ..lib import transformations
from ..lib.util import cached
from . import topologyobjects as top

logger = logging.getLogger("MDAnalysis.core.AtomGroup")


# Constant to translate the name of an Atom's property
# to the plural version, as found in AtomGroup
_PLURAL_PROPERTIES = {'index': 'indices',
                      'name': 'names',
                      'type': 'types',
                      'resname': 'resnames',
                      'resid': 'resids',
                      'segid': 'segids',
                      'mass': 'masses',
                      'charge': 'charges',
                      'radius': 'radii',
                      'bfactor': 'bfactors',
                      'resnum': 'resnums',
                      'altLoc': 'altLocs',
                      'serial': 'serials',
                      'value': 'values',
                      'occupancy': 'occupancies'}
# And the return route
_SINGULAR_PROPERTIES = {v: k for k, v in _PLURAL_PROPERTIES.items()}


@functools.total_ordering
[docs]class Atom(object): """A class representing a single atom. :class:`Atom` is the basic building block of all larger data structures in MDAnalysis, in particular of the :class:`AtomGroup`. An :class:`Atom` is typically generated by a :ref:`topology reader <Supported topology formats>` from :mod:`MDAnalysis.topology`. For performance reasons, only a predefined number of attributes are included (and thus it is not possible to add attributes "on the fly"; they have to be included in the class definition). An :class:`Atom` is bound to a particular :class:`Universe`, but via a weak reference only. This means that the :class:`Atom`, and any :class:`AtomGroup` it is in, are only relevant while the originating :class:`Universe` is in scope. .. versionchanged 0.9.0 Added fragment managed property. Changed bonds angles torsions impropers to be a managed property .. versionchanged 0.11.0 Changed references to :class:`Universe` to be weak. Renamed atom.number to atom.index Renamed atom.torsions to atom.dihedrals .. versionchanged:: 0.11.1 Added occupancy property. Can get and set. """ __slots__ = ( "index", "id", "name", "type", "resname", "resid", "segid", "mass", "charge", "residue", "segment", "_universe", "radius", "bfactor", "resnum", "serial", "altLoc") def __init__(self, index, name, type, resname, resid, segid, mass, charge, residue=None, segment=None, radius=None, bfactor=None, resnum=None, serial=None, altLoc=None, universe=None): self.index = index self.name = name self.altLoc = altLoc self.type = str(type) # always a string (needed for selections) self.resname = resname self.resid = resid self.resnum = resnum self.residue = residue # typically patched in later self.segid = segid self.segment = segment # typically patched in later self.mass = mass self.charge = charge self.radius = radius self.bfactor = bfactor self.serial = serial self._universe = universe def __repr__(self): return ("<Atom {idx}: {name} of type {t} of resname {rname}, " "resid {rid} and segid {sid}{altloc}>".format( idx=self.index + 1, name=self.name, t=self.type, rname=self.resname, rid=self.resid, sid=self.segid, altloc="" if not self.altLoc else " and altloc {0}".format(self.altLoc))) def __lt__(self, other): return self.index < other.index def __eq__(self, other): return self.index == other.index def __hash__(self): return hash(self.index) def __add__(self, other): if not isinstance(other, (Atom, AtomGroup)): raise TypeError('Can only add Atoms or AtomGroups (not "{0}")' ' to Atom'.format(other.__class__.__name__)) if isinstance(other, Atom): return AtomGroup([self, other]) else: return AtomGroup([self] + other._atoms) @property def number(self): """The index of this atom""" return self.index @property def pos(self): """coordinates of the atom Get the current cartesian coordinates of the atom (read-only). .. deprecated:: 0.8 use :attr:`position` """ return self.position @property def position(self): """coordinates of the atom Get the current cartesian coordinates of the atom. :Returns: a (3,) shape numpy array """ return self.universe.coord.positions[self.index] # internal numbering starts at 0 @position.setter def position(self, coords): """ Set the current cartesian coordinates of the atom. @param coords: a 1x3 numpy array of {x,y,z} coordinates, or optionally a single scalar if you should want to set all coordinates to the same value. """ self.universe.coord.positions[self.index, :] = coords # internal numbering starts at 0 @property def velocity(self): """Current velocity of the atom. :Returns: a (3,) shape numpy array A :exc:`~MDAnalysis.NoDataError` is raised if the trajectory does not contain velocities. .. versionadded:: 0.7.5 """ # TODO: Remove error checking here (and all similar below) # and add to Timestep try: return self.universe.coord.velocities[self.index] except (AttributeError, NoDataError): raise NoDataError("Timestep does not contain velocities") @velocity.setter def velocity(self, vals): """Set the current velocity of the atom. A :exc:`~MDAnalysis.NoDataError` is raised if the trajectory does not contain velocities. .. versionadded:: 0.9.2 """ try: self.universe.coord.velocities[self.index] = vals except (AttributeError, NoDataError): raise NoDataError("Timestep does not contain velocities") @property def occupancy(self): """Access occupancy values. If available can have a value between 0 and 1 Returns ------- float occupancy of Atom .. versionadded:: 0.11.1 """ try: return self.universe.coord.data['occupancy'][self.index] except KeyError: raise NoDataError('Timestep does not contain occupancy') @occupancy.setter def occupancy(self, _occupancy): """Set occupancy for an atom If no occupancies are set in the universe of the atom the occupancy of the other atoms will be set to 1. """ try: self.universe.coord.data['occupancy'][self.index] = _occupancy except KeyError: n_atoms = self.universe.coord.n_atoms self.universe.coord.data['occupancy'] = np.ones(n_atoms) self.universe.coord.data['occupancy'][self.index] = _occupancy @property def force(self): """Current force of the atom. :Returns: a (3,) shape numpy array A :exc:`~MDAnalysis.NoDataError` is raised if the trajectory does not contain velocities. .. versionadded:: 0.9.2 """ try: return self.universe.coord.forces[self.index] except (AttributeError, NoDataError): raise NoDataError("Timestep does not contain forces") @force.setter def force(self, vals): """Set the current force of the atom. .. versionadded:: 0.9.2 """ try: self.universe.coord.forces[self.index] = vals except (AttributeError, NoDataError): raise NoDataError("Timestep does not contain forces")
[docs] def centroid(self): """The centroid of an atom is its position, :attr:`Atom.position`.""" # centroid exists for compatibility with AtomGroup return self.position
@property def universe(self): """A pointer back to the Universe of this Atom""" if self._universe is None: raise NoDataError("This Atom does not belong to a Universe") else: return self._universe @universe.setter def universe(self, new): self._universe = new @property def bonded_atoms(self): """An AtomGroup of the Atoms that this Atom is bonded to. .. versionadded:: 0.9 """ return AtomGroup([b.partner(self) for b in self.bonds]) # The following look up a dictionary stored in the Universe. # These dictionaries are lazily built @property def fragment(self): """The fragment that this Atom is part of .. versionadded:: 0.9.0 """ return self.universe._fragmentDict[self] @property def bonds(self): """A TopologyGroup of the bonds that this Atom is in .. versionchanged:: 0.9.0 Changed to managed property """ return top.TopologyGroup(self.universe._bondDict[self]) @property def angles(self): """A TopologyGroup of the angles that this Atom is in .. versionchanged:: 0.9.0 Changed to managed property """ return top.TopologyGroup(self.universe._angleDict[self]) @property def dihedrals(self): """A TopologyGroup of the dihedrals that this Atom is in .. versionchanged:: 0.9.0 Changed to managed property .. versionchanged:: 0.11.0 Renamed to dihedrals (was torsions) """ return top.TopologyGroup(self.universe._dihedralDict[self]) @property def impropers(self): """A TopologyGroup of the improper dihedrals that this Atom is in .. versionchanged:: 0.9.0 Changed to managed property """ return top.TopologyGroup(self.universe._improperDict[self])
[docs]class AtomGroup(object): """A group of atoms. ag = universe.select_atoms(atom-list) The AtomGroup contains a list of atoms; typically, a AtomGroup is generated from a selection. It is build from any list-like collection of :class:`Atom` instances. It is also possible to create an empty AtomGroup from an empty list. An AtomGroup can be indexed and sliced like a list:: ag[0], ag[-1] will return the first and the last :class:`Atom` in the group whereas the slice :: ag[0:6:2] returns every second element, corresponding to indices 0, 2, and 4. It also supports "advanced slicing" when the argument is a :class:`numpy.ndarray` or a :class:`list`:: aslice = [0, 3, -1, 10, 3] ag[aslice] will return a new :class:`AtomGroup` containing (ag[0], ag[3], ag[-1], ag[10], ag[3]). .. Note:: AtomGroups originating from a selection are sorted and duplicate elements are removed. This is not true for AtomGroups produced by slicing. Thus slicing can be used when the order of atoms is crucial (for instance, in order to define angles or dihedrals). Atoms can also be accessed in a Pythonic fashion by using the atom name as an attribute. For instance, :: ag.CA will provide a :class:`AtomGroup` of all CA atoms in the group. These *instant selector* attributes are auto-generated for each atom name encountered in the group. .. Note:: The name-attribute instant selector access to atoms is mainly meant for quick interactive work. Thus it either returns a single :class:`Atom` if there is only one matching atom, *or* a new :class:`AtomGroup` for multiple matches. This makes it difficult to use the feature consistently in scripts but it is much better for interactive work. AtomGroup instances are bound to a :class:`Universe`, but only through the weak reference :class:`Atom` has. The connection is lost as soon as the :class:`Universe` goes out of scope. AtomGroups can also be pickled and unpickled. When pickling, the Atom indices are serialized alongside the Universe number-of-atoms, and topology and trajectory filenames. When unpickling, all built Universes will be searched for one with matching number-of-atoms and filenames. Finer control over which :class:`Universe` gets chosen to base the unpickling on can be exerted using the *is_anchor* and *anchor_name* flags upon Universe creation or the methods/attributes :meth:`Universe.make_anchor`, :meth:`Universe.remove_anchor`, and :attr:`Universe.anchor_name`. .. rubric:: References for analysis methods .. [Dima2004] Dima, R. I., & Thirumalai, D. (2004). Asymmetry in the shapes of folded and denatured states of proteins. *J Phys Chem B*, 108(21), 6564-6570. doi:`10.1021/jp037128y`_ .. _10.1021/jp037128y: http://dx.doi.org/10.1021/jp037128y .. SeeAlso:: :class:`Universe` .. versionchanged:: 0.7.6 An empty AtomGroup can be created and no longer raises a :exc:`NoDataError`. .. versionchanged:: 0.9.0 The size at which cache is used for atom lookup is now stored as variable _atomcache_size within the class. Added fragments manged property. Is a lazily built, cached entry, similar to residues. .. versionchanged:: 0.11.0 AtomGroups can now be pickled and unpickled provided compatible Universes are available. The follow methods were changed to properties: ``indices``, ``masses``, ``charges``, ``names``, ``types``, ``radii``, ``resids``, ``resnames``, ``resnums``, ``segids``. Added ``altLocs`` and ``serials`` properties and setters. ``Torsions`` and ``torsion`` renamed to ``dihedral``. The ``bond``, ``angle``, ``dihedral`` and ``improper`` methods were removed and replaced with properties of the same name which return the corresponding object. Deprecated ``selectAtoms`` in favour of ``select_atoms``. Setters are now plural to match property names. Properties referring to residue (``resids``, ``resnames``, ``resnums``) or segment [``segids``] properties now yield arrays of length equal to ``n_atoms`` .. versionchanged:: 0.11.1 Added occupancies property """ # for generalized __getitem__ __iter__ and __len__ # (override _containername for ResidueGroup and SegmentGroup) _containername = "_atoms" _atomcache_size = 10000 def __init__(self, atoms): if len(atoms) > 0: # __atoms property is effectively readonly # check that atoms is indexable: try: atoms[0] self.__atoms = atoms except TypeError: self.__atoms = list(atoms) # sanity check if not isinstance(self.__atoms[0], Atom): raise TypeError("atoms must be a Atom or a list of Atoms.") else: # empty AtomGroup self.__atoms = [] # managed timestep object self._ts = None # caches: # - built on the fly when they are needed # - delete entry to invalidate self._cache = dict() # for generalized __getitem__ (override _containername for ResidueGroup and SegmentGroup) self._container = getattr(self, self._containername) # Define the Class that gets returned by getitem # Override this where return Class differs from Self (ie slicing Residue) self._cls = self.__class__
[docs] def _rebuild_caches(self): """Rebuild all AtomGroup caches. A number of lists and attributes are cached. These caches are lazily built the first time they are needed. When editing the topology it might happen that not all caches were synced properly (even though that this is supposed to happen eventually). In this case the user can manually force a complete cache rebuild. Currently the following caches are used: * atoms (for "in" lookup); cache is only built for large systems with > 10,000 atoms * indices (:meth:`AtomGroup.indices`) * masses (:meth:`AtomGroup.masses`) * residues (:attr:`AtomGroup.residues`) * segments (:attr:`AtomGroup.segments`) * bonds (:attr:`AtomGroup.bonds`) * angles (:attr:`AtomGroup.angles`) * dihedrals (:attr:`AtomGroup.dihedrals`) * improper dihedrals (:attr:`AtomGroup.impropers`) .. SeeAlso:: :meth:`_clear_caches` .. versionadded:: 0.7.5 .. versionchanged:: 0.9.0 Added bonds/angles/torsions/impropers to rebuild. Reworked how things are rebuilt to avoid code duplication. """ # If the number of atoms is very large, create a dictionary cache for lookup if len(self._atoms) > self._atomcache_size: self._cache['atoms'] = dict(((x, None) for x in self.__atoms)) # Delete preexisting cache if exists for att in ['indices', 'residues', 'segments', 'masses', 'bonds', 'angles', 'dihedrals', 'impropers']: try: del self._cache[att] except KeyError: pass # Call each in turn to force them to build into cache # indices self._cache['indices'] = self.indices # residue instances self._cache['residues'] = self.residues # segment instances self._cache['segments'] = self.segments # masses self._cache['masses'] = self.masses # bonds angles dihedrals impropers self._cache['bonds'] = self.bonds self._cache['angles'] = self.angles self._cache['dihedrals'] = self.dihedrals self._cache['impropers'] = self.impropers
[docs] def _clear_caches(self, *args): """Clear cache for all *args*. If no args are provided, all caches are cleared. .. SeeAlso:: :meth:`_rebuild_caches` .. versionadded:: 0.8 """ if len(args) == 0: self._cache = {} else: for name in args: try: del self._cache[name] except KeyError: pass
[docs] def _fill_cache(self, name, value): """Populate _cache[name] with value. .. versionadded:: 0.8 """ self._cache[name] = value # AtomGroup.atoms is guaranteed to be a AtomGroup, too; keeps a consistent API # between AtomGroup, Residue, ResidueGroup, Segment; access the list as # _atoms (although atoms supports all list-like operations, too).
@property def atoms(self): """:class:`AtomGroup` of all atoms in this group. If this is a :class:`AtomGroup` then it returns itself. Otherwise, it will return a new :class:`AtomGroup` based on all :class:`Atom` instances contained. Apply `:func:`list` to :attr:`atoms` or use :attr:`_atoms` if you really only need a list of individual :class:`Atom` instances. """ # Cannot just return self because fails with inheritance from AtomGroup if type(self) == AtomGroup: return self return AtomGroup(self.__atoms) @property def _atoms(self): """a immutable list of references to the atoms in the group""" return self.__atoms # Universe pointer is important for Selections to work on groups @property def universe(self): """The universe to which the atoms belong (read-only).""" try: return self._atoms[0].universe except IndexError: raise NoDataError("Zero length AtomGroup have no Universe")
[docs] def __len__(self): """Number of atoms in the group""" return len(self._container)
def __iter__(self): return iter(self._container)
[docs] def __getitem__(self, item): """Return element (index) or group (slicing). .. versionchanged:: 0.8 :class:`ResidueGroup` and :class:`SegmentGroup`: return groups themselves and allow advanced slicing .. versionchanged:: 0.9.0 This method now used by all subclasses. These subclasses override :attr:`_cls` to define the returned class. .. versionchanged:: 0.10.0 Now supports indexing via boolean numpy arrays """ container = self._container cls = self._cls # consistent with the way list indexing/slicing behaves: if isinstance(item, int): try: return container[item] except IndexError: raise IndexError( "Index {} is out of bounds for AtomGroup with size {}" "".format(item, len(self))) elif isinstance(item, slice): return cls(container[item]) elif isinstance(item, (np.ndarray, list)): # advanced slicing, requires array or list try: if isinstance(item[0], np.bool_): item = np.arange(len(item))[item] except IndexError: # zero length item pass return cls([container[i] for i in item]) elif isinstance(item, str): return self._get_named_atom(item) else: raise TypeError("Cannot slice with type: {0}".format(type(item)))
def __getattr__(self, name): try: return self._get_named_atom(name) except SelectionError: raise AttributeError("'{0}' object has no attribute '{1}'".format( self.__class__.__name__, name)) def _get_named_atom(self, name): """Get all atoms with name *name* in the current AtomGroup. For more than one atom it returns a list of :class:`Atom` instance. A single :class:`Atom` is returned just as such. If no atoms are found, a :exc:`SelectionError` is raised. .. versionadded:: 0.9.2 """ # There can be more than one atom with the same name atomlist = [atom for atom in self._atoms if name == atom.name] if len(atomlist) == 0: raise SelectionError("No atoms with name '{0}'".format(name)) elif len(atomlist) == 1: return atomlist[0] # XXX: keep this, makes more sense for names else: return AtomGroup(atomlist) # XXX: but inconsistent (see residues and Issue 47) def __contains__(self, other): # If the number of atoms is very large, create a dictionary cache for lookup if len(self) > self._atomcache_size and not 'atoms' in self._cache: self._cache['atoms'] = dict(((x, None) for x in self.__atoms)) try: return other in self._cache['atoms'] except KeyError: return other in self._atoms def __add__(self, other): if not isinstance(other, (Atom, AtomGroup)): raise TypeError('Can only concatenate Atom or AtomGroup (not "{0}") to' ' AtomGroup'.format(other.__class__.__name__)) if isinstance(other, AtomGroup): return AtomGroup(self._atoms + other._atoms) else: return AtomGroup(self._atoms + [other]) def __repr__(self): return "<AtomGroup with {n_atoms} atoms>".format( n_atoms=len(self)) def __getstate__(self): try: universe = self.universe except NoDataError: return None, None, None, None, None try: # We want to get the ChainReader case, where the trajectory has multiple filenames fname = universe.trajectory.filenames except AttributeError: fname = universe.trajectory.filename return (self.indices, universe.anchor_name, len(universe.atoms), universe.filename, fname) def __setstate__(self, state): indices, anchor_name, universe_n_atoms = state[:3] if indices is None: self.__init__([]) return if np.max(indices) >= universe_n_atoms: raise ValueError("Trying to unpickle an inconsistent AtomGroup") lookup_set = MDAnalysis._anchor_universes if anchor_name is None else MDAnalysis._named_anchor_universes for test_universe in lookup_set: if test_universe._matches_unpickling(*state[1:]): self.__init__(test_universe.atoms[indices]._atoms) return raise RuntimeError(("Couldn't find a suitable Universe to unpickle AtomGroup " "onto. (needed a universe with {}{} atoms, topology filename: '{}', and " "trajectory filename: '{}')").format( "anchor_name: '{}', ".format(anchor_name) if anchor_name is not None else "", *state[2:])) @property def n_atoms(self): """Total number of atoms in the group""" return len(self._atoms) @property def n_residues(self): """Total number of residues in the group""" return len(self.residues) @property def n_segments(self): """Total number of segments in the group""" return len(self.segments) @property @cached('indices') def indices(self): """Array of all :attr:`Atom.index` in the group. These indices are 0-based and can be used to directly index :attr:`Universe.atoms` or the coordinate array :attr:`MDAnalysis.coordinates.base.Timestep.positions`. .. Note:: This property is read only .. versionchanged:: 0.11.0 Now a property """ return np.array([atom.index for atom in self._atoms]) @property @cached('masses') def masses(self): """Array of atomic masses (as defined in the topology) .. versionchanged:: 0.11.0 Now a property """ return np.array([atom.mass for atom in self._atoms]) @masses.setter def masses(self, new): self._clear_caches('masses') self.set_masses(new)
[docs] def total_mass(self): """Total mass of the selection (masses are taken from the topology or guessed).""" return np.sum(self.masses, axis=0)
totalMass = deprecate(total_mass, old_name='totalMass', new_name='total_mass') @property def occupancies(self): """Access occupancies of atoms If available can have a value between 0 and 1 Returns ------- ndarray occupancies for all atoms in AtomGroup .. versionadded:: 0.11.1 """ try: return self.universe.coord.data['occupancy'][self.indices] except KeyError: raise NoDataError('Timestep does not contain occupancy') @occupancies.setter def occupancies(self, new): try: self.universe.coord.data['occupancy'][self.indices] = new except KeyError: n_atoms = self.universe.coord.n_atoms self.universe.coord.data['occupancy'] = np.ones(n_atoms) self.universe.coord.data['occupancy'][self.indices] = new @property def charges(self): """Array of partial charges of the atoms (as defined in the topology) .. versionchanged:: 0.11.0 Now a property """ return np.array([atom.charge for atom in self._atoms]) @charges.setter def charges(self, new): self.set_charges(new)
[docs] def total_charge(self): """Sum of all partial charges (must be defined in topology).""" return np.sum(self.charges, axis=0)
totalCharge = deprecate(total_charge, old_name='totalCharge', new_name='total_charge') @property def names(self): """Returns an array of atom names. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property """ return np.array([a.name for a in self._atoms]) @names.setter def names(self, new): self.set_names(new) @property def types(self): """Returns an array of atom types. .. versionadded:: 0.9.0 .. versionchanged:: 0.11.0 Now a property """ return np.array([a.type for a in self._atoms]) @types.setter def types(self, new): self.set_types(new) @property def radii(self): """Array of atomic radii (as defined in the PQR file) .. versionchanged:: 0.11.0 Now a property """ return np.array([atom.radius for atom in self._atoms]) @radii.setter def radii(self, new): self.set_radii(new) @property def bfactors(self): """Crystallographic B-factors (from PDB) in A**2. """ return np.array([atom.bfactor for atom in self._atoms]) @bfactors.setter def bfactors(self, new): self.set_bfactors(new) @property def altLocs(self): """numpy array of the altLocs for all atoms in this group .. versionadded:: 0.11.0 """ return np.array([atom.altLoc for atom in self._atoms]) @altLocs.setter def altLocs(self, new): self.set_altlocs(new) @property def serials(self): """numpy array of the serials for all atoms in this group .. versionadded:: 0.11.0 """ return np.array([atom.serial for atom in self._atoms]) @serials.setter def serials(self, new): self.set_serials(new) @property @cached('residues') def residues(self): """Read-only list of :class:`Residue` objects. A :class:`ResidueGroup` of all residues that contain atoms in this group. .. versionchanged:: 0.9.0 Now returns strictly a ResidueGroup of the unique Residues that Atoms in this group belong to. """ residues = [] seen_residues = set() current_residue = None for atom in self._atoms: if atom.residue != current_residue and not atom.residue in seen_residues: residues.append(atom.residue) seen_residues.add(atom.residue) current_residue = atom.residue return ResidueGroup(residues) @property @cached('segments') def segments(self): """Read-only list of :class:`Segment` objects. A :class:`SegmentGroup` of all segments that contain atoms in this group. .. versionchanged:: 0.9.0 Now strictly returns a :class:`SegmentGroup` of a set of the :class:`Segment` instances from this :class:`AtomGroup` """ segments = [] seen_segments = set() current_segment = None for atom in self._atoms: if atom.segment != current_segment and not atom.segment in seen_segments: segments.append(atom.segment) seen_segments.add(atom.segment) current_segment = atom.segment return SegmentGroup(segments) @property def resids(self): """Returns an array of residue numbers. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([a.resid for a in self._atoms]) @resids.setter def resids(self, new): self.set_resids(new) @property def resnames(self): """Returns an array of residue names. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([a.resname for a in self._atoms]) @resnames.setter def resnames(self, new): self.set_resnames(new) @property def resnums(self): """Returns an array of canonical residue numbers. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([a.resnum for a in self._atoms]) @resnums.setter def resnums(self, new): self.set_resnums(new) @property def segids(self): """Returns an array of segment names. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([a.segid for a in self._atoms]) @segids.setter def segids(self, new): self.set_segids(new)
[docs] def sequence(self, **kwargs): """Returns the amino acid sequence. The format of the sequence is selected with the keyword *format*: ============== ============================================ *format* description ============== ============================================ 'SeqRecord' :class:`Bio.SeqRecord.SeqRecord` (default) 'Seq' :class:`Bio.Seq.Seq` 'string' string ============== ============================================ The sequence is returned by default (keyword ``format = 'SeqRecord'``) as a :class:`Bio.SeqRecord.SeqRecord` instance, which can then be further processed. In this case, all keyword arguments (such as the *id* string or the *name* or the *description*) are directly passed to :class:`Bio.SeqRecord.SeqRecord`. If the keyword *format* is set to ``'Seq'``, all *kwargs* are ignored and a :class:`Bio.Seq.Seq` instance is returned. The difference to the record is that the record also contains metadata and can be directly used as an input for other functions in :mod:`Bio`. If the keyword *format* is set to ``'string'``, all *kwargs* are ignored and a Python string is returned. .. rubric:: Example: Write FASTA file Use :func:`Bio.SeqIO.write`, which takes sequence records:: import Bio.SeqIO # get the sequence record of a protein component of a Universe protein = u.select_atoms("protein") record = protein.sequence(id="myseq1", name="myprotein") Bio.SeqIO.write(record, "single.fasta", "fasta") A FASTA file with multiple entries can be written with :: Bio.SeqIO.write([record1, record2, ...], "multi.fasta", "fasta") :Keywords: *format* - ``"string"``: return sequence as a string of 1-letter codes - ``"Seq"``: return a :class:`Bio.Seq.Seq` instance - ``"SeqRecord"``: return a :class:`Bio.SeqRecord.SeqRecord` instance Default is ``"SeqRecord"`` *id* Sequence ID for SeqRecord (should be different for different sequences) *name* Name of the protein. *description* Short description of the sequence. *kwargs* Any other keyword arguments that are understood by :class:`Bio.SeqRecord.SeqRecord`. :Raises: :exc:`ValueError` if a residue name cannot be converted to a 1-letter IUPAC protein amino acid code; make sure to only select protein residues. Raises :exc:`TypeError` if an unknown *format* is selected. .. versionadded:: 0.9.0 """ import Bio.Seq import Bio.SeqRecord import Bio.Alphabet formats = ('string', 'Seq', 'SeqRecord') format = kwargs.pop("format", "SeqRecord") if format not in formats: raise TypeError("Unknown format='{0}': must be one of: {1}".format( format, ", ".join(formats))) try: sequence = "".join([util.convert_aa_code(r) for r in self.residues.resnames]) except KeyError as err: raise ValueError("AtomGroup contains a residue name '{0}' that " "does not have a IUPAC protein 1-letter " "character".format(err.message)) if format == "string": return sequence seq = Bio.Seq.Seq(sequence, alphabet=Bio.Alphabet.IUPAC.protein) if format == "Seq": return seq return Bio.SeqRecord.SeqRecord(seq, **kwargs)
@property @cached('fragments') def fragments(self): """Read-only list of fragments. Contains all fragments that any Atom in this AtomGroup is part of, the contents of the fragments may extend beyond the contents of this AtomGroup. .. versionadded 0.9.0 """ return tuple(set(a.fragment for a in self._atoms))
[docs] def guess_bonds(self, vdwradii=None): """Guess all the bonds that exist within this AtomGroup and add to Universe. :Keywords: *vdwradii* Pass a dict relating atom types to vdwradii. .. SeeAlso:: :func:`MDAnalysis.topology.core.guess_bonds` .. versionadded:: 0.10.0 """ from ..topology.core import (guess_bonds, guess_angles, guess_dihedrals) b = guess_bonds(self.atoms, self.atoms.positions, vdwradii=vdwradii) # eliminate bonds that already exist # have to compare indices not bond objects as same bond which is True and False # will hash differently. existing_bonds = set(self.universe.bonds.to_indices()) new_b = set(b).difference(existing_bonds) bgroup = top.TopologyGroup.from_indices(new_b, self.universe.atoms, bondclass=top.Bond, guessed=True) self.universe.bonds += bgroup self._clear_caches('bonds') a = guess_angles(self.bonds) existing_angles = set(self.universe.angles.to_indices()) new_a = set(a).difference(existing_angles) agroup = top.TopologyGroup.from_indices(new_a, self.universe.atoms, bondclass=top.Angle, guessed=True) self.universe.angles += agroup self._clear_caches('angles') t = guess_dihedrals(self.angles) existing_t = set(self.universe.dihedrals.to_indices()) new_t = set(t).difference(existing_t) tgroup = top.TopologyGroup.from_indices(new_t, self.universe.atoms, bondclass=top.Dihedral, guessed=True) self.universe.dihedrals += tgroup self._clear_caches('dihedrals')
@property @cached('bonds') def bonds(self): """All the bonds in this AtomGroup Note that these bonds might extend out of the AtomGroup, to select only bonds which are entirely contained by the AtomGroup use u.bonds.atomgroup_intersection(ag, strict=True) .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 Now always returns a (possibly empty) TopologyGroup """ mybonds = [b for a in self._atoms for b in a.bonds] return top.TopologyGroup(mybonds) @property @cached('angles') def angles(self): """All the angles in this AtomGroup Note that these angles might extend out of the AtomGroup, to select only angles which are entirely contained by the AtomGroup use u.angles.atomgroup_intersection(ag, strict=True) .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 Now always returns a (possibly empty) TopologyGroup """ mybonds = [b for a in self._atoms for b in a.angles] return top.TopologyGroup(mybonds) @property @cached('dihedrals') def dihedrals(self): """All the dihedrals in this AtomGroup Note that these dihedrals might extend out of the AtomGroup, to select only dihedrals which are entirely contained by the AtomGroup use u.dihedrals.atomgroup_intersection(ag, strict=True) .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 Now always returns a (possibly empty) TopologyGroup """ mybonds = [b for a in self._atoms for b in a.dihedrals] return top.TopologyGroup(mybonds) @property @cached('impropers') def impropers(self): """All the improper dihedrals in this AtomGroup Note that these improper dihedrals might extend out of the AtomGroup, to select only dihedrals which are entirely contained by the AtomGroup use u.impropers.atomgroup_intersection(ag, strict=True) .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 Now always returns a (possibly empty) TopologyGroup """ mybonds = [b for a in self._atoms for b in a.impropers] return top.TopologyGroup(mybonds) def _set_attribute(self, groupname, name, value, **kwargs): """Set attribute *name* to *value* for all elements in *groupname*. *groupname* can be *atoms*, *residues*, *segments. ``getattr(self, groupname)`` should produce one of the groups in the hierarchy. If *value* is a sequence of the same length as the group then each element's attribute *name* is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the group then a :exc:`ValueError` is raised. A cache entry ``_cache[groupname]`` is deleted if it exists. :Keywords: *conversion* function such as :func:`str` or :func:`int` that converts the argument. ``None`` passes it through unchanged [``None``] *cache* alternative identifier for the cache, instead of *groupname* .. versionadded:: 0.8 """ values = util.asiterable(value) group = getattr(self, groupname) conversion = kwargs.pop('conversion', None) cache = kwargs.pop('cache', groupname) if not conversion: conversion = lambda x: x if len(values) == 1: for x in group: setattr(x, name, conversion(values[0])) elif len(group) == len(values): for x, value in itertools.izip(group, values): setattr(x, name, conversion(value)) else: raise ValueError("set_{0}: can only set all atoms to a single value or each atom to a distinct one " "but len(atoms)={1} whereas len(value)={2}".format(groupname, len(group), len(values))) self._clear_caches(cache) # big hammer... if we find the time, use this in a more surgical fashion. #self.atoms._rebuild_caches() #if self.atoms is not self.universe.atoms: # self.universe.atoms._rebuild_caches() def _set_atoms(self, name, value, **kwargs): """Set attribute *name* to *value* for all atoms in the :class:`AtomGroup`. If *value* is a sequence of the same length as the :class:`AtomGroup` then each :class:`Atom`'s property *name* is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms to distinct values by providing a sequence or iterable. """ self._set_attribute("atoms", name, value, **kwargs) # override for ResidueGroup, SegmentGroup accordingly set = _set_atoms
[docs] def set_occupancies(self, occupancies): """Set the occupancy for *all atoms* in the AtomGroup If *value* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.name` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.11.1 """ self.occupancies = occupancies
[docs] def set_names(self, name): """Set the atom names to string for *all atoms* in the AtomGroup. If *value* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.name` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("name", name, conversion=str)
set_name = deprecate(set_names, old_name='set_name', new_name='set_names')
[docs] def set_resids(self, resid): """Set the resids to integer *resid* for **all atoms** in the :class:`AtomGroup`. If *resid* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.resid` is set to the corresponding value together with the :attr:`Residue.id` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. Note:: Changing resids can change the topology. Assigning the same *resid* to multiple residues will **merge** these residues. Assigning different *resid* to atoms in the same residue will **split** a residue (and potentially merge with another one). .. versionadded:: 0.7.4 .. versionchanged:: 0.7.5 Also changes the residues. .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable and can change the topology via :func:`MDAnalysis.topology.core.build_residues`. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ from MDAnalysis.topology.core import build_residues self.set("resid", resid, conversion=int) # Note that this also automagically updates THIS AtomGroup; # the side effect of build_residues(self.atoms) is to update all Atoms!!!! self._fill_cache('residues', ResidueGroup(build_residues(self.atoms))) # make sure to update the whole universe: the Atoms are shared but # ResidueGroups are not if self.atoms is not self.universe.atoms: self.universe.atoms._fill_cache( 'residues', ResidueGroup(build_residues(self.universe.atoms)))
set_resid = deprecate(set_resids, old_name='set_resid', new_name='set_resids')
[docs] def set_resnums(self, resnum): """Set the resnums to *resnum* for **all atoms** in the :class:`AtomGroup`. If *resnum* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.resnum` is set to the corresponding value together with the :attr:`Residue.resnum` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. Note:: Changing *resnum* will not affect the topology: you can have multiple residues with the same *resnum*. .. SeeAlso:: :meth:`set_resid` .. versionadded:: 0.7.4 .. versionchanged:: 0.7.5 Also changes the residues. .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("resnum", resnum)
set_resnum = deprecate(set_resnums, old_name='set_resnum', new_name='set_resnums')
[docs] def set_resnames(self, resname): """Set the resnames to string *resname* for **all atoms** in the :class:`AtomGroup`. If *resname* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.resname` is set to the corresponding value together with the :attr:`Residue.name` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.7.5 Also changes the residues. .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("resname", resname, conversion=str)
set_resname = deprecate(set_resnames, old_name='set_resname', new_name='set_resnames')
[docs] def set_segids(self, segid): """Set the segids to *segid* for all atoms in the :class:`AtomGroup`. If *segid* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.segid` is set to the corresponding value together with the :attr:`Segment.id` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. Note:: :meth:`set_segid` can change the topology. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Stale caches are problematic; though it can be expensive, changing segid results in Segments being regenerated .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ from MDAnalysis.topology.core import build_segments self.set("segid", segid, conversion=str) # also updates convenience handles for segments in universe segments = self.universe._build_segments() # Note that this also automagically updates THIS AtomGroup; # the side effect of build_residues(self.atoms) is to update all Atoms!!!! self._fill_cache('segments', SegmentGroup(segments)) # make sure to update the whole universe: the Atoms are shared but # ResidueGroups are not if self.atoms is not self.universe.atoms: self.universe.atoms._fill_cache( 'segments', SegmentGroup(segments))
set_segid = deprecate(set_segids, old_name='set_segid', new_name='set_segids')
[docs] def set_masses(self, mass): """Set the atom masses to float *mass* for **all atoms** in the AtomGroup. If *mass* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.mass` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("mass", mass, conversion=float, cache="masses")
set_mass = deprecate(set_masses, old_name='set_mass', new_name='set_masses')
[docs] def set_types(self, atype): """Set the atom types to *atype* for **all atoms** in the AtomGroup. If *atype* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.atype` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("type", atype)
set_type = deprecate(set_types, old_name='set_type', new_name='set_types')
[docs] def set_charges(self, charge): """Set the partial charges to float *charge* for **all atoms** in the AtomGroup. If *charge* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.charge` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("charge", charge, conversion=float)
set_charge = deprecate(set_charges, old_name='set_charge', new_name='set_charges')
[docs] def set_radii(self, radius): """Set the atom radii to float *radius* for **all atoms** in the AtomGroup. If *radius* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.radius` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("radius", radius, conversion=float)
set_radius = deprecate(set_radii, old_name='set_radius', new_name='set_radii')
[docs] def set_bfactors(self, bfactor): """Set the atom bfactors to float *bfactor* for **all atoms** in the AtomGroup. If *bfactor* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.bfactor` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ self.set("bfactor", bfactor, conversion=float)
set_bfactor = deprecate(set_bfactors, old_name='set_bfactor', new_name='set_bfactors')
[docs] def set_altLocs(self, altLoc): """Set the altLocs to *altLoc for **all atoms** in the AtomGroup. If *altLoc* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.altLoc` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.11.0 """ self.set("altLoc", altLoc, conversion=str)
set_altLoc = deprecate(set_altLocs, old_name='set_altLoc', new_name='set_altLocs')
[docs] def set_serials(self, serial): """Set the serials to *serial* for **all atoms** in the AtomGroup. If *serial* is a sequence of the same length as the :class:`AtomGroup` then each :attr:`Atom.serial` is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.11.0 """ self.set("serial", serial, conversion=int)
set_serial = deprecate(set_serials, old_name='set_serial', new_name='set_serials')
[docs] def center_of_geometry(self, **kwargs): """Center of geometry (also known as centroid) of the selection. :Keywords: *pbc* ``True``: Move all atoms within the primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) if pbc: return np.sum(self.pack_into_box(inplace=False), axis=0) / self.n_atoms else: return np.sum(self.positions, axis=0) / self.n_atoms
centerOfGeometry = deprecate(center_of_geometry, old_name='centerOfGeometry', new_name='center_of_geometry') centroid = center_of_geometry
[docs] def center_of_mass(self, **kwargs): """Center of mass of the selection. :Keywords: *pbc* ``True``: Move all atoms within the primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) if pbc: return np.sum(self.pack_into_box(inplace=False) * self.masses[:, np.newaxis], axis=0) / self.total_mass() else: return np.sum(self.positions * self.masses[:, np.newaxis], axis=0) / self.total_mass()
centerOfMass = deprecate(center_of_mass, old_name='centerOfMass', new_name='center_of_mass')
[docs] def radius_of_gyration(self, **kwargs): """Radius of gyration. :Keywords: *pbc* ``True``: Move all atoms within the primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) masses = self.masses if pbc: recenteredpos = self.pack_into_box(inplace=False) - self.center_of_mass(pbc=True) else: recenteredpos = self.positions - self.center_of_mass(pbc=False) rog_sq = np.sum(masses * np.sum(np.power(recenteredpos, 2), axis=1)) / self.total_mass() return np.sqrt(rog_sq)
radiusOfGyration = deprecate(radius_of_gyration, old_name='radiusOfGyration', new_name='radius_of_gyration')
[docs] def shape_parameter(self, **kwargs): """Shape parameter. See [Dima2004]_ for background information. :Keywords: *pbc* ``True``: Move all atoms within the primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. .. versionadded:: 0.7.7 .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) masses = self.masses if pbc: recenteredpos = self.pack_into_box(inplace=False) - self.center_of_mass(pbc=True) else: recenteredpos = self.positions - self.center_of_mass(pbc=False) tensor = np.zeros((3, 3)) for x in xrange(recenteredpos.shape[0]): tensor += masses[x] * np.outer(recenteredpos[x, :], recenteredpos[x, :]) tensor /= self.total_mass() eig_vals = np.linalg.eigvalsh(tensor) shape = 27.0 * np.prod(eig_vals - np.mean(eig_vals)) / np.power(np.sum(eig_vals), 3) return shape
shapeParameter = deprecate(shape_parameter, old_name='shapeParameter', new_name='shape_parameter')
[docs] def asphericity(self, **kwargs): """Asphericity. See [Dima2004]_ for background information. :Keywords: *pbc* ``True``: Move all atoms within primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. .. versionadded:: 0.7.7 .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) masses = self.masses if pbc: recenteredpos = self.pack_into_box(inplace=False) - self.center_of_mass(pbc=True) else: recenteredpos = self.positions - self.center_of_mass(pbc=False) tensor = np.zeros((3, 3)) for x in xrange(recenteredpos.shape[0]): tensor += masses[x] * np.outer(recenteredpos[x, :], recenteredpos[x, :]) tensor /= self.total_mass() eig_vals = np.linalg.eigvalsh(tensor) shape = (3.0 / 2.0) * np.sum(np.power(eig_vals - np.mean(eig_vals), 2)) / np.power( np.sum(eig_vals), 2) return shape
[docs] def moment_of_inertia(self, **kwargs): """Tensor of inertia as 3x3 numpy array. :Keywords: *pbc* ``True``: Move all atoms within the primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) # Convert to local coordinates if pbc: pos = self.pack_into_box(inplace=False) - self.center_of_mass(pbc=True) else: pos = self.positions - self.center_of_mass(pbc=False) masses = self.masses # Create the inertia tensor # m_i = mass of atom i # (x_i, y_i, z_i) = pos of atom i # Ixx = sum(m_i*(y_i^2+z_i^2)); # Iyy = sum(m_i*(x_i^2+z_i^2)); # Izz = sum(m_i*(x_i^2+y_i^2)) # Ixy = Iyx = -1*sum(m_i*x_i*y_i) # Ixz = Izx = -1*sum(m_i*x_i*z_i) # Iyz = Izy = -1*sum(m_i*y_i*z_i) tens = np.zeros((3,3), dtype=np.float64) # xx tens[0][0] = (masses * (pos[:,1] * pos[:,1] + pos[:,2] * pos[:,2])).sum() # xy & yx tens[0][1] = tens[1][0] = - (masses * pos[:,0] * pos[:,1]).sum() # xz & zx tens[0][2] = tens[2][0] = - (masses * pos[:,0] * pos[:,2]).sum() # yy tens[1][1] = (masses * (pos[:,0] * pos[:,0] + pos[:,2] * pos[:,2])).sum() # yz + zy tens[1][2] = tens[2][1] = - (masses * pos[:,1] * pos[:,2]).sum() # zz tens[2][2] = (masses * (pos[:,0] * pos[:,0] + pos[:,1] * pos[:,1])).sum() return tens
momentOfInertia = deprecate(moment_of_inertia, old_name='momentOfInertia', new_name='moment_of_inertia')
[docs] def bbox(self, **kwargs): """Return the bounding box of the selection. The lengths A,B,C of the orthorhombic enclosing box are :: L = AtomGroup.bbox() A,B,C = L[1] - L[0] :Keywords: *pbc* ``True``: Move all atoms within the primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. :Returns: [[xmin, ymin, zmin], [xmax, ymax, zmax]] .. versionadded:: 0.7.2 .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) if pbc: x = self.pack_into_box(inplace=False) else: x = self.coordinates() return np.array([x.min(axis=0), x.max(axis=0)])
[docs] def bsphere(self, **kwargs): """Return the bounding sphere of the selection. The sphere is calculated relative to the centre of geometry. :Keywords: *pbc* ``True``: Move all atoms within primary unit cell before calculation [``False``] .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. :Returns: `(R, [xcen,ycen,zcen])` .. versionadded:: 0.7.3 .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) if pbc: x = self.pack_into_box(inplace=False) centroid = self.center_of_geometry(pbc=True) else: x = self.coordinates() centroid = self.center_of_geometry(pbc=False) R = np.sqrt(np.max(np.sum(np.square(x - centroid), axis=1))) return R, centroid
@property def bond(self): """This AtomGroup represented as a Bond object :Returns: A :class:`MDAnalysis.core.topologyobjects.Bond` object :Raises: `ValueError` if the AtomGroup is not length 2 .. versionadded:: 0.11.0 """ if len(self) != 2: raise ValueError("bond only makes sense for a group with exactly 2 atoms") return top.Bond(self.atoms) @property def angle(self): """This AtomGroup represented as an Angle object :Returns: A :class:`MDAnalysis.core.topologyobjects.Angle` object :Raises: `ValueError` if the AtomGroup is not length 3 .. versionadded:: 0.11.0 """ if len(self) != 3: raise ValueError("angle only makes sense for a group with exactly 3 atoms") return top.Angle(self.atoms) @property def dihedral(self): """This AtomGroup represented as a Dihedral object :Returns: A :class:`MDAnalysis.core.topologyobjects.Dihedral` object :Raises: `ValueError` if the AtomGroup is not length 4 .. versionadded:: 0.11.0 """ if len(self) != 4: raise ValueError("dihedral only makes sense for a group with exactly 4 atoms") return top.Dihedral(self.atoms) @property def improper(self): """This AtomGroup represented as an ImproperDihedral object :Returns: A :class:`MDAnalysis.core.topologyobjects.ImproperDihedral` object :Raises: `ValueError` if the AtomGroup is not length 4 .. versionadded:: 0.11.0 """ if len(self) != 4: raise ValueError("improper only makes sense for a group with exactly 4 atoms") return top.ImproperDihedral(self.atoms)
[docs] def principal_axes(self, **kwargs): """Calculate the principal axes from the moment of inertia. e1,e2,e3 = AtomGroup.principal_axes() The eigenvectors are sorted by eigenvalue, i.e. the first one corresponds to the highest eigenvalue and is thus the first principal axes. :Keywords: *pbc* ``True``: Move all atoms within primary unit cell before calculation .. Note:: The :class:`MDAnalysis.core.flags` flag *use_pbc* when set to ``True`` allows the *pbc* flag to be used by default. :Returns: numpy.array ``v`` with ``v[0]`` as first, ``v[1]`` as second, and ``v[2]`` as third eigenvector. .. versionchanged:: 0.8 Added *pbc* keyword """ pbc = kwargs.pop('pbc', MDAnalysis.core.flags['use_pbc']) if pbc: eigenval, eigenvec = eig(self.moment_of_inertia(pbc=True)) else: eigenval, eigenvec = eig(self.moment_of_inertia(pbc=False)) # Sort indices = np.argsort(eigenval) # Return transposed in more logical form. See Issue 33. return eigenvec[:, indices].T
principalAxes = deprecate(principal_axes, old_name='principalAxes', new_name='principal_axes')
[docs] def get_positions(self, ts=None, copy=False, dtype=np.float32): """Get a numpy array of the coordinates. :Keywords: *ts* If *ts* is provided then positions are read from that :class:`~MDAnalysis.coordinates.base.Timestep` instead of the one from the current trajectory belonging to this universe. The *ts* is indexed with the indices returned by :meth:`~AtomGroup.indices` and it is the user's responsibility to provide a time step that has the appropriate dimensions. *copy* ``True``: always make a copy (slow), ``False``: Try to return a array view or reference (faster); note that for passing coordinates to C-code it can be necessary to use a copy [``False``] *dtype* numpy Data type of the array; the default is usually entirely appropriate. Most C-code actually requires the default [:class:`np.float32`] Coordinates can also be directly obtained from the attribute :attr:`~AtomGroup.positions`. Coordinates can be directly set with :meth:`~AtomGroup.set_positions` or by assigning to :attr:`~AtomGroup.positions`. This method is identical with :meth:`~AtomGroup.coordinates` but named differently for symmetry with with :meth:`~AtomGroup.set_positions`. .. versionadded:: 0.7.6 """ if ts is None: ts = self.universe.trajectory.ts return np.array(ts.positions[self.indices], copy=copy, dtype=dtype)
coordinates = get_positions """Np array of the coordinates. .. SeeAlso:: :attr:`~AtomGroup.positions` and :meth:`~AtomGroup.get_positions` .. deprecated:: 0.7.6 In new scripts use :meth:`AtomGroup.get_positions` preferrably. """ # coordinates() should NOT be removed as it has been used in many scripts, # MDAnalysis itself, and in the paper
[docs] def set_positions(self, coords, ts=None): """Set the positions for all atoms in the group. :Arguments: *coords* a Nx3 :class:`numpy.ndarray` where N is the number of atoms in this atom group. :Keywords: *ts* :class:`~MDAnalysis.coordinates.base.Timestep`, defaults to ``None`` and then the current time step is used. .. Note:: If the group contains N atoms and *coord* is a single point (i.e. an array of length 3) then all N atom positions are set to *coord* (due to numpy's broadcasting rules), as described for :attr:`~AtomGroup.positions`. See also :meth:`~AtomGroup.get_positions` and attribute access through :attr:`~AtomGroup.positions`. .. versionadded:: 0.7.6 """ if ts is None: ts = self.universe.trajectory.ts ts.positions[self.indices, :] = coords
positions = property(get_positions, set_positions, doc=""" Coordinates of the atoms in the AtomGroup. The positions can be changed by assigning an array of the appropriate shape, i.e. either Nx3 to assign individual coordinates or 3, to assign the *same* coordinate to all atoms (e.g. ``ag.positions = array([0,0,0])`` will move all particles to the origin). For more control use the :meth:`~AtomGroup.get_positions` and :meth:`~AtomGroup.set_positions` methods. .. versionadded:: 0.7.6""")
[docs] def get_velocities(self, ts=None, copy=False, dtype=np.float32): """numpy array of the velocities. Raises a :exc:`NoDataError` if the underlying :class:`~MDAnalysis.coordinates.base.Timestep` does not contain :attr:`~MDAnalysis.coordinates.base.Timestep.velocities`. See also :meth:`AtomGroup.set_velocities` and attribute access through :attr:`AtomGroup.velocities`. .. versionadded:: 0.7.6 """ if ts is None: ts = self.universe.trajectory.ts try: return np.array(ts.velocities[self.indices], copy=copy, dtype=dtype) except (AttributeError, NoDataError): raise NoDataError("Timestep does not contain velocities")
[docs] def set_velocities(self, v, ts=None): """Assign the velocities *v* to the timestep. Raises a :exc:`NoDataError` if the underlying :class:`~MDAnalysis.coordinates.base.Timestep` does not contain :attr:`~MDAnalysis.coordinates.base.Timestep.velocities`. See also :meth:`AtomGroup.get_velocities` and :attr:`AtomGroup.velocities` for attribute access. .. versionadded:: 0.7.6 """ if ts is None: ts = self.universe.trajectory.ts try: ts.velocities[self.indices, :] = v except AttributeError: raise NoDataError("Timestep does not contain velocities")
velocities = property(get_velocities, set_velocities, doc="""\ numpy array of the velocities of the atoms in the group. If the trajectory does not contain velocity information then a :exc:`~MDAnalysis.NoDataError` is raised. .. versionadded:: 0.7.5 .. deprecated:: 0.7.6 In 0.8 this will become an attribute! You can already use :meth:`get_velocities` and :meth:`set_velocities`. .. versionchanged:: 0.8 Became an attribute. """)
[docs] def get_forces(self, ts=None, copy=False, dtype=np.float32): """ Get a numpy array of the atomic forces (if available). Currently only supported for Gromacs .trr trajectories. :Keywords: *ts* If *ts* is provided then positions are read from that :class:`~MDAnalysis.coordinates.base.Timestep` instead of the one from the current trajectory belonging to this universe. The *ts* is indexed with the indices returned by :meth:`~AtomGroup.indices` and it is the user's responsibility to provide a time step that has the appropriate dimensions. *copy* ``True``: always make a copy (slow), ``False``: Try to return a array view or reference (faster); note that for passing coordinates to C-code it can be necessary to use a copy [``False``] *dtype* numpy data type of the array; the default is usually entirely appropriate. Most C-code actually requires the default [:class:`np.float32`] Forces can also be directly obtained from the attribute :attr:`~AtomGroup.forces`. Forces can be directly set with :meth:`~AtomGroup.set_forces` or by assigning to :attr:`~AtomGroup.forces`. .. versionadded:: 0.7.7 """ if ts is None: ts = self.universe.trajectory.ts try: return np.array(ts.forces[self.indices], copy=copy, dtype=dtype) except (AttributeError, NoDataError): raise NoDataError("Timestep does not contain forces")
[docs] def set_forces(self, forces, ts=None): """Set the forces for all atoms in the group. :Arguments: *forces* a Nx3 numpy :class:`numpy.ndarray` where N is the number of atoms in this atom group. :Keywords: *ts* :class:`~MDAnalysis.coordinates.base.Timestep`, defaults to ``None`` and then the current time step is used. .. Note:: If the group contains N atoms and *force* is a single vector (i.e. an array of length 3) then all N atom positions are set to *force* (due to numpy's broadcasting rules), as described for :attr:`~AtomGroup.forces`. See also :meth:`~AtomGroup.get_forces` and attribute access through :attr:`~AtomGroup.forces`. .. versionadded:: 0.7.7 """ if ts is None: ts = self.universe.trajectory.ts try: ts.forces[self.indices, :] = forces except AttributeError: raise NoDataError("Timestep does not contain forces")
forces = property(get_forces, set_forces, doc=""" Forces on the atoms in the AtomGroup. The forces can be changed by assigning an array of the appropriate shape, i.e. either Nx3 to assign individual force or 3, to assign the *same* force to all atoms (e.g. ``ag.forces = array([0,0,0])`` will set all forces to (0.,0.,0.)). For more control use the :meth:`~AtomGroup.get_forces` and :meth:`~AtomGroup.set_forces` methods. .. versionadded:: 0.7.7""")
[docs] def transform(self, M): r"""Apply homogenous transformation matrix *M* to the coordinates. The matrix *M* must be a 4x4 matrix, with the rotation in `R = `M[:3,:3]`` and the translation in ``t = M[:3,3]``. The rotation :math:`\mathsf{R}` is applied before the translation :math:`\mathbf{t}`: .. math:: \mathbf{x}' = \mathsf{R}\mathbf{x} + \mathbf{t} .. SeeAlso: :mod:`MDAnalysis.core.transformations` """ R = M[:3, :3] t = M[:3, 3] # changes the coordinates (in place) x = self.universe.trajectory.ts.positions idx = self.indices x[idx] = np.dot(x[idx], R.T) x[idx] += t return R
[docs] def translate(self, t): r"""Apply translation vector *t* to the selection's coordinates. >>> AtomGroup.translate(t) >>> AtomGroup.translate((A, B)) The method applies a translation to the AtomGroup from current coordinates :math:`\mathbf{x}` to new coordinates :math:`\mathbf{x}'`: .. math:: \mathbf{x}' = \mathbf{x} + \mathbf{t} The translation can also be given as a tuple of two MDAnalysis objects such as two selections `(selA, selB)`, i.e. two :class:`AtomGroup`, or two :class:`Atom`. The translation vector is computed as the difference between the centers of geometry (centroid) of B and A:: t = B.centroid() - A.centroid() """ try: sel1, sel2 = t x1, x2 = sel1.centroid(), sel2.centroid() vector = x2 - x1 except (ValueError, AttributeError): vector = np.asarray(t) # changes the coordinates (in place) self.universe.trajectory.ts.positions[self.indices] += vector return vector
[docs] def rotate(self, R): r"""Apply a rotation matrix *R* to the selection's coordinates. AtomGroup.rotate(R) :math:`\mathsf{R}` is a 3x3 orthogonal matrix that transforms a vector :math:`\mathbf{x} \rightarrow \mathbf{x}'`: .. math:: \mathbf{x}' = \mathsf{R}\mathbf{x} """ R = np.matrix(R, copy=False, dtype=np.float32) # changes the coordinates (in place) x = self.universe.trajectory.ts.positions idx = self.indices x[idx] = x[idx] * R.T # R.T acts to the left & is broadcasted N times. return R
[docs] def rotateby(self, angle, axis, point=None): r"""Apply a rotation to the selection's coordinates. AtomGroup.rotateby(angle,axis[,point]) The transformation from current coordinates :math:`\mathbf{x}` to new coordinates :math:`\mathbf{x}'` is .. math:: \mathbf{x}' = \mathsf{R}\,(\mathbf{x}-\mathbf{p}) + \mathbf{p} where :math:`\mathsf{R}` is the rotation by *angle* around the *axis* going through *point* :math:`\mathbf{p}`. :Arguments: *angle* rotation angle in degrees *axis* rotation axis vector, a 3-tuple, list, or array, or a 2-tuple of two MDAnalysis objects from which the axis is calculated as the vector from the first to the second center of geometry. *point* point on the rotation axis; by default (``None``) the center of geometry of the selection is chosen, or, if *axis* is a tuple of selections, it defaults to the first point of the axis. *point* can be a 3-tuple, list, or array or a MDAnalysis object (in which case its :meth:`centroid` is used). :Returns: The 4x4 matrix which consists of the rotation matrix ``M[:3,:3]`` and the translation vector ``M[:3,3]``. """ alpha = np.radians(angle) try: sel1, sel2 = axis x1, x2 = sel1.centroid(), sel2.centroid() v = x2 - x1 n = v / np.linalg.norm(v) if point is None: point = x1 except (ValueError, AttributeError): n = np.asarray(axis) if point is None: p = self.centroid() else: try: p = point.centroid() except AttributeError: p = np.asarray(point) M = transformations.rotation_matrix(alpha, n, point=p) self.transform(M) return M
[docs] def align_principal_axis(self, axis, vector): """Align principal axis with index *axis* with *vector*. :Arguments: *axis* Index of the principal axis (0, 1, or 2), as produced by :meth:`~MDAnalysis.core.AtomGroup.AtomGroup.principal_axes`. *vector* A 3D vector such as the z-axis (``[0,0,1]``); can be anything that looks like a list with three entries. To align the long axis of a channel (the first principal axis, i.e. *axis* = 0) with the z-axis:: u.atoms.align_principal_axis(0, [0,0,1]) u.atoms.write("aligned.pdb") """ p = self.principal_axes()[axis] angle = np.degrees(mdamath.angle(p, vector)) ax = transformations.rotaxis(p, vector) #print "principal[%d] = %r" % (axis, p) #print "axis = %r, angle = %f deg" % (ax, angle) return self.rotateby(angle, ax)
align_principalAxis = deprecate(align_principal_axis, old_name='align_principalAxis', new_name='align_principal_axis')
[docs] def pack_into_box(self, box=None, inplace=True): r"""Shift all atoms in this group to be within the primary unit cell. AtomGroup.packintobox([box, [inplace=True]]) :Keywords: *box* Unit cell to move atoms inside of. *inplace* ``True``: Change coordinates in place and return ``False``: Only return the coordinates All atoms will be moved so that they lie between 0 and boxlength :math:`L_i` in all dimensions, i.e. the lower left corner of the simulation box is taken to be at (0,0,0): .. math:: x_i' = x_i - \left\lfloor\frac{x_i}{L_i}\right\rfloor The default is to take unit cell information from the underlying :class:`~MDAnalysis.coordinates.base.Timestep` instance. The optional argument *box* can be used to provide alternative unit cell information (in the MDAnalysis standard format ``[Lx, Ly, Lz, alpha, beta, gamma]``). Works with either orthogonal or triclinic box types. By default the coordinates are changed in place and returned .. versionadded:: 0.8 """ if box is None: #Try and auto detect box dimensions box = self.dimensions # Can accept any box if box.shape == (3, 3): # for a vector representation, diagonal cannot be zero if (box.diagonal() == 0.0).any(): raise ValueError("One or more box dimensions is zero." " You can specify a boxsize with 'box ='") else: if (box == 0).any(): #Check that a box dimension isn't zero raise ValueError("One or more box dimensions is zero." " You can specify a boxsize with 'box='") coords = self.universe.coord.positions[self.indices] if not inplace: return distances.apply_PBC(coords, box) self.universe.coord.positions[self.indices] = distances.apply_PBC(coords, box) return self.universe.coord.positions[self.indices]
packIntoBox = deprecate(pack_into_box, old_name='packIntoBox', new_name='pack_into_box')
[docs] def wrap(self, compound="atoms", center="com", box=None): """Shift the contents of this AtomGroup back into the unit cell. This is a more powerful version of :meth:`pack_into_box`, allowing groups of atoms to be kept together through the process. :Keywords: *compound* The group which will be kept together through the shifting process. [``atoms``] Possible options: - ``atoms`` - ``group`` - This AtomGroup - ``residues`` - ``segments`` - ``fragments`` *center* How to define the center of a given group of atoms [``com``] *box* Unit cell information. If not provided, the values from Timestep will be used. 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 all atoms from the compound are not inside the unit cell, but rather the center of the compound is. Compounds available for use are *atoms*, *residues*, *segments* and *fragments* *center* allows the definition of the center of each group to be specified. This can be either 'com' for center of mass, or 'cog' for center of geometry. *box* allows a unit cell to be given for the transformation. If not specified, an the dimensions information from the current Timestep will be used. .. Note:: wrap with all default keywords is identical to :meth:`pack_into_box` .. versionadded:: 0.9.2 """ if compound.lower() == "atoms": return self.pack_into_box(box=box) if compound.lower() == 'group': objects = [self.atoms] elif compound.lower() == 'residues': objects = self.residues elif compound.lower() == 'segments': objects = self.segments elif compound.lower() == 'fragments': objects = self.fragments else: raise ValueError("Unrecognised compound definition: {0}" "Please use one of 'group' 'residues' 'segments'" "or 'fragments'".format(compound)) if center.lower() in ('com', 'centerofmass'): centers = np.vstack([o.center_of_mass() for o in objects]) elif center.lower() in ('cog', 'centroid', 'centerofgeometry'): centers = np.vstack([o.center_of_geometry() for o in objects]) else: raise ValueError("Unrecognised center definition: {0}" "Please use one of 'com' or 'cog'".format(center)) centers = centers.astype(np.float32) if box is None: box = self.dimensions # calculate shift per object center dests = distances.apply_PBC(centers, box=box) shifts = dests - centers for o, s in itertools.izip(objects, shifts): # Save some needless shifts if not all(s == 0.0): o.translate(s)
[docs] def select_atoms(self, sel, *othersel, **selgroups): """Selection of atoms using the MDAnalysis selection syntax. AtomGroup.select_atoms(selection[,selection[,...]], [groupname=atomgroup[,groupname=atomgroup[,...]]]) .. SeeAlso:: :meth:`Universe.select_atoms` """ from . import Selection # can ONLY import in method, otherwise cyclical import! atomgrp = Selection.Parser.parse(sel, selgroups).apply(self) if len(othersel) == 0: return atomgrp else: # Generate a selection for each selection string #atomselections = [atomgrp] for sel in othersel: atomgrp = atomgrp + Selection.Parser.parse(sel, selgroups).apply(self) #atomselections.append(Selection.Parser.parse(sel).apply(self)) #return tuple(atomselections) return atomgrp
selectAtoms = deprecate(select_atoms, old_name='selectAtoms', new_name='select_atoms')
[docs] def split(self, level): """Split atomgroup into a list of atomgroups by *level*. *level* can be "atom", "residue", "segment". .. versionadded:: 0.9.0 """ # CHECK: What happens to duplicate atoms (with advanced slicing)? accessors = {'segment': 'segid', 'segid': 'segid', 'residue': 'resid', 'resid': 'resid', } if level == "atom": return [AtomGroup([a]) for a in self] # more complicated groupings try: # use own list comprehension to avoid sorting/compression by eg self.resids ids = np.array([getattr(atom, accessors[level]) for atom in self]) except KeyError: raise ValueError("level = '{0}' not supported, must be one of {1}".format( level, accessors.keys())) # now sort the resids so that it doesn't matter if the AG contains # atoms in random order (i.e. non-sequential resids); groupby needs # presorted keys! idx = np.argsort(ids) sorted_ids = ids[idx] # group (index, key) and then pull out the index for each group to form AtomGroups # by indexing self (using advanced slicing eg g[[1,2,3]] groups = [ self[[idx_k[0] for idx_k in groupings]] # one AtomGroup for each residue or segment for k, groupings in itertools.groupby(itertools.izip(idx, sorted_ids), lambda v: v[1]) ] return groups
[docs] def write(self, filename=None, format="PDB", filenamefmt="%(trjname)s_%(frame)d", **kwargs): """Write AtomGroup to a file. AtomGroup.write(filename[,format]) :Keywords: *filename* ``None``: create TRJNAME_FRAME.FORMAT from filenamefmt [``None``] *format* PDB, CRD, GRO, VMD (tcl), PyMol (pml), Gromacs (ndx) CHARMM (str) Jmol (spt); case-insensitive and can also be supplied as the filename extension [PDB] *filenamefmt* format string for default filename; use substitution tokens 'trjname' and 'frame' ["%(trjname)s_%(frame)d"] *bonds* how to handle bond information, especially relevant for PDBs; default is ``"conect"``. * ``"conect"``: write only the CONECT records defined in the original file * ``"all"``: write out all bonds, both the original defined and those guessed by MDAnalysis * ``None``: do not write out bonds .. versionchanged:: 0.9.0 Merged with write_selection. This method can now write both selections out. """ import MDAnalysis.coordinates import MDAnalysis.selections # check that AtomGroup actually has any atoms (Issue #434) if len(self.atoms) == 0: raise IndexError("Cannot write an AtomGroup with 0 atoms") trj = self.universe.trajectory # unified trajectory API frame = trj.ts.frame if trj.n_frames == 1: kwargs.setdefault("multiframe", False) if filename is None: trjname, ext = os.path.splitext(os.path.basename(trj.filename)) filename = filenamefmt % vars() filename = util.filename(filename, ext=format.lower(), keep=True) # From the following blocks, one must pass. # Both can't pass as the extensions don't overlap. try: writer = MDAnalysis.coordinates.writer(filename, **kwargs) except TypeError: coords = False pass # might be selections format else: coords = True try: SelectionWriter = MDAnalysis.selections.get_writer(filename, format) except (TypeError, NotImplementedError): selection = False pass else: writer = SelectionWriter(filename, **kwargs) selection = True if not (coords or selection): raise ValueError("No writer found for format: {0}".format(filename)) else: writer.write(self.atoms) if coords: # only these writers have a close method writer.close() # TODO: This is _almost_ the same code as write() --- should unify!
[docs] def write_selection(self, filename=None, format="vmd", filenamefmt="%(trjname)s_%(frame)d", **kwargs): """Write AtomGroup selection to a file to be used in another programme. :Keywords: *filename* ``None``: create TRJNAME_FRAME.FORMAT from *filenamefmt* *format* output file format: VMD (tcl), PyMol (pml), Gromacs (ndx), CHARMM (str); can also be supplied as the filename extension. Case insensitive. [vmd] *filenamefmt* format string for default filename; use '%(trjname)s' and '%(frame)s' placeholders; the extension is set according to the *format* ["%(trjname)s_%(frame)d"] *kwargs* additional keywords are passed on to the appropriate :class:`~MDAnalysis.selections.base.SelectionWriter` .. deprecated:: 0.9.0 Use :meth:`write` """ import MDAnalysis.selections SelectionWriter = MDAnalysis.selections.get_writer(filename, format) trj = self.universe.trajectory # unified trajectory API frame = trj.ts.frame # get actual extension from the static class attribute extension = SelectionWriter.ext if filename is None: trjname, ext = os.path.splitext(os.path.basename(trj.filename)) filename = filenamefmt % vars() filename = util.filename(filename, ext=extension, keep=True) writer = SelectionWriter(filename, **kwargs) writer.write(self.atoms) # wants a atomgroup
@property def dimensions(self): """Dimensions of the Universe to which the group belongs, at the current time step.""" if self.universe is not None: return self.universe.dimensions else: raise AttributeError("This AtomGroup does not belong to a Universe with a dimension.") @dimensions.setter def dimensions(self, box): """Pass on to Universe setter .. versionadded:: 0.9.0 """ self.universe.dimensions = box @property def ts(self): """Temporary Timestep that contains the selection coordinates. A :class:`~MDAnalysis.coordinates.base.Timestep` instance, which can be passed to a trajectory writer. If :attr:`~AtomGroup.ts` is modified then these modifications will be present until the frame number changes (which typically happens when the underlying trajectory frame changes). It is not possible to assign a new :class:`~MDAnalysis.coordinates.base.Timestep` to the :attr:`AtomGroup.ts` attribute; change attributes of the object. """ trj_ts = self.universe.trajectory.ts # original time step if self._ts is None or self._ts.frame != trj_ts.frame: # create a timestep of same type as the underlying trajectory self._ts = trj_ts.copy_slice(self.indices) return self._ts
[docs]class Residue(AtomGroup): """A group of atoms corresponding to a residue. Pythonic access to atoms: - Using a atom name as attribute returns the matching atom (a :class:`Atom` instance), i.e. ``r.name``. Example:: >>> from MDAnalysis.tests.datafiles import PSF,DCD >>> u = Universe(PSF,DCD) >>> print(u.s4AKE.r1.CA) # C-alpha of M1 < Atom 5: name 'CA' of type '22' of resname 'MET', resid 1 and segid '4AKE'> - ``r['name']`` or ``r[id]`` - returns the atom corresponding to that name :Data: :attr:`Residue.name` Three letter residue name. :attr:`Residue.id` Numeric (integer) resid, taken from the topology. :attr:`Residue.resnum` Numeric canonical residue id (e.g. as used in the PDB structure). .. Note:: Creating a :class:`Residue` modifies the underlying :class:`Atom` instances. Each :class:`Atom` can only belong to a single :class:`Residue`. .. versionchanged:: 0.7.4 Added :attr:`Residue.resnum` attribute and *resnum* keyword argument. """ ## FIXME (see below, Issue 70) ##_cache = {} def __init__(self, name, id, atoms, resnum=None): super(Residue, self).__init__(atoms) self.name = name self.id = id if resnum is not None: self.resnum = resnum else: self.resnum = self.id # TODO: get resnum from topologies that support it self.segment = None for i, a in enumerate(atoms): a.id = i a.resnum = self.resnum a.residue = self self._cls = AtomGroup # Should I cache the positions of atoms within a residue? # FIXME: breaks when termini are used to populate the cache; termini typically # have the SAME residue name but different atoms!!! Issue 70 ##if not Residue._cache.has_key(name): ## Residue._cache[name] = dict([(a.name, i) for i, a in enumerate(self._atoms)])
[docs] def phi_selection(self): """AtomGroup corresponding to the phi protein backbone dihedral C'-N-CA-C. :Returns: 4-atom selection in the correct order. If no C' found in the previous residue (by resid) then this method returns ``None``. """ sel = self.universe.select_atoms( 'segid %s and resid %d and name C' % (self.segment.id, self.id - 1)) + \ self['N'] + self['CA'] + self['C'] if len(sel) == 4: # select_atoms doesnt raise errors if nothing found, so check size return sel else: return None
[docs] def psi_selection(self): """AtomGroup corresponding to the psi protein backbone dihedral N-CA-C-N'. :Returns: 4-atom selection in the correct order. If no N' found in the following residue (by resid) then this method returns ``None``. """ sel = self['N'] + self['CA'] + self['C'] + \ self.universe.select_atoms( 'segid %s and resid %d and name N' % (self.segment.id, self.id + 1)) if len(sel) == 4: return sel else: return None
[docs] def omega_selection(self): """AtomGroup corresponding to the omega protein backbone dihedral CA-C-N'-CA'. omega describes the -C-N- peptide bond. Typically, it is trans (180 degrees) although cis-bonds (0 degrees) are also occasionally observed (especially near Proline). :Returns: 4-atom selection in the correct order. If no C' found in the previous residue (by resid) then this method returns ``None``. """ nextres = self.id + 1 segid = self.segment.id sel = self['CA'] + self['C'] + \ self.universe.select_atoms( 'segid %s and resid %d and name N' % (segid, nextres), 'segid %s and resid %d and name CA' % (segid, nextres)) if len(sel) == 4: return sel else: return None
[docs] def chi1_selection(self): """AtomGroup corresponding to the chi1 sidechain dihedral N-CA-CB-CG. :Returns: 4-atom selection in the correct order. If no CB and/or CG is found then this method returns ``None``. .. versionadded:: 0.7.5 """ try: return self['N'] + self['CA'] + self['CB'] + self['CG'] except (SelectionError, NoDataError): return None
def __repr__(self): return "<Residue {name}, {id}>".format( name=self.name, id=self.id)
[docs]class ResidueGroup(AtomGroup): """A group of residues. Pythonic access to atoms: - Using a atom name as attribute returns a list of all atoms (a :class:`AtomGroup`) of the same name. Example:: >>> from MDAnalysis.tests.datafiles import PSF,DCD >>> u = Universe(PSF,DCD) >>> print(u.s4AKE.MET.CA) # C-alpha of all Met <AtomGroup with 6 atoms> :Data: :attr:`ResidueGroup._residues` """ _containername = "_residues" def __init__(self, residues): """Initialize the ResidueGroup with a list of :class:`Residue` instances.""" self._residues = residues atoms = [] for res in residues: atoms.extend(res.atoms) super(ResidueGroup, self).__init__(atoms) self._cls = self.__class__ def _set_residues(self, name, value, **kwargs): """Set attribute *name* to *value* for all residues in the :class:`ResidueGroup`. If *value* is a sequence of the same length as the :class:`ResidueGroup` (:attr:`AtomGroup.residues`) then each :class:`Residue`'s property *name* is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`ResidueGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.5 .. versionchanged:: 0.8 Can set residues to distinct values by providing a sequence or iterable. """ values = util.asiterable(value) if len(values) == 1: self._set_atoms(name, values[0], **kwargs) elif len(values) == len(self.residues): for r, value in itertools.izip(self.residues, values): r._set_atoms(name, value, **kwargs) else: raise ValueError("set_residues: can only set all atoms to a single value or each atom to a distinct one " "but len(residues)={0} whereas len(value)={1}".format(len(self.residues), len(values))) # also fix self --- otherwise users will get confused if the changes are not reflected in the # object they are currently using (it works automatically for AtomGroup but not higher order groups) # # This is a hack to be able to set properties on Atom and Residue # instances where they have different names attr = {'resname': 'name', 'resid': 'id'} for r, value in itertools.izip(self.residues, itertools.cycle(values)): attrname = attr.get(name, name) if hasattr(r, attrname): # should use __slots__ on Residue and try/except here setattr(r, attrname, value) set = _set_residues @property def resids(self): """Returns an array of residue numbers. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([r.id for r in self.residues]) @property def resnames(self): """Returns an array of residue names. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([r.name for r in self.residues]) @property def resnums(self): """Returns an array of canonical residue numbers. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([r.resnum for r in self.residues]) @property def segids(self): """Returns an array of segment names. .. note:: uses the segment of the first atom in each residue for the segment name returned .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ # a bit of a hack to use just return np.array([r[0].segid for r in self.residues])
[docs] def set_resids(self, resid): """Set the resids to integer *resid* for **all residues** in the :class:`ResidueGroup`. If *resid* is a sequence of the same length as the :class:`ResidueGroup` then each :attr:`Atom.resid` is set to the corresponding value together with the :attr:`Residue.id` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. Note:: Changing resids can change the topology. Assigning the same *resid* to multiple residues will **merge** these residues. The new residue name will be the name of the first old residue in the merged residue. .. Warning:: The values of *this* :class:`ResidueGroup` are not being changed. You **must create a new** :class:`ResidueGroup` **from the** :class:`Universe` --- only :class:`Atom` instances are changed, everything else is derived from these atoms. .. versionadded:: 0.8 .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ super(ResidueGroup, self).set_resids(resid)
set_resid = deprecate(set_resids, old_name='set_resid', new_name='set_resids')
[docs] def set_resnums(self, resnum): """Set the resnums to *resnum* for **all residues** in the :class:`ResidueGroup`. If *resnum* is a sequence of the same length as the :class:`ResidueGroup` then each :attr:`Atom.resnum` is set to the corresponding value together with the :attr:`Residue.resnum` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. Note:: Changing *resnum* will not affect the topology: you can have multiple residues with the same *resnum*. .. SeeAlso:: :meth:`set_resid` .. versionadded:: 0.7.4 .. versionchanged:: 0.7.5 Also changes the residues. .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ super(ResidueGroup, self).set_resnums(resnum)
set_resnum = deprecate(set_resnums, old_name='set_resnum', new_name='set_resnums')
[docs] def set_resnames(self, resname): """Set the resnames to string *resname* for **all residues** in the :class:`ResidueGroup`. If *resname* is a sequence of the same length as the :class:`ResidueGroup` then each :attr:`Atom.resname` is set to the corresponding value together with the :attr:`Residue.name` of the residue the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.7.4 .. versionchanged:: 0.7.5 Also changes the residues. .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ super(ResidueGroup, self).set_resnames(resname)
set_resname = deprecate(set_resnames, old_name='set_resname', new_name='set_resnames') # All other AtomGroup.set_xxx() methods should just work as # ResidueGroup.set_xxx() because we overrode self.set(); the ones above # where kept separate because we can save a call to build_residues() # because there is no ambiguity as which residues are changed. def __repr__(self): return "<ResidueGroup {res}>".format( res=repr(list(self.residues)))
[docs]class Segment(ResidueGroup): """A group of residues corresponding to one segment of the topology. Pythonic access to residues: - The attribute rN returns the N-th residue :class:`Residue` of the segment (numbering starts at N=1). Example:: >>> from MDAnalysis.tests.datafiles import PSF,DCD >>> u = Universe(PSF,DCD) >>> print(u.s4AKE.r1) <Residue 'MET', 1> - Using a residue name as attribute returns a list of all residues (a :class:`ResidueGroup`) of the same name. Example:: >>> from MDAnalysis.tests.datafiles import PSF,DCD >>> u = Universe(PSF,DCD) >>> print(u.s4AKE.CYS) <ResidueGroup [<Residue 'CYS', 77>]> >>> print(u.s4AKE.MET) <ResidueGroup [<Residue 'MET', 1>, <Residue 'MET', 21>, <Residue 'MET', 34>, <Residue 'MET', 53>, <Residue 'MET', 96>, <Residue 'MET', 174>]> :Data: :attr:`Segment.name` is the segid from the topology or the chain identifier when loaded from a PDB """ def __init__(self, name, residues): """Initialize a Segment with segid *name* from a list of :class:`Residue` instances.""" super(Segment, self).__init__(residues) self.name = name for res in self.residues: res.segment = self for atom in res: atom.segment = self self._cls = ResidueGroup @property def id(self): """Segment id (alias for :attr:`Segment.name`)""" return self.name @id.setter def id(self, x): self.name = x def __getattr__(self, attr): if attr[0] == 'r': resnum = int(attr[1:]) - 1 # 1-based for the user, 0-based internally return self[resnum] else: # There can be multiple residues with the same name r = [] for res in self.residues: if (res.name == attr): r.append(res) if (len(r) == 0): return super(Segment, self).__getattr__(attr) # elif (len(r) == 1): return r[0] ## creates unexpected behaviour (Issue 47) else: return ResidueGroup(r) def __repr__(self): return "<Segment {name}>".format( name=self.name)
[docs]class SegmentGroup(ResidueGroup): """A group of segments. Pythonic access to segments: - Using a segid as attribute returns the segment. Because of python language rule, any segid starting with a non-letter character is prefixed with 's', thus '4AKE' --> 's4AKE'. Example:: >>> from MDAnalysis.tests.datafiles import PSF,DCD >>> u = Universe(PSF,DCD) >>> print(u.atoms.segments.s4AKE) # segment 4AKE <AtomGroup with 3314 atoms> - Indexing the group returns the appropriate segment. :Data: :attr:`SegmentGroup._segments` """ _containername = "_segments" def __init__(self, segments): """Initialize the SegmentGroup with a list of :class:`Segment` instances.""" self._segments = segments residues = [] for s in segments: residues.extend(s.residues) super(SegmentGroup, self).__init__(residues) self._cls = self.__class__ def _set_segments(self, name, value, **kwargs): """Set attribute *name* to *value* for all :class:`Segment` in this :class:`AtomGroup`. If *value* is a sequence of the same length as the :class:`SegmentGroup` (:attr:`AtomGroup.residues`) then each :class:`Segment`'s property *name* is set to the corresponding value. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`SegmentGroup` then a :exc:`ValueError` is raised. .. versionadded:: 0.8 """ values = util.asiterable(value) if len(values) == 1: self._set_atoms(name, values[0], **kwargs) elif len(values) == len(self.segments): for s, value in itertools.izip(self.segments, values): s._set_atoms(name, value, **kwargs) else: raise ValueError("set_segments: can only set all atoms to a single value or each atom to a distinct one " "but len(segments)={0} whereas len(value)={1}".format(len(self.segments), len(values))) set = _set_segments @property def segids(self): """Returns an array of segment names. .. versionchanged:: 0.8 Returns a :class:`numpy.ndarray` .. versionchanged:: 0.11.0 Now a property and returns array of length `len(self)` """ return np.array([s.name for s in self.segments])
[docs] def set_segids(self, segid): """Set the segids to *segid* for all atoms in the :class:`SegmentGroup`. If *segid* is a sequence of the same length as the :class:`SegmentGroup` then each :attr:`Atom.segid` is set to the corresponding value together with the :attr:`Segment.id` of the segment the atom belongs to. If *value* is neither of length 1 (or a scalar) nor of the length of the :class:`AtomGroup` then a :exc:`ValueError` is raised. .. Note:: :meth:`set_segid` can change the topology. This can be used to join segments or to break groups into multiple disjoint segments. Note that each :class:`Atom` can only belong to a single :class:`Segment`. .. versionadded:: 0.7.4 .. versionchanged:: 0.8 Can set atoms and residues to distinct values by providing a sequence or iterable. .. versionchanged:: 0.11.0 Made plural to make consistent with corresponding property """ super(SegmentGroup, self).set_segids(segid)
set_segid = deprecate(set_segids, old_name='set_segid', new_name='set_segids') def __getattr__(self, attr): if attr.startswith('s') and attr[1].isdigit(): attr = attr[1:] # sNxxx only used for python, the name is stored without s-prefix seglist = [segment for segment in self.segments if segment.name == attr] if len(seglist) == 0: return super(SegmentGroup, self).__getattr__(attr) if len(seglist) > 1: warnings.warn("SegmentGroup: Multiple segments with the same name {0};" " a combined, NON-CONSECUTIVE " "Segment is returned.".format(attr), category=SelectionWarning) #return Segment(sum([s.residues for s in seglist])) ### FIXME: not working yet, need __add__ return seglist[0] return seglist[0] def __repr__(self): return "<SegmentGroup {segnames}>".format( segnames=repr(list(self.segments)))
[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 CHARMM CRD. See :ref:`Supported topology formats` for what kind of topologies can be read. A trajectory 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, or 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. Examples for setting up a 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 Select atoms, with syntax similar to CHARMM (see :class:`~Universe.select_atoms` for details):: u.select_atoms(...) *Attributes:* - :attr:`Universe.trajectory`: currently loaded trajectory reader; :attr:`Universe.trajectory.ts` is the current time step - :attr:`Universe.dimensions`: current system dimensions (simulation unit cell, if set in the trajectory) - :attr:`Universe.bonds`: TopologyGroup of bonds in Universe, also :attr:`Universe.angles`, :attr:`Universe.dihedrals`, and :attr:`Universe.impropers` (low level access through :attr:`Universe._topology`) .. Note:: If atom attributes such as element, mass, or charge are not explicitly provided in the topology file then MDAnalysis tries to guess them (see :mod:`MDAnalysis.topology.tables`). This does not always work and if you require correct values (e.g. because you want to calculate the center of mass) then you need to make sure that MDAnalysis gets all the information needed. .. versionchanged:: 0.7.5 Can also read multi-frame PDB files with the :class:`~MDAnalysis.coordinates.PDB.PrimitivePDBReader`. .. versionchanged:: 0.8 Parse arbitrary number of arguments as a single topology file and a sequence of trajectories. .. versionchanged:: 0.9.0 Topology information now loaded lazily, but can be forced with :meth:`build_topology`. Changed :attr:`bonds` attribute to be a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup`. Added :attr:`angles` and :attr:`torsions` attribute as :class:`~MDAnalysis.core.topologyobjects.TopologyGroup`. Added fragments to Universe cache .. versionchanged:: 0.11.0 :meth:`make_anchor`, :meth:`remove_anchor`, :attr:`is_anchor`, and :attr:`anchor_name` were added to support the pickling/unpickling of :class:`AtomGroup`. Deprecated :meth:`selectAtoms` in favour of :meth:`select_atoms`. """ def __init__(self, *args, **kwargs): """Initialize the central MDAnalysis Universe object. :Arguments: *topologyfile* 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. A "structure" file (PSF, PDB or GRO, in the sense of a topology) is always required. *coordinatefile* A trajectory (such as CHARMM DCD, Gromacs XTC/TRR/GRO, XYZ, XYZ.bz2) or a PDB that will provide coordinates, possibly multiple frames. If a **list of filenames** is provided then they are sequentially read and appear as one single trajectory to the Universe. The list can contain different file formats. .. deprecated:: 0.8 Do not use the *coordinatefile* keyword argument, just provide trajectories as positional arguments. *permissive* currently only relevant for PDB files: Set to ``True`` in order to ignore most errors and read typical MD simulation PDB files; set to ``False`` to read with the Bio.PDB reader, which can be useful for real Protein Databank PDB files. ``None`` selects the MDAnalysis default (which is set in :class:`MDAnalysis.core.flags`) [``None``] *topology_format* provide the file format of the topology file; ``None`` guesses it from the file extension [``None``] Can also pass a subclass of :class:`MDAnalysis.topology.base.TopologyReader` to define a custom reader to be used on the topology file. *format* 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.Reader` to define a custom reader to be used on the trajectory file. *guess_bonds* Once Universe has been loaded, attempt to guess the connectivity between atoms. This will populate the .bonds .angles and .dihedrals attributes of the Universe. *vdwradii* For use with *guess_bonds*. Supply a dict giving a vdwradii for each atom type which are used in guessing bonds. *is_anchor* When unpickling instances of :class:`MDAnalysis.core.AtomGroup.AtomGroup` existing Universes are searched for one where to anchor those atoms. Set to ``False`` to prevent this Universe from being considered. [``True``] *anchor_name* Setting to other than ``None`` will cause :class:`MDAnalysis.core.AtomGroup.AtomGroup` instances pickled from the Universe to only unpickle if a compatible Universe with matching *anchor_name* is found. *is_anchor* will be ignored in this case but will still be honored when unpickling :class:`MDAnalysis.core.AtomGroup.AtomGroup` instances pickled with *anchor_name*==``None``. [``None``] This class tries to do the right thing: 1. If file with topology and coordinate information (such as PDB, GRO, CRD, ...) is provided instead of a topology file and no *coordinatefile* then the coordinates are taken from the first file. Thus you can load a functional universe with :: u = Universe('1ake.pdb') If you want to specify the coordinate file format yourself you can do so using the *format* keyword:: u = Universe('1ake.ent1', format='pdb') 2. If only a topology file without coordinate information is provided one will have to load coordinates manually using :meth:`Universe.load_new`. The file format of the topology file can be explicitly set with the *topology_format* keyword. .. versionchanged:: 0.7.4 New *topology_format* and *format* parameters to override the file format detection. .. versionchanged:: 0.10.0 Added ``'guess_bonds'`` keyword to cause topology to be guessed on Universe creation. Deprecated ``'bonds'`` keyword, use ``'guess_bonds'`` instead. .. versionchanged:: 0.11.0 Added the *is_anchor* and *anchor_name* keywords for finer behavior control when unpickling instances of :class:`MDAnalysis.core.AtomGroup.AtomGroup`. """ from ..topology.core import get_parser_for from ..topology.base import TopologyReader from ..coordinates.base import ProtoReader # managed attribute holding Reader self._trajectory = None # Cache is used to store objects which are built lazily into Universe # Currently cached objects (managed property name and cache key): # - bonds # - angles # - dihedrals # - improper dihedrals # - fragments # Cached stuff is handled using util.cached decorator self._cache = dict() if len(args) == 0: # create an empty universe self._topology = dict() self.atoms = AtomGroup([]) return self.filename = args[0] # old behaviour (explicit coordfile) overrides new behaviour coordinatefile = kwargs.pop('coordinatefile', args[1:]) topology_format = kwargs.pop('topology_format', None) if len(args) == 1 and not coordinatefile: # special hacks to treat a coordinate file as a coordinate AND topology file # coordinatefile can be None or () (from an empty slice args[1:]) if kwargs.get('format', None) is None: kwargs['format'] = topology_format elif topology_format is None: topology_format = kwargs.get('format', None) # if passed a Reader, use that fmt = kwargs.get('format', None) try: if issubclass(fmt, ProtoReader): coordinatefile = self.filename except TypeError: # or if file is known as a topology & coordinate file, use that if fmt is None: fmt = util.guess_format(self.filename) if (fmt in MDAnalysis.coordinates._trajectory_readers and fmt in MDAnalysis.topology._topology_parsers): coordinatefile = self.filename # Fix by SB: make sure coordinatefile is never an empty tuple if len(coordinatefile) == 0: coordinatefile = None # build the topology (or at least a list of atoms) try: # Try and check if the topology format is a TopologyReader if issubclass(topology_format, TopologyReader): parser = topology_format except TypeError: # But strings/None raise TypeError in issubclass perm = kwargs.get('permissive', MDAnalysis.core.flags['permissive_pdb_reader']) parser = get_parser_for(self.filename, permissive=perm, format=topology_format) try: with parser(self.filename, universe=self) as p: self._topology = p.parse() except IOError as err: raise IOError("Failed to load from the topology file {0}" " with parser {1}.\n" "Error: {2}".format(self.filename, parser, err)) except ValueError as err: raise ValueError("Failed to construct topology from file {0}" " with parser {1} \n" "Error: {2}".format(self.filename, parser, err)) # Generate atoms, residues and segments self._init_topology() # Load coordinates self.load_new(coordinatefile, **kwargs) # Deprecated bonds mode handling here, remove eventually. if 'bonds' in kwargs: warnings.warn("The 'bonds' keyword has been deprecated" " and will be removed in 0.11.0." " Please use 'guess_bonds' instead.") if kwargs.get('bonds') in ['all', True]: kwargs['guess_bonds'] = True if kwargs.get('guess_bonds', False): self.atoms.guess_bonds(vdwradii=kwargs.get('vdwradii',None)) # For control of AtomGroup unpickling if kwargs.get('is_anchor', True): self.make_anchor() self.anchor_name = kwargs.get('anchor_name') def _clear_caches(self, *args): """Clear cache for all *args*. If not args are provided, all caches are cleared. .. versionadded 0.9.0 """ if len(args) == 0: self._cache = dict() else: for name in args: try: del self._cache[name] except KeyError: pass def _fill_cache(self, name, value): """Populate _cache[name] with value. .. versionadded:: 0.9.0 """ self._cache[name] = value def _init_topology(self): """Populate Universe attributes from the structure dictionary *_topology*. """ self.atoms = AtomGroup(self._topology['atoms']) # XXX: add H-bond information here if available from psf (or other sources) # segment instant selectors self._build_segments() def _build_segments(self): """Parse list of atoms into segments. Because of Python's syntax rules, attribute names cannot start with a digit and so we prefix any segments starting with a digit with the letter 's'. For instance, '4AKE' becomes the segid instant selector 's4AKE'. .. warning:: this method also sets convenience attributes for segment access from tne universe :Returns: *segments* segment names modified with leading 's' characters if starting with a digit .. versionchanged:: 0.11.0 Now returns segment names, and does not modify ``self.atoms`` or ``self.residues`` """ from MDAnalysis.topology.core import build_segments segments = build_segments(self.atoms) for seg in segments: if seg.id[0].isdigit(): name = 's' + seg.id else: name = seg.id self.__dict__[name] = seg return segments def _init_top(self, cat, Top): """Initiate a generic form of topology. Arguments: *cat* The key which will be searched in the _topology dict. The key "guessed_" + cat will also be searched. *Top* Class of the topology object to be created. .. versionadded:: 0.10.0 """ defined = self._topology.get(cat, set()) guessed = self._topology.get('guessed_' + cat, set()) TopSet = top.TopologyGroup.from_indices(defined, self.atoms, bondclass=Top, guessed=False, remove_duplicates=True) TopSet += top.TopologyGroup.from_indices(guessed, self.atoms, bondclass=Top, guessed=True, remove_duplicates=True) return TopSet def _init_bonds(self): """Set bond information from u._topology['bonds'] .. versionchanged:: 0.9.0 Now returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` """ bonds = self._init_top('bonds', top.Bond) bondorder = self._topology.get('bondorder', None) if bondorder: for b in bonds: try: b.order = bondorder[b.indices] except KeyError: pass return bonds def _init_angles(self): """Builds angle information from u._topology['angles'] Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 Now reads guessed angles and tags them appropriately. """ return self._init_top('angles', top.Angle) def _init_dihedrals(self): """Builds dihedral information from u._topology['dihedrals'] Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 Now reads guessed torsions and tags them appropriately. .. versionchanged:: 0.11.0 Renamed to _init_dihedrals (was _init_torsions) """ return self._init_top('dihedrals', top.Dihedral) def _init_impropers(self): """Build improper dihedral information from u._topology['impropers'] Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` .. versionadded:: 0.9.0 .. versionchanged:: 0.10.0 """ return self._init_top('impropers', top.ImproperDihedral) def _init_fragments(self): """Build all fragments in the Universe Generally built on demand by an Atom querying its fragment property. .. versionadded:: 0.9.0 """ # Check that bond information is present, else inform bonds = self.bonds if not bonds: raise NoDataError("Fragments require that the Universe has Bond information") # This current finds all fragments from all Atoms # Could redo this to only find fragments for a queried atom (ie. only fill out # a single fragment). This would then make it scale better for large systems. # eg: # try: # return self._fragDict[a] # except KeyError: # self._init_fragments(a) # builds the fragment a belongs to class _fragset(object): """Normal sets aren't hashable, this is""" def __init__(self, ats): self.ats = set(ats) def __iter__(self): return iter(self.ats) def add(self, other): self.ats.add(other) def update(self, other): self.ats.update(other.ats) f = dict.fromkeys(self.atoms, None) # each atom starts with its own list for a1, a2 in bonds: # Iterate through all bonds if not (f[a1] or f[a2]): # New set made here new = _fragset([a1, a2]) f[a1] = f[a2] = new elif f[a1] and not f[a2]: # If a2 isn't in a fragment, add it to a1's f[a1].add(a2) f[a2] = f[a1] elif not f[a1] and f[a2]: # If a1 isn't in a fragment, add it to a2's f[a2].add(a1) f[a1] = f[a2] elif f[a1] is f[a2]: # If they're in the same fragment, do nothing continue else: # If they are both in different fragments, combine fragments f[a1].update(f[a2]) f.update(dict((a, f[a1]) for a in f[a2])) # Lone atoms get their own fragment f.update(dict((a, _fragset((a,))) for a, val in f.items() if not val)) # All the unique values in f are the fragments frags = tuple([AtomGroup(list(a.ats)) for a in set(f.values())]) return frags @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 @property @cached('fragments') def fragments(self): """Read only tuple of fragments in the Universe .. versionadded 0.9.0 """ return self._init_fragments() @property @cached('bondDict') def _bondDict(self): """Lazily built dictionary of bonds Translates Atom to list of bonds .. versionadded:: 0.9.0 """ bonds = self.bonds bd = defaultdict(list) if not bonds: pass else: for b in bonds: for a in b: bd[a].append(b) return bd @property @cached('angleDict') def _angleDict(self): """Lazily built dictionary of angles Translates Atom to list of angles .. versionadded:: 0.9.0 """ bonds = self.angles bd = defaultdict(list) if not bonds: pass else: for b in bonds: for a in b: bd[a].append(b) return bd @property @cached('dihedralDict') def _dihedralDict(self): """Lazily built dictionary of dihedrals Translates Atom to list of dihedrals .. versionadded:: 0.9.0 .. versionchanged:: 0.11.0 Renamed to _dihedralDict (was _torsionDict) """ bonds = self.dihedrals bd = defaultdict(list) if bonds is None: pass else: for b in bonds: for a in b: bd[a].append(b) return bd @property @cached('improperDict') def _improperDict(self): """Lazily built dictionary of improper dihedrals Translates Atom to list of improper dihedrals .. versionadded:: 0.9.0 """ bonds = self.impropers bd = defaultdict(list) if bonds is None: pass else: for b in bonds: for a in b: bd[a].append(b) return bd @property @cached('fragDict') def _fragmentDict(self): """Lazily built dictionary of fragments. Translates :class:`Atom` objects into the fragment they belong to. The Atom.fragment managed property queries this dictionary. .. versionadded 0.9.0 """ frags = self.fragments # will build if not built fd = dict() for f in frags: for a in f: fd[a] = f return fd
[docs] def build_topology(self): """ Bond angle and dihedral information is lazily constructed into the Universe. This method forces all this information to be loaded. .. versionadded 0.9.0 """ if 'bonds' not in self._cache: self._cache['bonds'] = self._init_bonds() if 'angles' not in self._cache: self._cache['angles'] = self._init_angles() if 'dihedrals' not in self._cache: self._cache['dihedrals'] = self._init_dihedrals() if 'impropers' not in self._cache: self._cache['impropers'] = self._init_impropers()
@property def residues(self): return self.atoms.residues @property def segments(self): return self.atoms.segments @property @cached('bonds') def bonds(self): """ Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` of all bonds in the Universe. .. versionchanged:: 0.9.0 Now a lazily built :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` .. versionchanged:: 0.9.2 Now can return empty TopologyGroup """ return self._init_bonds() @bonds.setter def bonds(self, bondlist): """Can set bonds by supplying an iterable of bond tuples. Each bond tuple must contain the zero based indices of the two Atoms in the bond .. versionadded:: 0.9.0 """ self._fill_cache('bonds', bondlist) self._clear_caches('bondDict') @bonds.deleter def bonds(self): """Delete the bonds from Universe This must also remove the per atom record of bonds (bondDict) .. versionadded:: 0.9.0 """ self._clear_caches('bonds', 'bondDict') @property @cached('angles') def angles(self): """ Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` of all angles in the Universe .. versionadded:: 0.9.0 .. versionchanged:: 0.9.2 Now can return empty TopologyGroup """ return self._init_angles() @angles.setter def angles(self, bondlist): self._fill_cache('angles', bondlist) self._clear_caches('angleDict') @angles.deleter def angles(self): self._clear_caches('angles', 'angleDict') @property @cached('dihedrals') def dihedrals(self): """ Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` of all dihedrals in the Universe .. versionadded:: 0.9.0 .. versionchanged:: 0.9.2 Now can return empty TopologyGroup """ return self._init_dihedrals() @dihedrals.setter def dihedrals(self, bondlist): self._fill_cache('dihedrals', bondlist) self._clear_caches('dihedralDict') @dihedrals.deleter def dihedrals(self): self._clear_caches('dihedrals', 'dihedralDict') @property @cached('impropers') def impropers(self): """ Returns a :class:`~MDAnalysis.core.topologyobjects.TopologyGroup` of all improper dihedrals in the Universe .. versionadded:: 0.9.0 .. versionchanged:: 0.9.2 Now can return empty TopologyGroup """ return self._init_impropers() @impropers.setter def impropers(self, bondlist): self._fill_cache('impropers', bondlist) self._clear_caches('improperDict') @impropers.deleter def impropers(self): self._clear_caches('impropers', 'improperDict')
[docs] def load_new(self, filename, **kwargs): """Load coordinates from *filename*, using the suffix to detect file format. :Arguments: *filename* the coordinate file (single frame or trajectory) *or* a list of filenames, which are read one after another. *permissive* currently only relevant for PDB files: Set to ``True`` in order to ignore most errors and read typical MD simulation PDB files; set to ``False`` to read with the Bio.PDB reader, which can be useful for real Protein Databank PDB files. ``None`` selects the MDAnalysis default (which is set in :class:`MDAnalysis.core.flags`) [``None``] *format* 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.Reader` to define a custom reader to be used on the trajectory file. *kwargs* Other kwargs are passed to the trajectory reader (only for advanced use) :Returns: (filename, trajectory_format) or ``None`` if *filename* == ``None`` :Raises: :exc:`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.base.ChainReader` but directly by its specialized file format reader, which typically has more features than the :class:`~MDAnalysis.coordinates.base.ChainReader`. """ if filename is None: return import MDAnalysis.core from ..coordinates.core import get_reader_for from ..coordinates.base import ProtoReader 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)) reader_format = kwargs.pop('format', None) perm = kwargs.get('permissive', MDAnalysis.core.flags['permissive_pdb_reader']) reader = None # Check if we were passed a Reader to use try: if reader_format is not None and issubclass(reader_format, ProtoReader): reader = reader_format except TypeError: pass if not reader: # Check if we need to use Chain reader if util.iterable(filename): # Save the format and pass this to ChainReader kwargs.update({'format': reader_format}) reader_format='CHAIN' try: reader = get_reader_for(filename, permissive=perm, format=reader_format) except TypeError 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, **kwargs) # unified trajectory API if self.trajectory.n_atoms != self.atoms.n_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)) return filename, self.trajectory.format
[docs] def select_atoms(self, sel, *othersel, **selgroups): """Select atoms using a CHARMM selection string. Returns an :class:`AtomGroup` with atoms sorted according to their index in the psf (this is to ensure that there aren't any duplicates, which can happen with complicated selections). Existing :class:`AtomGroup` objects can be passed as named arguments, which will then be available to the selection parser. Subselections can be grouped with parentheses. Example:: >>> sel = universe.select_atoms("segid DMPC and not ( name H* or name O* )") >>> sel <AtomGroup with 3420 atoms> >>> universe.select_atoms("around 10 group notHO", notHO=sel) <AtomGroup with 1250 atoms> .. Note:: If exact ordering of atoms is required (for instance, for :meth:`~AtomGroup.angle` or :meth:`~AtomGroup.dihedral` calculations) then one supplies selections *separately* in the required order. Also, when multiple :class:`AtomGroup` instances are concatenated with the ``+`` operator then the order of :class:`Atom` instances is preserved and duplicates are not removed. .. SeeAlso:: :ref:`selection-commands-label` for further details and examples. The selection parser understands the following CASE SENSITIVE *keywords*: **Simple selections** protein, backbone, nucleic, nucleicbackbone selects all atoms that belong to a standard set of residues; a protein is identfied by a hard-coded set of residue names so it may not work for esoteric residues. segid *seg-name* select by segid (as given in the topology), e.g. ``segid 4AKE`` or ``segid DMPC`` resid *residue-number-range* resid can take a single residue number or a range of numbers. A range consists of two numbers separated by a colon (inclusive) such as ``resid 1:5``. A residue number ("resid") is taken directly from the topology. resnum *resnum-number-range* resnum is the canonical residue number; typically it is set to the residue id in the original PDB structure. resname *residue-name* select by residue name, e.g. ``resname LYS`` name *atom-name* select by atom name (as given in the topology). Often, this is force field dependent. Example: ``name CA`` (for C&alpha; atoms) or ``name OW`` (for SPC water oxygen) type *atom-type* select by atom type; this is either a string or a number and depends on the force field; it is read from the topology file (e.g. the CHARMM PSF file contains numeric atom types). It has non-sensical values when a PDB or GRO file is used as a topology. atom *seg-name* *residue-number* *atom-name* a selector for a single atom consisting of segid resid atomname, e.g. ``DMPC 1 C2`` selects the C2 carbon of the first residue of the DMPC segment altloc *alternative-location* a selection for atoms where alternative locations are available, which is often the case with high-resolution crystal structures e.g. `resid 4 and resname ALA and altloc B` selects only the atoms of ALA-4 that have an altloc B record. **Boolean** not all atoms not in the selection, e.g. ``not protein`` selects all atoms that aren't part of a protein and, or combine two selections according to the rules of boolean algebra, e.g. ``protein and not (resname ALA or resname LYS)`` selects all atoms that belong to a protein, but are not in a lysine or alanine residue **Geometric** around *distance* *selection* selects all atoms a certain cutoff away from another selection, e.g. ``around 3.5 protein`` selects all atoms not belonging to protein that are within 3.5 Angstroms from the protein point *x* *y* *z* *distance* selects all atoms within a cutoff of a point in space, make sure coordinate is separated by spaces, e.g. ``point 5.0 5.0 5.0 3.5`` selects all atoms within 3.5 Angstroms of the coordinate (5.0, 5.0, 5.0) prop [abs] *property* *operator* *value* selects atoms based on position, using *property* **x**, **y**, or **z** coordinate. Supports the **abs** keyword (for absolute value) and the following *operators*: **<, >, <=, >=, ==, !=**. For example, ``prop z >= 5.0`` selects all atoms with z coordinate greater than 5.0; ``prop abs z <= 5.0`` selects all atoms within -5.0 <= z <= 5.0. **Connectivity** byres *selection* selects all atoms that are in the same segment and residue as selection, e.g. specify the subselection after the byres keyword **Index** bynum *index-range* selects all atoms within a range of (1-based) inclusive indices, e.g. ``bynum 1`` selects the first atom in the universe; ``bynum 5:10`` selects atoms 5 through 10 inclusive. All atoms in the :class:`MDAnalysis.Universe` are consecutively numbered, and the index runs from 1 up to the total number of atoms. **Preexisting selections** group *group-name* selects the atoms in the :class:`AtomGroup` passed to the function as an argument named *group-name*. Only the atoms common to *group-name* and the instance :meth:`~select_atoms` was called from will be considered. *group-name* will be included in the parsing just by comparison of atom indices. This means that it is up to the user to make sure they were defined in an appropriate :class:`Universe`. fullgroup *group-name* just like the ``group`` keyword with the difference that all the atoms of *group-name* are included. The resulting selection may therefore have atoms that were initially absent from the instance :meth:`~select_atoms` was called from. .. versionchanged:: 0.7.4 Added *resnum* selection. .. versionchanged:: 0.8.1 Added *group* and *fullgroup* selections. """ from . import Selection # can ONLY import in method, otherwise cyclical import! atomgrp = Selection.Parser.parse(sel, selgroups).apply(self) if len(othersel) == 0: return atomgrp else: # Generate a selection for each selection string #atomselections = [atomgrp] for sel in othersel: atomgrp = atomgrp + Selection.Parser.parse(sel, selgroups).apply(self) #atomselections.append(Selection.Parser.parse(sel).apply(self)) #return tuple(atomselections) return atomgrp
selectAtoms = deprecate(select_atoms, old_name='selectAtoms', new_name='select_atoms') 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 "") def __getstate__(self): raise NotImplementedError def __setstate__(self, state): raise NotImplementedError # Properties @property def dimensions(self): """Current dimensions of the unitcell""" 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.base.Timestep`, it changes its contents while one is stepping through the trajectory. .. Note:: In order to access the coordinates it is probably better to use the :meth:`AtomGroup.coordinates` method; for instance, all coordinates of the Universe as a numpy array: :meth:`Universe.atoms.coordinates`. """ return self.trajectory.ts @property def trajectory(self): """Reference to trajectory reader object containing trajectory data.""" if not self._trajectory is 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 make_anchor(self): """Add this Universe to the list where anchors are searched for when unpickling :class:`MDAnalysis.core.AtomGroup.AtomGroup` instances. Silently proceeds if it is already on the list.""" MDAnalysis._anchor_universes.add(self)
[docs] def remove_anchor(self): """Remove this Universe from the list where anchors are searched for when unpickling :class:`MDAnalysis.core.AtomGroup.AtomGroup` instances. Silently proceeds if it is already not on the list.""" MDAnalysis._anchor_universes.discard(self)
@property def is_anchor(self): """Whether this Universe will be checked for anchoring when unpickling :class:`MDAnalysis.core.AtomGroup.AtomGroup` instances""" return self in MDAnalysis._anchor_universes @property def anchor_name(self): return self._anchor_name @anchor_name.setter def anchor_name(self, name): """Setting this attribute to anything other than ``None`` causes this Universe to be added to the list where named anchors are searched for when unpickling :class:`MDAnalysis.core.AtomGroup.AtomGroup` instances (silently proceeding if it already is on the list). Setting to ``None`` causes the removal from said list.""" self._anchor_name = name if name is None: MDAnalysis._named_anchor_universes.discard(self) else: MDAnalysis._named_anchor_universes.add(self) def _matches_unpickling(self, anchor_name, n_atoms, fname, trajname): if anchor_name is None or anchor_name == self.anchor_name: try: return len(self.atoms)==n_atoms and self.filename==fname and self.trajectory.filenames==trajname except AttributeError: # Only ChainReaders have filenames (plural) return len(self.atoms)==n_atoms and self.filename==fname and self.trajectory.filename==trajname else: return False
[docs]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: an instance of :class:`~MDAnalaysis.AtomGroup.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)
asUniverse = deprecate(as_Universe, old_name='asUniverse', new_name='as_Universe')
[docs]def Merge(*args): """Return a :class:`Universe` from two or more :class:`AtomGroup` instances. :class:`AtomGroup` instances can come from different Universes, or come directly from a :meth:`~Universe.select_atoms` call. It can also be used with a single :class:`AtomGroup` if the user wants to, for example, re-order the atoms in the Universe. :Arguments: One or more :class:`AtomGroup` instances. :Returns: an instance of :class:`~MDAnalaysis.AtomGroup.Universe` :Raises: :exc:`ValueError` for too few arguments or if an AtomGroup is empty and :exc:`TypeError` if arguments are not :class:`AtomGroup` instances. .. rubric:: 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. .. Note:: Merging does not create a full trajectory but only a single structure even if the input consists of one or more trajectories. .. versionchanged 0.9.0:: Raises exceptions instead of assertion errors. """ import MDAnalysis.topology.core if len(args) == 0: raise ValueError("Need at least one AtomGroup for merging") for a in args: if not isinstance(a, AtomGroup): raise TypeError(repr(a) + " is not an AtomGroup") for a in args: if len(a) == 0: raise ValueError("cannot merge empty AtomGroup") coords = np.vstack([a.coordinates() for a in args]) trajectory = MDAnalysis.coordinates.base.Reader(None) ts = MDAnalysis.coordinates.base.Timestep.from_coordinates(coords) setattr(trajectory, "ts", ts) trajectory.n_frames = 1 # create an empty Universe object u = Universe() u.trajectory = trajectory # create a list of Atoms, then convert it to an AtomGroup atoms = [copy.copy(a) for gr in args for a in gr] for a in atoms: a.universe = u # adjust the atom numbering for i, a in enumerate(atoms): a.index = i a.serial = i + 1 u.atoms = AtomGroup(atoms) # move over the topology offset = 0 tops = ['bonds', 'angles', 'dihedrals', 'impropers'] idx_lists = {t:[] for t in tops} 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) for t in tops: tg = getattr(ag, 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(map(lambda x:mapping[x], entry)) for entry in tg.to_indices()] idx_lists[t].extend(new_idx) for t in tops: u._topology[t] = idx_lists[t] # adjust the residue and segment numbering (removes any remaining references to the old universe) MDAnalysis.topology.core.build_residues(u.atoms) MDAnalysis.topology.core.build_segments(u.atoms) return u