Ejemplo n.º 1
0
def matchAlign(mobile, target, **kwargs):
    """Superpose *mobile* onto *target* based on best matching pair of chains.
    This function uses :func:`matchChains` for matching chains and returns a
    tuple that contains the following items:

      * *mobile* after it is superposed,
      * matching chain from *mobile* as a :class:`.AtomMap` instance,
      * matching chain from *target* as a :class:`.AtomMap` instance,
      * percent sequence identity of the match,
      * percent sequence overlap of the match.

    :arg mobile: atoms that contain a protein chain
    :type mobile: :class:`.Chain`, :class:`.AtomGroup`, :class:`.Selection`

    :arg target: atoms that contain a protein chain
    :type target: :class:`.Chain`, :class:`.AtomGroup`, :class:`.Selection`

    :arg tarsel: *target* atoms that will be used for alignment,
        default is ``'calpha'``
    :type tarsel: str

    :arg allcsets: align all coordinate sets of *mobile*, default is **True**
    :type allcsets: bool

    :keyword seqid: percent sequence identity, default is 90
    :type seqid: float

    :keyword overlap: percent overlap, default is 90
    :type overlap: float

    :keyword pwalign: perform pairwise sequence alignment
    :type pwalign: bool"""

    selstr = kwargs.pop('tarsel', 'calpha')
    if selstr == 'calpha':
        selstr = None
    subset = 'calpha'
    if selstr:
        if selstr in _SUBSETS:
            subset = selstr
        else:
            subset = 'all'
        sel = target.select(selstr)
        if sel is None:
            raise ValueError('selection {0} did not match any atoms'.format(
                repr(selstr)))
        chid = set(sel.getChids())
        if len(chid) == 1:
            chid = chid.pop()
            target = target.select('chain ' + chid)

    match = matchChains(mobile, target, subset=subset, **kwargs)
    if not match:
        return
    match = match[0]
    mob = match[0]
    tar = match[1]
    if selstr:
        which = SELECT.getIndices(tar, selstr)
        n_atoms = len(which)
    else:
        which = slice(None)
        n_atoms = len(tar)
        selstr = 'calpha'

    if kwargs.get('allcets', True):
        csets = list(range(mobile.numCoordsets()))  # PY3K: OK
    else:
        csets = [mobile.getACSIndex()]

    LOGGER.info('Alignment is based on {0} atoms matching {1}.'.format(
        n_atoms, repr(selstr)))
    printRMSD(tar._getCoords()[which],
              mob._getCoordsets()[:, which],
              msg='Before alignment ')
    for acsi in csets:
        mob.setACSIndex(acsi)
        mobile.setACSIndex(acsi)
        calcTransformation(mob._getCoords()[which],
                           tar._getCoords()[which]).apply(mobile)
    printRMSD(tar._getCoords()[which],
              mob._getCoordsets()[:, which],
              msg='After alignment  ')
    return (mobile, ) + match
Ejemplo n.º 2
0
    def testGetBoolArray(self):

        self.assertEqual(len(AM), len(SELECT.getBoolArray(AM, 'name CA')))
Ejemplo n.º 3
0
def matchAlign(mobile, target, **kwargs):
    """Superpose *mobile* onto *target* based on best matching pair of chains.
    This function uses :func:`matchChains` for matching chains and returns a
    tuple that contains the following items:

      * *mobile* after it is superposed,
      * matching chain from *mobile* as a :class:`.AtomMap` instance,
      * matching chain from *target* as a :class:`.AtomMap` instance,
      * percent sequence identity of the match,
      * percent sequence overlap of the match.

    :arg mobile: atoms that contain a protein chain
    :type mobile: :class:`.Chain`, :class:`.AtomGroup`, :class:`.Selection`

    :arg target: atoms that contain a protein chain
    :type target: :class:`.Chain`, :class:`.AtomGroup`, :class:`.Selection`

    :arg tarsel: *target* atoms that will be used for alignment,
        default is ``'calpha'``
    :type tarsel: str

    :arg allcsets: align all coordinate sets of *mobile*, default is **True**
    :type allcsets: bool

    :keyword seqid: percent sequence identity, default is 90
    :type seqid: float

    :keyword overlap: percent overlap, default is 90
    :type overlap: float

    :keyword pwalign: perform pairwise sequence alignment
    :type pwalign: bool"""

    selstr = kwargs.pop('tarsel', 'calpha')
    if selstr == 'calpha':
        selstr = None
    subset = 'calpha'
    if selstr:
        if selstr in _SUBSETS:
            subset = selstr
        else:
            subset = 'all'
        sel = target.select(selstr)
        if sel is None:
            raise ValueError('selection {0} did not match any atoms'
                             .format(repr(selstr)))
        chid = set(sel.getChids())
        if len(chid) == 1:
            chid = chid.pop()
            target = target.select('chain ' + chid)

    match = matchChains(mobile, target, subset=subset, **kwargs)
    if not match:
        return
    match = match[0]
    mob = match[0]
    tar = match[1]
    if selstr:
        which = SELECT.getIndices(tar, selstr)
        n_atoms = len(which)
    else:
        which = slice(None)
        n_atoms = len(tar)
        selstr = 'calpha'

    if kwargs.get('allcets', True):
        csets = range(mobile.numCoordsets())  # PY3K: OK
    else:
        csets = [mobile.getACSIndex()]

    LOGGER.info('Alignment is based on {0} atoms matching {1}.'
                .format(n_atoms, repr(selstr)))
    printRMSD(tar._getCoords()[which], mob._getCoordsets()[:, which],
              msg='Before alignment ')
    for acsi in csets:
        mob.setACSIndex(acsi)
        mobile.setACSIndex(acsi)
        calcTransformation(mob._getCoords()[which],
                           tar._getCoords()[which]).apply(mobile)
    printRMSD(tar._getCoords()[which], mob._getCoordsets()[:, which],
              msg='After alignment  ')
    return (mobile,) + match
Ejemplo n.º 4
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    def testGetBoolArray(self):

        self.assertEqual(len(AM), len(SELECT.getBoolArray(AM, 'name CA')))