Python utils.ilen函数代码示例

 def check_topology(self):
     self.section("topology")
     self.log("Number of Atoms:    %d" % ilen(self.t.topology.atoms))
     self.log("Number of Residues: %d" % ilen(self.t.topology.residues))
     self.log("Number of Chains:   %d" % ilen(self.t.topology.chains))
     self.log("Residue names:      %s" % str([r.name for r in self.t.topology.residues]))
     self.log("Unique atom names:  %s" % np.unique([a.name for a in self.t.topology.atoms]))

def _topology_from_subset(topology, atom_indices):
    """Create a new topology that only contains the supplied indices

    Note
    ----
    This really should be a copy constructor (class method) on Topology,
    but I want it to work on either the mdtraj topology OR the OpenMM
    topology. An inplace version for the topology object we have here
    is also available.

    Parameters
    ----------
    topology : topology
        The base topology
    atom_indices : list([int])
        The indices of the atoms to keep
    """
    newTopology = Topology()
    old_atom_to_new_atom = {}

    for chain in topology._chains:
        newChain = newTopology.add_chain()
        for residue in chain._residues:
            resSeq = getattr(residue, 'resSeq', None) or residue.index
            newResidue = newTopology.add_residue(residue.name, newChain,
                                                 resSeq)
            for atom in residue._atoms:
                if atom.index in atom_indices:
                    try:  # OpenMM Topology objects don't have serial attributes, so we have to check first.
                        serial = atom.serial
                    except AttributeError:
                        serial = None
                    newAtom = newTopology.add_atom(atom.name, atom.element,
                                                   newResidue, serial=serial)
                    old_atom_to_new_atom[atom] = newAtom

    bondsiter = topology.bonds
    if not hasattr(bondsiter, '__iter__'):
        bondsiter = bondsiter()

    for atom1, atom2 in bondsiter:
        try:
            newTopology.add_bond(old_atom_to_new_atom[atom1],
                                 old_atom_to_new_atom[atom2])
        except KeyError:
            pass
            # we only put bonds into the new topology if both of their partners
            # were indexed and thus HAVE a new atom

    # Delete empty residues
    for chain in newTopology._chains:
        chain._residues = [r for r in chain._residues if len(r._atoms) > 0]
    # Delete empty chains
    newTopology._chains = [c for c in newTopology._chains
                           if len(c._residues) > 0]
    # Re-set the numAtoms and numResidues
    newTopology._numAtoms = ilen(newTopology.atoms)
    newTopology._numResidues = ilen(newTopology.residues)

    return newTopology

 def check_topology(self):
     self.section("topology")
     self.log("Number of Atoms:    %d" % ilen(self.topology.atoms))
     self.log("Number of Residues: %d" % ilen(self.topology.residues))
     self.log("Number of Chains:   %d" % ilen(self.topology.chains))
     self.log(
         "Residues:           %s" % ", ".join(["%s (%d atoms)" % (r, ilen(r.atoms)) for r in self.topology.residues])
     )
     self.log("Unique atom names:  %s" % ", ".join(np.unique([a.name for a in self.topology.atoms])))

def test_load_multiframe():
    with open(get_fn('multiframe.pdb')) as f:
        pdb = PdbStructure(f)
        yield lambda: eq(len(pdb.models), 2)
        yield lambda: eq(len(pdb.models[0].chains), 1)
        yield lambda: eq(len(pdb.models[0].chains[0].residues), 3)
        yield lambda: eq(ilen(pdb.models[0].iter_atoms()), 22)

        yield lambda: eq(len(pdb.models[1].chains), 1)
        yield lambda: eq(len(pdb.models[1].chains[0].residues), 3)
        yield lambda: eq(ilen(pdb.models[1].iter_atoms()), 22)


    t = load(get_fn('multiframe.pdb'))
    yield lambda: eq(t.n_frames, 2)
    yield lambda: eq(t.n_atoms, 22)
    yield lambda: eq(t.xyz[0], t.xyz[1])

def test_legacy_hdf1():
    t0 = load(fn, chunk=1)
    t1 = load(fn, chunk=10)
    t2 = load(fn, chunk=100)

    yield lambda: eq(t0.xyz, t1.xyz)
    yield lambda: eq(t0.xyz, t2.xyz)
    yield lambda: t0.topology == load(nat).topology
    yield lambda: eq(ilen(t0.topology.bonds), 14)

    def write(self, positions, topology, modelIndex=None, unitcell_lengths=None, 
              unitcell_angles=None, bfactors=None):
        """Write a PDB file to disk

        Parameters
        ----------
        positions : array_like
            The list of atomic positions to write.
        topology : mdtraj.Topology
            The Topology defining the model to write.
        modelIndex : {int, None}
            If not None, the model will be surrounded by MODEL/ENDMDL records
            with this index
        unitcell_lengths : {tuple, None}
            Lengths of the three unit cell vectors, or None for a non-periodic system
        unitcell_angles : {tuple, None}
            Angles between the three unit cell vectors, or None for a non-periodic system
        bfactors : array_like, default=None, shape=(n_atoms,)
            Save bfactors with pdb file. Should contain a single number for
            each atom in the topology
        """
        if not self._mode == 'w':
            raise ValueError('file not opened for writing')
        if not self._header_written:
            self._write_header(unitcell_lengths, unitcell_angles)
            self._header_written = True

        if ilen(topology.atoms) != len(positions):
            raise ValueError('The number of positions must match the number of atoms')
        if np.any(np.isnan(positions)):
            raise ValueError('Particle position is NaN')
        if np.any(np.isinf(positions)):
            raise ValueError('Particle position is infinite')
        
        self._last_topology = topology  # Hack to save the topology of the last frame written, allows us to output CONECT entries in write_footer()

        if bfactors is None:
            bfactors = ['{0:5.2f}'.format(0.0)] * len(positions)
        else:
            if (np.max(bfactors) >= 100) or (np.min(bfactors) <= -10):
                raise ValueError("bfactors must be in (-10, 100)")

            bfactors = ['{0:5.2f}'.format(b) for b in bfactors]
        
        atomIndex = 1
        posIndex = 0
        if modelIndex is not None:
            print("MODEL     %4d" % modelIndex, file=self._file)
        for (chainIndex, chain) in enumerate(topology.chains):
            chainName = self._chain_names[chainIndex % len(self._chain_names)]
            residues = list(chain.residues)
            for (resIndex, res) in enumerate(residues):
                if len(res.name) > 3:
                    resName = res.name[:3]
                else:
                    resName = res.name
                for atom in res.atoms:
                    if len(atom.name) < 4 and atom.name[:1].isalpha() and (atom.element is None or len(atom.element.symbol) < 2):
                        atomName = ' '+atom.name
                    elif len(atom.name) > 4:
                        atomName = atom.name[:4]
                    else:
                        atomName = atom.name
                    coords = positions[posIndex]
                    if atom.element is not None:
                        symbol = atom.element.symbol
                    else:
                        symbol = ' '
                    line = "ATOM  %5d %-4s %3s %s%4d    %s%s%s  1.00 %s          %2s  " % (
                        atomIndex % 100000, atomName, resName, chainName,
                        (res.resSeq) % 10000, _format_83(coords[0]),
                        _format_83(coords[1]), _format_83(coords[2]),
                        bfactors[posIndex], symbol)
                    assert len(line) == 80, 'Fixed width overflow detected'
                    print(line, file=self._file)
                    posIndex += 1
                    atomIndex += 1
                if resIndex == len(residues)-1:
                    print("TER   %5d      %3s %s%4d" % (atomIndex, resName, chainName, res.resSeq), file=self._file)
                    atomIndex += 1

        if modelIndex is not None:
            print("ENDMDL", file=self._file)

 def n_bonds(self):
     """Number of bonds in which the atom participates."""
     # TODO: this info could be cached.
     return ilen(bond for bond in self.residue.chain.topology.bonds
                 if self in bond)

def test_2EQQ_0():
    # this is an nmr structure with 20 models
    t = load(get_fn('2EQQ.pdb'))
    yield lambda: eq(t.n_frames, 20)
    yield lambda: eq(t.n_atoms, 423)
    yield lambda: eq(ilen(t.top.residues), 28)