Python moves.xrange函数代码示例

def test_fluxes():
    # depends on tpt.committors

    msm = MarkovStateModel(lag_time=1)
    assignments = np.random.randint(3, size=(10, 1000))
    msm.fit(assignments)


    tprob = msm.transmat_
    pop = msm.populations_
    # forward committors
    qplus = tpt.committors(0, 2, msm)
    
    ref_fluxes = np.zeros((3, 3))
    ref_net_fluxes = np.zeros((3, 3))
    for i in xrange(3):
        for j in xrange(3):
            if i != j:
                # Eq. 2.24 in Metzner et al. Transition Path Theory. 
                # Multiscale Model. Simul. 2009, 7, 1192-1219.
                ref_fluxes[i, j] = pop[i] * tprob[i, j] * (1 - qplus[i]) * qplus[j]

    for i in xrange(3):
        for j in xrange(3):
            ref_net_fluxes[i, j] = np.max([0, ref_fluxes[i, j] - ref_fluxes[j, i]])

    fluxes = tpt.fluxes(0, 2, msm)
    net_fluxes = tpt.net_fluxes(0, 2, msm)

    #print(fluxes)
    #print(ref_fluxes)

    npt.assert_array_almost_equal(ref_fluxes, fluxes)
    npt.assert_array_almost_equal(ref_net_fluxes, net_fluxes)

def test_harder_hubscore():
    # depends on tpt.committors and tpt.conditional_committors

    assignments = np.random.randint(10, size=(10, 1000))
    msm = MarkovStateModel(lag_time=1)
    msm.fit(assignments)
    
    hub_scores = tpt.hub_scores(msm)

    ref_hub_scores = np.zeros(10)
    for A in xrange(10):
        for B in xrange(10):
            committors = tpt.committors(A, B, msm)
            denom = msm.transmat_[A, :].dot(committors) #+ msm.transmat_[A, B]
            for C in xrange(10):
                if A == B or A == C or B == C:
                    continue
                cond_committors = tpt.conditional_committors(A, B, C, msm)

                temp = 0.0
                for i in xrange(10):
                    if i in [A, B]:
                        continue
                    temp += cond_committors[i] * msm.transmat_[A, i]
                temp /= denom

                ref_hub_scores[C] += temp

    ref_hub_scores /= (9 * 8)

    #print(ref_hub_scores, hub_scores)

    npt.assert_array_almost_equal(ref_hub_scores, hub_scores)

def test_load():
    filenames = [
        "frame0.xtc",
        "frame0.trr",
        "frame0.dcd",
        "frame0.binpos",
        "traj.h5",
        "frame0.nc",
        "traj.h5",
        "frame0.lammpstrj",
        "frame0.xyz",
    ]
    num_block = 3
    for filename in filenames:
        t0 = md.load(get_fn(filename), top=nat, discard_overlapping_frames=True)
        t1 = md.load(get_fn(filename), top=nat, discard_overlapping_frames=False)
        t2 = md.load([get_fn(filename) for i in xrange(num_block)], top=nat, discard_overlapping_frames=False)
        t3 = md.load([get_fn(filename) for i in xrange(num_block)], top=nat, discard_overlapping_frames=True)

        # these don't actually overlap, so discard_overlapping_frames should
        # have no effect. the overlap is between the last frame of one and the
        # first frame of the next.
        yield lambda: eq(t0.n_frames, t1.n_frames)
        yield lambda: eq(t0.n_frames * num_block, t2.n_frames)
        yield lambda: eq(t3.n_frames, t2.n_frames)

def get_bond_connectivity(conf):
    """Get a list of all the bonds in a conformation

    Parameters
    ----------
    conf : MDTraj.Trajectory
        An MDTraj trajectory, only the first frame will be used.

    Returns
    -------
    ibonds : np.ndarray, shape=[n_bonds, 2], dtype=int
        n_bonds x 2 array of indices, where each row is the index of two
        atom who participate in a bond.

    Notes
    -----
    Regular bonds are assigned to all pairs of atoms where
    the interatomic distance is less than or equal to 1.3 times the
    sum of their respective covalent radii.

    References
    ----------
    Bakken and Helgaker, JCP Vol. 117, Num. 20 22 Nov. 2002
    http://folk.uio.no/helgaker/reprints/2002/JCP117b_GeoOpt.pdf
    """
    from scipy.spatial.distance import squareform, pdist

    xyz = conf.xyz[0, :, :]
    n_atoms = xyz.shape[0]

    elements = np.zeros(n_atoms, dtype='S1')
    atom_names = [a.name for a in conf.top.atoms()]
    for i in xrange(n_atoms):
        # name of the element that is atom[i]
        # take the first character of the AtomNames string,
        # after stripping off any digits

        elements[i] = atom_names[i].strip('123456789 ')[0]
        if not elements[i] in COVALENT_RADII.keys():
            raise ValueError("I don't know about this AtomName: {}".format(
                atom_names[i]))

    distance_mtx = squareform(pdist(xyz))
    connectivity = []

    for i in xrange(n_atoms):
        for j in xrange(i + 1, n_atoms):
            # Regular bonds are assigned to all pairs of atoms where
            # the interatomic distance is less than or equal to 1.3 times the
            # sum of their respective covalent radii.
            d = distance_mtx[i, j]
            if d < 1.3 * (COVALENT_RADII[elements[i]] + COVALENT_RADII[elements[j]]):
                connectivity.append((i, j))

    return np.array(connectivity)

def hub_scores(msm, waypoints=None):
    """
    Calculate the hub score for one or more waypoints

    The "hub score" is a measure of how well traveled a certain state or
    set of states is in a network. Specifically, it is the fraction of
    times that a walker visits a state en route from some state A to another
    state B, averaged over all combinations of A and B.


    Parameters
    ----------
    msm : msmbuilder.MarkovStateModel
        MSM to analyze
    waypoints : array_like, int, optional
        The index of the intermediate state (or more than one).
        If None, then all waypoints will be used

    Returns
    -------
    hub_score : float
        The hub score for the waypoint

    References
    ----------
    .. [1] Dickson & Brooks (2012), J. Chem. Theory Comput., 8, 3044-3052.
    """

    n_states = msm.n_states_
    if isinstance(waypoints, int):
        waypoints = [waypoints]
    elif waypoints is None:
        waypoints = xrange(n_states)
    elif not (isinstance(waypoints, list) or
              isinstance(waypoints, np.ndarray)):
        raise ValueError("waypoints (%s) must be an int, a list, or None" %
                         str(waypoints))

    hub_scores = []
    for waypoint in waypoints:
        other_states = (i for i in xrange(n_states) if i != waypoint)

        # calculate the hub score for this waypoint
        hub_score = 0.0
        for (source, sink) in itertools.permutations(other_states, 2):
            hub_score += fraction_visited(source, sink, waypoint, msm)

        hub_score /= float((n_states - 1) * (n_states - 2))
        hub_scores.append(hub_score)

    return np.array(hub_scores)

def assign_in_memory(metric, generators, project, atom_indices_to_load=None):
    """
    Assign every frame to its closest generator

    This code does everything in memory, and does not checkpoint. It also does
    not save any results to disk.

    Parameters
    ----------
    metric : msmbuilder.metrics.AbstractDistanceMetric
        A distance metric used to define "closest"
    project : msmbuilder.Project
        Used to load the trajectories
    generators : msmbuilder.Trajectory
        A trajectory containing the structures of all of the cluster centers
    atom_indices_to_load : {None, list}
        The indices of the atoms to load for each trajectory chunk. Note that
        this method is responsible for loading up atoms from the project, but
        does NOT load up the generators. Those are passed in as a trajectory
        object (above). So if the generators are already subsampled to a restricted
        set of atom indices, but the trajectories on disk are NOT, you'll
        need to pass in a set of indices here to resolve the difference.

    See Also
    --------
    assign_with_checkpoint
    """

    n_trajs, max_traj_length = project.n_trajs, np.max(project.traj_lengths)
    assignments = -1 * np.ones((n_trajs, max_traj_length), dtype='int')
    distances = -1 * np.ones((n_trajs, max_traj_length), dtype='float32')

    pgens = metric.prepare_trajectory(generators)

    for i in xrange(n_trajs):
        traj = project.load_traj(i, atom_indices=atom_indices_to_load)

        if traj['XYZList'].shape[1] != generators['XYZList'].shape[1]:
            raise ValueError('Number of atoms in generators does not match '
                             'traj we\'re trying to assign! Maybe check atom indices?')

        ptraj = metric.prepare_trajectory(traj)

        for j in xrange(len(traj)):
            d = metric.one_to_all(ptraj, pgens, j)
            assignments[i, j] = np.argmin(d)
            distances[i, j] = d[assignments[i, j]]

    return assignments, distances

def save(confs_by_state, states, style, format, outdir):
    "Save the results to disk"
    if style == 'sep':
        for i, trj in enumerate(confs_by_state):
            for j in xrange(len(trj)):

                fn = os.path.join(outdir, 'State%d-%d.%s' % (states[i], j,
                                                             format))
                arglib.die_if_path_exists(fn)

                logger.info("Saving file: %s" % fn)
                trj[j].save(fn)

    elif style == 'tps':
        #print (confs_by_state)
        for i, trj in enumerate(confs_by_state):
            #print (trj)
            fn = os.path.join(outdir, 'State%d.%s' % (states[i], format))
            arglib.die_if_path_exists(fn)

            logger.info("Saving file: %s" % fn)
            concatenate_trajectories(trj).save(fn)
            #trj.save(fn)

    elif style == 'one':
        fn = os.path.join(outdir, 'Confs.%s' % format)
        arglib.die_if_path_exists(fn)

        logger.info("Saving file: %s" % fn)
        concatenate_trajectories(confs_by_state).save(fn)

    else:
        raise ValueError('Invalid style: %s' % style)

def get_angle_connectivity(ibonds):
    """Given the bonds, get the indices of the atoms defining all the bond
    angles

    Parameters
    ----------
    ibonds : np.ndarray, shape=[n_bonds, 2], dtype=int
        n_bonds x 2 array of indices, where each row is the index of two
        atom who participate in a bond.

    Returns
    -------
    iangles : np.ndarray, shape[n_angles, 3], dtype=int
        n_angles x 3 array of indices, where each row is the index of three
        atoms m,n,o such that n is bonded to both m and o.
    """
    nx = import_('networkx')
    graph = nx.from_edgelist(ibonds)
    n_atoms = graph.number_of_nodes()
    iangles = []

    for i in xrange(n_atoms):
        for (m, n) in combinations(graph.neighbors(i), 2):
            # so now the there is a bond angle m-i-n
            iangles.append((m, i, n))

    return np.array(iangles)

    def read(self, n_frames=None, stride=None, atom_indices=None):
        """Read data from a lammpstrj file.

        Parameters
        ----------
        n_frames : int, None
            The number of frames you would like to read from the file.
            If None, all of the remaining frames will be loaded.
        stride : np.ndarray, optional
            Read only every stride-th frame.
        atom_indices : array_like, optional
            If not none, then read only a subset of the atoms coordinates
            from the file.

        Returns
        -------
        xyz : np.ndarray, shape=(n_frames, n_atoms, 3), dtype=np.float32
        cell_lengths : np.ndarray, None
            The lengths (a,b,c) of the unit cell for each frame, or None if
            the information is not present in the file.
        cell_angles : np.ndarray, None
            The angles (\alpha, \beta, \gamma) defining the unit cell for
            each frame, or None if  the information is not present in the file.
        """
        if not self._mode == 'r':
            raise ValueError('read() is only available when file is opened '
                             'in mode="r"')

        if n_frames is None:
            frame_counter = itertools.count()
        else:
            frame_counter = xrange(n_frames)

        if stride is None:
            stride = 1

        all_coords, all_lengths, all_angles = [], [], []
        for _ in frame_counter:
            try:
                frame_coords, frame_lengths, frame_angles = self._read()
                if atom_indices is not None:
                    frame_coords = frame_coords[atom_indices, :]
            except _EOF:
                break

            all_coords.append(frame_coords)
            all_lengths.append(frame_lengths)
            all_angles.append(frame_angles)

            for j in range(stride - 1):
                # throw away these frames
                try:
                    self._read()
                except _EOF:
                    break

        all_coords = np.array(all_coords)
        all_lengths = np.array(all_lengths, dtype=np.float32)
        all_angles = np.array(all_angles, dtype=np.float32)
        return all_coords, all_lengths, all_angles

    def _read(self):
        """Read a single frame. """

        first = self._fh.readline()  # Number of atoms.
        if first == '':
            raise _EOF()
        else:
            self._n_atoms = int(first)
        self._fh.readline()  # Comment line.
        self._line_counter += 2

        xyz = np.empty(shape=(self._n_atoms, 3))
        types = np.empty(shape=self._n_atoms, dtype=str)

        for i in xrange(self._n_atoms):
            line = self._fh.readline()
            if line == '':
                raise _EOF()
            split_line = line.split()
            try:
                types[i] = split_line[0]
                xyz[i] = [float(x) for x in split_line[1:4]]
            except Exception:
                raise IOError('xyz parse error on line {0:d} of "{1:s}". '
                              'This file does not appear to be a valid '
                              'xyz file.'.format(
                        self._line_counter,  self._filename))
            self._line_counter += 1
        # --- end body ---

        self._frame_index += 1
        return xyz

    def write(self, xyz, types=None):
        """Write one or more frames of data to a xyz file.

        Parameters
        ----------
        xyz : np.ndarray, shape=(n_frames, n_atoms, 3)
            The cartesian coordinates of the atoms to write.
        types : np.ndarray, shape(3, )
            The type of each particle.
        """

        if not self._mode == 'w':
            raise ValueError('write() is only available when file is opened '
                             'in mode="w"')

        if not types:
            # Make all particles the same type.
            types = ['X' for _ in xrange(xyz.shape[1])]
        xyz = ensure_type(xyz, np.float32, 3, 'xyz', can_be_none=False,
                        shape=(None, None, 3), warn_on_cast=False,
                        add_newaxis_on_deficient_ndim=True)
        in_units_of(xyz, 'nanometers', self.distance_unit, inplace=True)

        for i in range(xyz.shape[0]):
            self._fh.write('{0}\n'.format(xyz.shape[1]))
            self._fh.write("Created with MDTraj {0}, {1}\n".format(version, str(date.today())))

            for j, coord in enumerate(xyz[i]):
                self._fh.write('{0} {1:8.3f} {2:8.3f} {3:8.3f}\n'.format(
                    types[j], coord[0], coord[1], coord[2]))

    def save_pdb(self, filename, force_overwrite=True):
        """Save trajectory to RCSB PDB format

        Parameters
        ----------
        filename : str
            filesystem path in which to save the trajectory
        force_overwrite : bool, default=True
            Overwrite anything that exists at filename, if its already there
        """
        self._check_valid_unitcell()

        with PDBTrajectoryFile(filename, 'w', force_overwrite=force_overwrite) as f:
            for i in xrange(self.n_frames):

                if self._have_unitcell:
                    f.write(convert(self._xyz[i], Trajectory._distance_unit, f.distance_unit),
                            self.topology,
                            modelIndex=i,
                            unitcell_lengths=convert(self.unitcell_lengths[i], Trajectory._distance_unit, f.distance_unit),
                            unitcell_angles=self.unitcell_angles[i])
                else:
                    f.write(convert(self._xyz[i], Trajectory._distance_unit, f.distance_unit),
                            self.topology,
                            modelIndex=i)

def get_dihedral_connectivity(ibonds):
    """Given the bonds, get the indices of the atoms defining all the dihedral
    angles

    Parameters
    ----------
    ibonds : np.ndarray, shape=[n_bonds, 2], dtype=int
        n_bonds x 2 array of indices, where each row is the index of two
        atom who participate in a bond.

    Returns
    -------
    idihedrals : np.ndarray, shape[n_dihedrals, 4], dtype=int
        All sets of 4 atoms A,B,C,D such that A is bonded to B, B is bonded
        to C, and C is bonded to D
    """
    nx = import_('networkx')
    graph = nx.from_edgelist(ibonds)
    n_atoms = graph.number_of_nodes()
    idihedrals = []

    # TODO: CHECK FOR DIHEDRAL ANGLES THAT ARE 180 and recover
    # conf : msmbuilder.Trajectory
    #    An msmbuilder trajectory, only the first frame will be used. This
    #    is used purely to make the check for angle(ABC) != 180.

    for a in xrange(n_atoms):
        for b in graph.neighbors(a):
            for c in filter(lambda c: c not in [a, b], graph.neighbors(b)):
                for d in filter(lambda d: d not in [a, b, c], graph.neighbors(c)):
                    idihedrals.append((a, b, c, d))

    return np.array(idihedrals)

def save(confs_by_state, states, style, format, outdir):
    "Save the results to disk"

    if style == "sep":
        for i, trj in enumerate(confs_by_state):
            for j in xrange(len(trj)):

                fn = os.path.join(outdir, "State%d-%d.%s" % (states[i], j, format))
                arglib.die_if_path_exists(fn)

                logger.info("Saving file: %s" % fn)
                trj[j].save(fn)

    elif style == "tps":
        for i, trj in enumerate(confs_by_state):
            fn = os.path.join(outdir, "State%d.%s" % (states[i], format))
            arglib.die_if_path_exists(fn)

            logger.info("Saving file: %s" % fn)
            trj.save(fn)

    elif style == "one":
        fn = os.path.join(outdir, "Confs.%s" % format)
        arglib.die_if_path_exists(fn)

        logger.info("Saving file: %s" % fn)
        concatenate_trajectories(confs_by_state).save(fn)

    else:
        raise ValueError("Invalid style: %s" % style)

def test_paths():

    net_flux = np.array([[0.0, 0.5, 0.5, 0.0, 0.0, 0.0],
                         [0.0, 0.0, 0.0, 0.3, 0.0, 0.2],
                         [0.0, 0.0, 0.0, 0.0, 0.5, 0.0],
                         [0.0, 0.0, 0.0, 0.0, 0.0, 0.3],
                         [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
                         [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]])

    sources = np.array([0])
    sinks = np.array([4, 5])

    ref_paths = [[0, 2, 4],
                 [0, 1, 3,  5],
                 [0, 1, 5]]

    ref_fluxes = np.array([0.5, 0.3, 0.2])
    
    res_bottle = tpt.paths(sources, sinks, net_flux, remove_path='bottleneck') 
    res_subtract = tpt.paths(sources, sinks, net_flux, remove_path='subtract')

    for paths, fluxes in [res_bottle, res_subtract]:
        npt.assert_array_almost_equal(fluxes, ref_fluxes)
        assert len(paths) == len(ref_paths)

        for i in xrange(len(paths)):
            npt.assert_array_equal(paths[i], ref_paths[i])