Python mbuild.clone函数代码示例

    def apply(self, compound, orientation='', compound_port=''):
        """Arrange copies of a Compound as specified by the Pattern.

        Parameters
        ----------
        compound
        orientation

        Returns
        -------

        """
        compounds = list()
        if self.orientations.get(orientation):
            for port in self.orientations[orientation]:
                new_compound = clone(compound)
                new_port = new_compound.labels[compound_port]
                equivalence_transform(new_compound, new_port['up'], port['up'])

                compounds.append(new_compound)
        else:
            for point in self.points:
                new_compound = clone(compound)
                translate(new_compound, point)

                compounds.append(new_compound)
        return compounds

    def benzene_from_parts(self):
        ch = mb.load(get_fn('ch.mol2'))
        ch.name = 'CH'
        mb.translate(ch, -ch[0].pos)       
        ch.add(mb.Port(anchor=ch[0], separation=0.07), 'a')
        mb.rotate_around_z(ch['a'], 120.0 * (np.pi/180.0))

        ch.add(mb.Port(anchor=ch[0], separation=0.07), 'b')
        mb.rotate_around_z(ch['b'], -120.0 * (np.pi/180.0))
        ch_copy = mb.clone(ch)

        benzene = mb.Compound(name='Benzene')
        benzene.add(ch)
        current = ch

        for _ in range(5):
            ch_new = mb.clone(ch_copy)
            mb.force_overlap(move_this=ch_new,
                             from_positions=ch_new['a'],
                             to_positions=current['b'])
            current = ch_new
            benzene.add(ch_new)

        carbons = [p for p in benzene.particles_by_name('C')]
        benzene.add_bond((carbons[0],carbons[-1]))

        return benzene

    def apply_to_compound(self, guest, guest_port_name='down', host=None,
                          backfill=None, backfill_port_name='up'):
        """Attach copies of a guest Compound to Ports on a host Compound.

        Parameters
        ----------
        guest
        guest_port_name
        host
        backfill
        backfill_port_name

        Returns
        -------

        """
        n_ports = len(host.available_ports())
        assert n_ports >= self.points.shape[0], "Not enough ports for pattern."

        assert_port_exists(guest_port_name, guest)
        box = host.boundingbox
        pattern = self.points * box.lengths + box.mins

        port_positions = np.empty(shape=(n_ports, 3))
        port_list = list()
        for port_idx, port in enumerate(host.available_ports()):
            port_positions[port_idx, :] = port['up']['middle'].pos
            port_list.append(port)

        used_ports = set()  # Keep track of used ports for backfilling.
        guests = []
        for point in pattern:
            closest_point_idx = np.argmin(host.min_periodic_distance(point, port_positions))
            closest_port = port_list[closest_point_idx]
            used_ports.add(closest_port)

            # Attach the guest to the closest port.
            new_guest = clone(guest)
            equivalence_transform(new_guest, new_guest.labels[guest_port_name], closest_port)
            guests.append(new_guest)

            # Move the port as far away as possible (simpler than removing it).
            # There may well be a more elegant/efficient way of doing this.
            port_positions[closest_point_idx, :] = np.array([np.inf, np.inf, np.inf])

        backfills = []
        if backfill:
            assert_port_exists(backfill_port_name, backfill)
            # Attach the backfilling Compound to unused ports.
            for port in port_list:
                if port not in used_ports:
                    new_backfill = clone(backfill)
                    # Might make sense to have a backfill_port_name option...
                    equivalence_transform(
                        new_backfill, new_backfill.labels[backfill_port_name], port)
                    backfills.append(new_backfill)
        return guests, backfills

    def test_rigid_with_subcompounds5(self, rigid_benzene):
        rigid_benzene2 = mb.clone(rigid_benzene)
        double = mb.Compound(subcompounds=[rigid_benzene, rigid_benzene2])
        double2 = mb.clone(double)
        compound = mb.Compound(subcompounds=[double, double2])

        assert compound.max_rigid_id is 3
        assert len(list(compound.rigid_particles())) == 48
        for rigid_id in range(4):
            assert len(list(compound.rigid_particles(rigid_id=rigid_id))) == 12

    def test_resnames_mdtraj(self, h2o, ethane):
        system = mb.Compound([h2o, mb.clone(h2o), ethane])
        traj = system.to_trajectory(residues=['Ethane', 'H2O'])
        residues = list(traj.top.residues)
        assert traj.n_residues == 3
        assert residues[0].name == 'H2O'
        assert residues[1].name == 'H2O'
        assert residues[2].name == 'Ethane'

        traj = system.to_trajectory(residues='Ethane')
        residues = list(traj.top.residues)
        assert traj.n_residues == 2
        assert residues[0].name == 'RES'
        assert residues[1].name == 'Ethane'

        traj = system.to_trajectory(residues=['Ethane'])
        residues = list(traj.top.residues)
        assert traj.n_residues == 2
        assert residues[0].name == 'RES'
        assert residues[1].name == 'Ethane'

        traj = system.to_trajectory()
        residues = list(traj.top.residues)
        assert traj.n_residues == 1
        assert residues[0].name == 'RES'

    def __init__(self, proto, port_labels=("up", "down"), n=2):
        if n < 1:
            raise Exception('n must be 1 or more')
        super(Polymer, self).__init__()

        for label in port_labels:
            assert_port_exists(label, proto)

        last_part = None
        for _ in range(n):
            this_part = clone(proto)
            self.add(this_part, 'monomer[$]')
            if last_part is None:
                first_part = this_part
            else:
                # Transform this part, such that it's bottom port is rotated
                # and translated to the last part's top port.


                equivalence_transform(this_part, this_part.labels[port_labels[1]],
                                      last_part.labels[port_labels[0]])
            last_part = this_part

        # Hoist the last part's top port to be the top port of the polymer.
        self.add(last_part.labels[port_labels[0]], port_labels[0], containment=False)

        # Hoist the first part's bottom port to be the bottom port of the polymer.
        self.add(first_part.labels[port_labels[1]], port_labels[1], containment=False)

 def test_different_translate_tos_not_origin(self, methane):
     shifted = mb.clone(methane)
     np.random.seed(0)
     point = np.random.rand(3)
     shifted.translate_to(point)
     x = mb.coordinate_transform._translate_to(methane.xyz, point)
     assert np.array_equal(shifted.xyz, x)

    def test_create_semi_rigid_bodies_hierarchy(self, benzene_from_parts):
        n_benzenes = 10
        filled = mb.fill_box(benzene_from_parts,
                             n_compounds=n_benzenes,
                             box=[0, 0, 0, 4, 4, 4])
        filled.name = 'Benzene box'
        filled2 = mb.clone(filled)
        compound = mb.Compound(subcompounds=[filled, filled2])

        compound.label_rigid_bodies(discrete_bodies='Benzene box')
        assert compound.max_rigid_id == 1
        assert filled.max_rigid_id == 0
        assert filled2.max_rigid_id == 1
        assert len(list(compound.rigid_particles())) == n_benzenes * 2 * 12

        compound.unlabel_rigid_bodies()
        compound.label_rigid_bodies(discrete_bodies='Benzene', rigid_particles='C')
        assert compound.max_rigid_id == (n_benzenes*2) - 1
        assert filled.max_rigid_id == n_benzenes - 1
        assert filled2.max_rigid_id == (n_benzenes*2) - 1
        assert len(list(compound.rigid_particles())) == n_benzenes * 2 * 6
        assert len(list(filled.rigid_particles())) == n_benzenes * 6
        assert len(list(filled2.rigid_particles())) == n_benzenes * 6

        compound.unlabel_rigid_bodies()
        compound.label_rigid_bodies(discrete_bodies='CH')
        assert compound.max_rigid_id == (n_benzenes*2*6) - 1
        assert filled.max_rigid_id == (n_benzenes*6) - 1
        assert filled2.max_rigid_id == (n_benzenes*2*6) - 1
        assert len(list(compound.rigid_particles())) == n_benzenes * 2 * 12
        assert len(list(filled.rigid_particles())) == n_benzenes * 12
        assert len(list(filled2.rigid_particles())) == n_benzenes * 12

 def _connect_and_reconnect(chf, bond_vector):
     first = mb.clone(chf)
     second = mb.clone(chf)
     first.add(mb.Port(anchor=first[0], orientation=bond_vector,
         separation=0.075), label='up')
     second.add(mb.Port(anchor=second[0], orientation=-bond_vector,
         separation=0.075), label='down')
     c2h2f2 = mb.Compound(subcompounds=(first, second))
     mb.force_overlap(first, first['up'], second['down'])
     fccf_dihedral_init = calc_dihedral(first[2].pos, first[0].pos,
         second[0].pos, second[2].pos)
     c2h2f2.remove_bond((first[0], second[0]))
     mb.force_overlap(first, first['port[0]'], second['port[0]'])
     fccf_dihedral_final = calc_dihedral(first[2].pos, first[0].pos,
         second[0].pos, second[2].pos)
     return fccf_dihedral_init, fccf_dihedral_final

    def test_resnames_parmed(self, h2o, ethane):
        system = mb.Compound([h2o, mb.clone(h2o), ethane])
        struct = system.to_parmed(residues=['Ethane', 'H2O'])
        assert len(struct.residues) == 3
        assert struct.residues[0].name == 'H2O'
        assert struct.residues[1].name == 'H2O'
        assert struct.residues[2].name == 'Ethane'
        assert sum(len(res.atoms) for res in struct.residues) == len(struct.atoms)

        struct = system.to_parmed(residues=['Ethane', 'H2O'])
        assert len(struct.residues) == 3
        assert struct.residues[0].name == 'H2O'
        assert struct.residues[1].name == 'H2O'
        assert struct.residues[2].name == 'Ethane'
        assert sum(len(res.atoms) for res in struct.residues) == len(struct.atoms)

        struct = system.to_parmed(residues='Ethane')
        assert len(struct.residues) == 2
        assert struct.residues[0].name == 'RES'
        assert struct.residues[1].name == 'Ethane'
        assert sum(len(res.atoms) for res in struct.residues) == len(struct.atoms)

        struct = system.to_parmed()
        assert len(struct.residues) == 1
        assert struct.residues[0].name == 'RES'
        assert sum(len(res.atoms) for res in struct.residues) == len(struct.atoms)

    def test_bond_graph(self, ch3):
        compound = mb.Compound()
        compound.add(ch3)
        assert compound.n_bonds == 3
        assert all(compound.bond_graph.has_node(particle)
                   for particle in ch3.particles())

        ch3_nobonds = mb.clone(ch3)
        for bond in ch3_nobonds.bonds():
            ch3_nobonds.remove_bond(bond)
        compound.add(ch3_nobonds)
        assert compound.n_bonds == 3
        assert not any(compound.bond_graph.has_node(particle)
                       for particle in ch3_nobonds.particles())

        carbons = list(compound.particles_by_name('C'))
        compound.add_bond((carbons[0], carbons[1]))
        assert compound.n_bonds == 4
        assert all(compound.bond_graph.has_node(particle)
                   for particle in carbons)
        assert any(compound.bond_graph.has_node(particle)
                   for particle in ch3_nobonds.particles())

        compound.remove_bond((carbons[0], carbons[1]))
        assert not any(compound.bond_graph.has_node(particle)
                       for particle in ch3_nobonds.particles())

def solvate(solute, solvent, n_solvent, box, overlap=0.2, seed=12345):
    """Solvate a compound in a box of solvent using packmol.

    Parameters
    ----------
    solute : mb.Compound
    solvent : mb.Compound
    n_solvent : int
    box : mb.Box
    overlap : float

    Returns
    -------
    solvated : mb.Compound

    """
    if not PACKMOL:
        raise IOError("Packmol not found")

    box = _validate_box(box)
    if not isinstance(solvent, (list, set)):
        solvent = [solvent]
    if not isinstance(n_solvent, (list, set)):
        n_solvent = [n_solvent]

    # In angstroms for packmol.
    box_mins = box.mins * 10
    box_maxs = box.maxs * 10
    overlap *= 10
    center_solute = (box_maxs + box_mins) / 2

    # Build the input file for each compound and call packmol.
    solvated_pdb = tempfile.mkstemp(suffix='.pdb')[1]
    solute_pdb = tempfile.mkstemp(suffix='.pdb')[1]
    solute.save(solute_pdb, overwrite=True)
    input_text = (PACKMOL_HEADER.format(overlap, solvated_pdb, seed) +
                  PACKMOL_SOLUTE.format(solute_pdb, *center_solute))

    for solv, m_solvent in zip(solvent, n_solvent):
        m_solvent = int(m_solvent)
        solvent_pdb = tempfile.mkstemp(suffix='.pdb')[1]
        solv.save(solvent_pdb, overwrite=True)
        input_text += PACKMOL_BOX.format(solvent_pdb, m_solvent,
                           box_mins[0], box_mins[1], box_mins[2],
                           box_maxs[0], box_maxs[1], box_maxs[2])

    proc = Popen(PACKMOL, stdin=PIPE, stdout=PIPE, stderr=PIPE, universal_newlines=True)
    out, err = proc.communicate(input=input_text)
    if err:
        _packmol_error(out, err)

    # Create the topology and update the coordinates.
    solvated = Compound()
    solvated.add(solute)
    for solv, m_solvent in zip(solvent, n_solvent):
        for _ in range(m_solvent):
            solvated.add(clone(solv))
    solvated.update_coordinates(solvated_pdb)
    return solvated

 def test_remove_bond_add_ports(self, hydrogen):
     h_clone = mb.clone(hydrogen)
     h2 = mb.Compound(subcompounds=(hydrogen, h_clone))
     mb.force_overlap(h_clone, h_clone['up'], hydrogen['up'])
     h2.remove_bond((h2[0], h2[1]))
     assert len(h2.all_ports()) == 2
     assert len(hydrogen.all_ports()) == 1
     assert len(h_clone.all_ports()) == 1

def fill_box(compound, n_compounds, box, overlap=0.2, seed=12345):
    """Fill a box with a compound using packmol.

    Parameters
    ----------
    compound : mb.Compound or list of mb.Compound
    n_compounds : int or list of int
    box : mb.Box
    overlap : float

    Returns
    -------
    filled : mb.Compound

    """
    if not PACKMOL:
        msg = "Packmol not found."
        if sys.platform.startswith("win"):
            msg = (msg + " If packmol is already installed, make sure that the "
                         "packmol.exe is on the path.")
        raise IOError(msg)

    box = _validate_box(box)
    if not isinstance(compound, (list, set)):
        compound = [compound]
    if not isinstance(n_compounds, (list, set)):
        n_compounds = [n_compounds]

    # In angstroms for packmol.
    box_mins = box.mins * 10
    box_maxs = box.maxs * 10
    overlap *= 10

    # Build the input file for each compound and call packmol.
    filled_pdb = tempfile.mkstemp(suffix='.pdb')[1]
    input_text = PACKMOL_HEADER.format(overlap, filled_pdb, seed)

    for comp, m_compounds in zip(compound, n_compounds):
        m_compounds = int(m_compounds)
        compound_pdb = tempfile.mkstemp(suffix='.pdb')[1]
        comp.save(compound_pdb, overwrite=True)
        input_text += PACKMOL_BOX.format(compound_pdb, m_compounds,
                           box_mins[0], box_mins[1], box_mins[2],
                           box_maxs[0], box_maxs[1], box_maxs[2])

    proc = Popen(PACKMOL, stdin=PIPE, stdout=PIPE, stderr=PIPE, universal_newlines=True)
    out, err = proc.communicate(input=input_text)
    if err:
        _packmol_error(out, err)

    # Create the topology and update the coordinates.
    filled = Compound()
    for comp, m_compounds in zip(compound, n_compounds):
        for _ in range(m_compounds):
            filled.add(clone(comp))
    filled.update_coordinates(filled_pdb)
    return filled

            def __init__(self):
                super(Hexane, self).__init__()

                self.add(propyl, 'propyl1')
                self.add(mb.clone(propyl), 'propyl2')

                mb.force_overlap(self['propyl1'],
                                 self['propyl1']['down'],
                                 self['propyl2']['down'])