Python PrimitiveCell.for_tetragonal_lattice方法代码示例

# 需要导入模块: from simphony.cuds.primitive_cell import PrimitiveCell [as 别名]
# 或者: from simphony.cuds.primitive_cell.PrimitiveCell import for_tetragonal_lattice [as 别名]
    def test_primitive_cell_for_tetragonal_lattice(self):
        with self.assertRaises(ValueError):
            PrimitiveCell.for_tetragonal_lattice(-1, -2)

        pc = PrimitiveCell.for_tetragonal_lattice(self.a, self.c)
        self.assertIsInstance(pc, PrimitiveCell)
        self.assertEqual(pc.bravais_lattice,
                         BravaisLattice.TETRAGONAL)
        assert_array_equal(pc.p1, (self.a, 0, 0))
        assert_array_equal(pc.p2, (0, self.a, 0))
        assert_array_equal(pc.p3, (0, 0, self.c))

# 需要导入模块: from simphony.cuds.primitive_cell import PrimitiveCell [as 别名]
# 或者: from simphony.cuds.primitive_cell.PrimitiveCell import for_tetragonal_lattice [as 别名]
def make_tetragonal_lattice(name, hxy, hz, size, origin=(0, 0, 0)):
    """Create and return a 3D tetragonal lattice.

    Parameters
    ----------
    name : str
    hxy : float
        lattice spacing in the xy-plane
    hz : float
        lattice spacing in the z-direction
    size : int[3]
        Number of lattice nodes in each axis direction.
    origin : float[3], default value = (0, 0, 0)
        lattice origin

    Returns
    -------
    lattice : Lattice
        A reference to a Lattice object.
    """
    pc = PrimitiveCell.for_tetragonal_lattice(hxy, hz)
    return Lattice(name, pc, size, origin)

# 需要导入模块: from simphony.cuds.primitive_cell import PrimitiveCell [as 别名]
# 或者: from simphony.cuds.primitive_cell.PrimitiveCell import for_tetragonal_lattice [as 别名]
    def from_dataset(cls, name, data_set, data=None):
        """ Create a new Lattice and try to guess the ``primitive_cell``

        Parameters
        ----------
        name : str

        data_set : tvtk.ImageData or tvtk.PolyData
            The dataset to wrap in the CUDS api.  If it is a PolyData,
            the points are assumed to be arranged in C-contiguous order

        data : DataContainer
            The data attribute to attach to the container. Default is None.

        Returns
        -------
        lattice : VTKLattice

        Raises
        ------
        TypeError :
            If data_set is not either tvtk.ImageData or tvtk.PolyData

        IndexError:
            If the lattice nodes are not arranged in C-contiguous order
        """
        if isinstance(data_set, tvtk.ImageData):
            spacing = data_set.spacing
            unique_spacing = numpy.unique(spacing)
            if len(unique_spacing) == 1:
                primitive_cell = PrimitiveCell.for_cubic_lattice(spacing[0])
            elif len(unique_spacing) == 2:
                a, c = unique_spacing
                if sum(spacing == a) == 2:
                    primitive_cell = PrimitiveCell.for_tetragonal_lattice(a, c)
                else:
                    primitive_cell = PrimitiveCell.for_tetragonal_lattice(c, a)
            else:
                factory = PrimitiveCell.for_orthorhombic_lattice
                primitive_cell = factory(*spacing)

            return cls(name=name, primitive_cell=primitive_cell,
                       data=data, data_set=data_set)

        if not isinstance(data_set, tvtk.PolyData):
            # Not ImageData nor PolyData
            message = 'Cannot convert {} to a cuds Lattice'
            raise TypeError(message.format(type(data_set)))

        # data_set is an instance of tvtk.PolyData
        points = data_set.points.to_array()

        # Assumed C-contiguous order of points
        p1, p2, p3 = guess_primitive_vectors(points)

        # This will raise a TypeError if no bravais lattice type matches
        bravais_lattice = find_lattice_type(p1, p2, p3)

        primitive_cell = PrimitiveCell(p1, p2, p3, bravais_lattice)

        return cls(name=name, primitive_cell=primitive_cell,
                   data=data, data_set=data_set)

# 需要导入模块: from simphony.cuds.primitive_cell import PrimitiveCell [as 别名]
# 或者: from simphony.cuds.primitive_cell.PrimitiveCell import for_tetragonal_lattice [as 别名]
datasets.append(create_polydata_from_pc(*pcs))

# BCC lattice in a rotated coor. sys.
pcs = rotate_primitive_cell(PrimitiveCell.for_body_centered_cubic_lattice(1.))
datasets.append(create_polydata_from_pc(*pcs))

# FCC lattice in a rotated coor. sys.
pcs = rotate_primitive_cell(PrimitiveCell.for_face_centered_cubic_lattice(1.))
datasets.append(create_polydata_from_pc(*pcs))

# rhombohedral lattice in a rotated coor. sys.
pcs = rotate_primitive_cell(PrimitiveCell.for_rhombohedral_lattice(1., 1.))
datasets.append(create_polydata_from_pc(*pcs))

# tetragonal lattice in a rotated coor. sys.
pcs = rotate_primitive_cell(PrimitiveCell.for_tetragonal_lattice(0.5, 1.))
datasets.append(create_polydata_from_pc(*pcs))

# body_centered_tetragonal lattice in a rotated coor. sys.
factory = PrimitiveCell.for_body_centered_tetragonal_lattice
pcs = rotate_primitive_cell(factory(1., 0.5))
datasets.append(create_polydata_from_pc(*pcs))

# hexagonal lattice in a rotated coor. sys.
pcs = rotate_primitive_cell(PrimitiveCell.for_hexagonal_lattice(1., 0.5))
datasets.append(create_polydata_from_pc(*pcs))

# orthorhombic lattice in a rotated coor. sys.
factory = PrimitiveCell.for_orthorhombic_lattice
pcs = rotate_primitive_cell(factory(0.5, 0.8, 1.,))
datasets.append(create_polydata_from_pc(*pcs))