Chimie Théorique » QMX

"""Function-like objects creating tetragonal lattices.

The following lattice creators are defined:

    SimleTetragonal

    CenteredTetragonal

"""

from ase.lattice.orthorhombic import SimpleOrthorhombicFactory,\

     BodyCenteredOrthorhombicFactory

import numpy as np

from ase.data import reference_states as _refstate

class _Tetragonalize:

    "A mixin class for implementing tetragonal crystals as orthorhombic ones."

    # The name of the crystal structure in ChemicalElements

    xtal_name = "tetragonal"

    def make_crystal_basis(self):

        lattice = self.latticeconstant

        if type(lattice) == type({}):

            lattice['b/a'] = 1.0

        else:

            if len(lattice) == 2:

                lattice = (lattice[0], lattice[0], lattice[1])

            else:

                raise ValueError, "Improper lattice constants for tetragonal crystal."

        self.latticeconstant = lattice

        self.orthobase.make_crystal_basis(self)

class SimpleTetragonalFactory(_Tetragonalize, SimpleOrthorhombicFactory):

    "A factory for creating simple tetragonal lattices."

    orthobase = SimpleOrthorhombicFactory

SimpleTetragonal = SimpleTetragonalFactory()

class CenteredTetragonalFactory(_Tetragonalize,

                                BodyCenteredOrthorhombicFactory):

    "A factory for creating centered tetragonal lattices."

    orthobase = BodyCenteredOrthorhombicFactory

CenteredTetragonal = CenteredTetragonalFactory()