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49 lines
1.6 KiB
49 lines
1.6 KiB
"""Function-like object creating monoclinic lattices. |
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The following lattice creator is defined: |
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SimpleMonoclinic |
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BaseCenteredMonoclinic |
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""" |
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from ase.lattice.triclinic import TriclinicFactory |
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import numpy as np |
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class SimpleMonoclinicFactory(TriclinicFactory): |
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"A factory for creating simple monoclinic lattices." |
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# The name of the crystal structure in ChemicalElements |
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xtal_name = "monoclinic" |
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def make_crystal_basis(self): |
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"Make the basis matrix for the crystal unit cell and the system unit cell." |
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# First convert the basis specification to a triclinic one |
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if isinstance(self.latticeconstant, type({})): |
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self.latticeconstant['beta'] = 90 |
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self.latticeconstant['gamma'] = 90 |
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else: |
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if len(self.latticeconstant) == 4: |
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self.latticeconstant = self.latticeconstant + (90, 90) |
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else: |
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raise ValueError("Improper lattice constants for monoclinic crystal.") |
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TriclinicFactory.make_crystal_basis(self) |
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SimpleMonoclinic = SimpleMonoclinicFactory() |
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class BaseCenteredMonoclinicFactory(SimpleMonoclinicFactory): |
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# The natural basis vectors of the crystal structure |
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int_basis = np.array([[1, -1, 0], |
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[1, 1, 0], |
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[0, 0, 2]]) |
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basis_factor = 0.5 |
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# Converts the natural basis back to the crystallographic basis |
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inverse_basis = np.array([[1, 1, 0], |
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[-1, 1, 0], |
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[0, 0, 1]]) |
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inverse_basis_factor = 1.0 |
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BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory()
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