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50 lines
1.6 KiB
50 lines
1.6 KiB
2 years ago
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"""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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