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1"""Function-like object creating monoclinic lattices.
3The following lattice creator is defined:
4 SimpleMonoclinic
5 BaseCenteredMonoclinic
6"""
8from ase.lattice.triclinic import TriclinicFactory
9import numpy as np
12class SimpleMonoclinicFactory(TriclinicFactory):
13 "A factory for creating simple monoclinic lattices."
14 # The name of the crystal structure in ChemicalElements
15 xtal_name = "monoclinic"
17 def make_crystal_basis(self):
18 "Make the basis matrix for the crystal unit cell and the system unit cell."
19 # First convert the basis specification to a triclinic one
20 if isinstance(self.latticeconstant, type({})):
21 self.latticeconstant['beta'] = 90
22 self.latticeconstant['gamma'] = 90
23 else:
24 if len(self.latticeconstant) == 4:
25 self.latticeconstant = self.latticeconstant + (90, 90)
26 else:
27 raise ValueError("Improper lattice constants for monoclinic crystal.")
29 TriclinicFactory.make_crystal_basis(self)
32SimpleMonoclinic = SimpleMonoclinicFactory()
35class BaseCenteredMonoclinicFactory(SimpleMonoclinicFactory):
36 # The natural basis vectors of the crystal structure
37 int_basis = np.array([[1, -1, 0],
38 [1, 1, 0],
39 [0, 0, 2]])
40 basis_factor = 0.5
42 # Converts the natural basis back to the crystallographic basis
43 inverse_basis = np.array([[1, 1, 0],
44 [-1, 1, 0],
45 [0, 0, 1]])
46 inverse_basis_factor = 1.0
49BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory()