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1"""Function-like object creating monoclinic lattices. 

2 

3The following lattice creator is defined: 

4 SimpleMonoclinic 

5 BaseCenteredMonoclinic 

6""" 

7 

8from ase.lattice.triclinic import TriclinicFactory 

9import numpy as np 

10 

11 

12class SimpleMonoclinicFactory(TriclinicFactory): 

13 "A factory for creating simple monoclinic lattices." 

14 # The name of the crystal structure in ChemicalElements 

15 xtal_name = "monoclinic" 

16 

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.") 

28 

29 TriclinicFactory.make_crystal_basis(self) 

30 

31 

32SimpleMonoclinic = SimpleMonoclinicFactory() 

33 

34 

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 

41 

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 

47 

48 

49BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory()