Coverage for /builds/kinetik161/ase/ase/lattice/monoclinic.py: 63.16%

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

2 

3The following lattice creator is defined: 

4 SimpleMonoclinic 

5 BaseCenteredMonoclinic 

6""" 

7 

8import numpy as np 

9 

10from ase.lattice.triclinic import TriclinicFactory 

11 

12 

13class SimpleMonoclinicFactory(TriclinicFactory): 

14 "A factory for creating simple monoclinic lattices." 

15 # The name of the crystal structure in ChemicalElements 

16 xtal_name = "monoclinic" 

17 

18 def make_crystal_basis(self): 

19 """Make the basis matrix for the crystal unit cell and the system 

20 unit cell.""" 

21 # First convert the basis specification to a triclinic one 

22 if isinstance(self.latticeconstant, type({})): 

23 self.latticeconstant['beta'] = 90 

24 self.latticeconstant['gamma'] = 90 

25 else: 

26 if len(self.latticeconstant) == 4: 

27 self.latticeconstant = self.latticeconstant + (90, 90) 

28 else: 

29 raise ValueError( 

30 "Improper lattice constants for monoclinic crystal.") 

31 

32 TriclinicFactory.make_crystal_basis(self) 

33 

34 

35SimpleMonoclinic = SimpleMonoclinicFactory() 

36 

37 

38class BaseCenteredMonoclinicFactory(SimpleMonoclinicFactory): 

39 # The natural basis vectors of the crystal structure 

40 int_basis = np.array([[1, -1, 0], 

41 [1, 1, 0], 

42 [0, 0, 2]]) 

43 basis_factor = 0.5 

44 

45 # Converts the natural basis back to the crystallographic basis 

46 inverse_basis = np.array([[1, 1, 0], 

47 [-1, 1, 0], 

48 [0, 0, 1]]) 

49 inverse_basis_factor = 1.0 

50 

51 

52BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory()