Coverage for /builds/ericyuan00000/ase/ase/utils/ptable.py: 100.00%

1# fmt: off 

2 

3import numpy as np 

4 

5from ase import Atoms 

6 

7 

8def ptable(spacing=2.5): 

9 '''Generates the periodic table as an Atoms oobject to help with visualizing 

10 rendering and color palette settings.''' 

11 # generates column, row positions for each element 

12 zmax = 118 

13 x, y = 1, 1 # column, row , initial coordinates for Hydrogen 

14 positions = np.zeros((zmax + 1, 3)) 

15 for z in range(1, zmax + 1): # z is atomic number not, position 

16 if z == 2: 

17 x += 16 

18 if z == 5: 

19 x += 10 

20 if z == 13: 

21 x += 10 

22 if z == 57 or z == 89: 

23 y += 3 

24 if z == 72 or z == 104: 

25 y -= 3 

26 x -= 14 

27 positions[z] = (x, -y, 0) 

28 x += 1 

29 if x > 18: 

30 x = 1 

31 y += 1 

32 atoms = Atoms(np.arange(1, zmax + 1), 

33 positions[1:] * spacing) 

34 

35 return atoms