I have seen various combination formats. But I have to try something new. Lets say, we have three lists:
A = ('Li', 'B', 'C', 'N')
B = ('Li', 'B', 'C', 'N')
X = ('O', 'Br', 'Cl')
All the element of A are same as B. Now I need to create all possible combinations in the following formats:
# (i) ABX3
# (ii) AA'B2X6
# (iii) A2B2X6
Where A2 (is A_{2}) is 'A' with 2 in subscript and A!=A' in the combination.
Here is what I have tried so far:
import itertools
elem_list = ['Li','B','C','N']
CCA_combos1 = list(itertools.combinations(elem_list, 2))
display(CCA_combos1, len(CCA_combos1))
listX1 = ('O','Cl', 'Br')
CCA_combosX = []
for x in range(len(CCA_combos1)):
for y in range(0,len(listX1)):
CCA_combosX += [tuple(CCA_combos1[x]) + tuple(listX1[y])]
resX1 = [''.join(tups) for tups in CCA_combosX]
The above code not working well for Br and Cl
I have no idea yet to create combination in A2BB'X6.
You could use itertools.product. I hope I understood your question correctly.
from itertools import product
A = ('Li', 'B', 'C', 'N')
B = ('Li', 'B', 'C', 'N')
X = ('O', 'Br', 'Cl')
list1, list2, list3 = [], [], []
# (i) ABX3
for a, b, x in product(A, B, X):
print(a, b, x, 3)
list1.append((a, b, x, 3))
# (ii) AA'B2X6
for a, ap, b, x in product(A, A, B, X):
if a != ap:
print(a, ap, b, 2, x, 6)
list2.append((a, ap, b, 2, x, 6))
# (iii) A2B2X6
for a, b, x in product(A, B, X):
print(a, 2, b, 2, x, 6)
list3.append((a, 2, b, 2, x, 6))
# print the number of elements in each list
print('\n(i) ABX3:', len(list1))
print('(ii) AA\'B2X6:', len(list2))
print('(iii) A2B2X6:', len(list3))
Outputs:
# (i)
Li Li O 3
Li Li Br 3
Li Li Cl 3
Li B O 3
Li B Br 3
Li B Cl 3
Li C O 3
Li C Br 3
Li C Cl 3
Li N O 3
Li N Br 3
Li N Cl 3
B Li O 3
B Li Br 3
B Li Cl 3
B B O 3
B B Br 3
B B Cl 3
B C O 3
B C Br 3
B C Cl 3
B N O 3
B N Br 3
B N Cl 3
C Li O 3
C Li Br 3
C Li Cl 3
C B O 3
C B Br 3
C B Cl 3
C C O 3
C C Br 3
C C Cl 3
C N O 3
C N Br 3
C N Cl 3
N Li O 3
N Li Br 3
N Li Cl 3
N B O 3
N B Br 3
N B Cl 3
N C O 3
N C Br 3
N C Cl 3
N N O 3
N N Br 3
N N Cl 3
# (ii)
Li B Li 2 O 6
Li B Li 2 Br 6
Li B Li 2 Cl 6
Li B B 2 O 6
Li B B 2 Br 6
Li B B 2 Cl 6
Li B C 2 O 6
Li B C 2 Br 6
Li B C 2 Cl 6
Li B N 2 O 6
Li B N 2 Br 6
Li B N 2 Cl 6
Li C Li 2 O 6
Li C Li 2 Br 6
Li C Li 2 Cl 6
Li C B 2 O 6
Li C B 2 Br 6
Li C B 2 Cl 6
Li C C 2 O 6
Li C C 2 Br 6
Li C C 2 Cl 6
Li C N 2 O 6
Li C N 2 Br 6
Li C N 2 Cl 6
Li N Li 2 O 6
Li N Li 2 Br 6
Li N Li 2 Cl 6
Li N B 2 O 6
Li N B 2 Br 6
Li N B 2 Cl 6
Li N C 2 O 6
Li N C 2 Br 6
Li N C 2 Cl 6
Li N N 2 O 6
Li N N 2 Br 6
Li N N 2 Cl 6
B Li Li 2 O 6
B Li Li 2 Br 6
B Li Li 2 Cl 6
B Li B 2 O 6
B Li B 2 Br 6
B Li B 2 Cl 6
B Li C 2 O 6
B Li C 2 Br 6
B Li C 2 Cl 6
B Li N 2 O 6
B Li N 2 Br 6
B Li N 2 Cl 6
B C Li 2 O 6
B C Li 2 Br 6
B C Li 2 Cl 6
B C B 2 O 6
B C B 2 Br 6
B C B 2 Cl 6
B C C 2 O 6
B C C 2 Br 6
B C C 2 Cl 6
B C N 2 O 6
B C N 2 Br 6
B C N 2 Cl 6
B N Li 2 O 6
B N Li 2 Br 6
B N Li 2 Cl 6
B N B 2 O 6
B N B 2 Br 6
B N B 2 Cl 6
B N C 2 O 6
B N C 2 Br 6
B N C 2 Cl 6
B N N 2 O 6
B N N 2 Br 6
B N N 2 Cl 6
C Li Li 2 O 6
C Li Li 2 Br 6
C Li Li 2 Cl 6
C Li B 2 O 6
C Li B 2 Br 6
C Li B 2 Cl 6
C Li C 2 O 6
C Li C 2 Br 6
C Li C 2 Cl 6
C Li N 2 O 6
C Li N 2 Br 6
C Li N 2 Cl 6
C B Li 2 O 6
C B Li 2 Br 6
C B Li 2 Cl 6
C B B 2 O 6
C B B 2 Br 6
C B B 2 Cl 6
C B C 2 O 6
C B C 2 Br 6
C B C 2 Cl 6
C B N 2 O 6
C B N 2 Br 6
C B N 2 Cl 6
C N Li 2 O 6
C N Li 2 Br 6
C N Li 2 Cl 6
C N B 2 O 6
C N B 2 Br 6
C N B 2 Cl 6
C N C 2 O 6
C N C 2 Br 6
C N C 2 Cl 6
C N N 2 O 6
C N N 2 Br 6
C N N 2 Cl 6
N Li Li 2 O 6
N Li Li 2 Br 6
N Li Li 2 Cl 6
N Li B 2 O 6
N Li B 2 Br 6
N Li B 2 Cl 6
N Li C 2 O 6
N Li C 2 Br 6
N Li C 2 Cl 6
N Li N 2 O 6
N Li N 2 Br 6
N Li N 2 Cl 6
N B Li 2 O 6
N B Li 2 Br 6
N B Li 2 Cl 6
N B B 2 O 6
N B B 2 Br 6
N B B 2 Cl 6
N B C 2 O 6
N B C 2 Br 6
N B C 2 Cl 6
N B N 2 O 6
N B N 2 Br 6
N B N 2 Cl 6
N C Li 2 O 6
N C Li 2 Br 6
N C Li 2 Cl 6
N C B 2 O 6
N C B 2 Br 6
N C B 2 Cl 6
N C C 2 O 6
N C C 2 Br 6
N C C 2 Cl 6
N C N 2 O 6
N C N 2 Br 6
N C N 2 Cl 6
# (iii)
Li 2 Li 2 O 6
Li 2 Li 2 Br 6
Li 2 Li 2 Cl 6
Li 2 B 2 O 6
Li 2 B 2 Br 6
Li 2 B 2 Cl 6
Li 2 C 2 O 6
Li 2 C 2 Br 6
Li 2 C 2 Cl 6
Li 2 N 2 O 6
Li 2 N 2 Br 6
Li 2 N 2 Cl 6
B 2 Li 2 O 6
B 2 Li 2 Br 6
B 2 Li 2 Cl 6
B 2 B 2 O 6
B 2 B 2 Br 6
B 2 B 2 Cl 6
B 2 C 2 O 6
B 2 C 2 Br 6
B 2 C 2 Cl 6
B 2 N 2 O 6
B 2 N 2 Br 6
B 2 N 2 Cl 6
C 2 Li 2 O 6
C 2 Li 2 Br 6
C 2 Li 2 Cl 6
C 2 B 2 O 6
C 2 B 2 Br 6
C 2 B 2 Cl 6
C 2 C 2 O 6
C 2 C 2 Br 6
C 2 C 2 Cl 6
C 2 N 2 O 6
C 2 N 2 Br 6
C 2 N 2 Cl 6
N 2 Li 2 O 6
N 2 Li 2 Br 6
N 2 Li 2 Cl 6
N 2 B 2 O 6
N 2 B 2 Br 6
N 2 B 2 Cl 6
N 2 C 2 O 6
N 2 C 2 Br 6
N 2 C 2 Cl 6
N 2 N 2 O 6
N 2 N 2 Br 6
N 2 N 2 Cl 6
(i) ABX3: 48
(ii) AA'B2X6: 144
(iii) A2B2X6: 48