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Check isomorphism of lists with 4+ species #2303

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zhaoyangwx wants to merge 6 commits into from
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Check isomorphism of lists with 4+ species #2303

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7fc0bbc
Check isomorphism of lists with 4+ species
zhaoyangwx May 9, 2022
4bc76a6
Update reaction.py
zhaoyangwx May 9, 2022
d92833e
Fix comparison problem
zhaoyangwx May 9, 2022
0587a8f
Update reaction.py
zhaoyangwx May 9, 2022
9e255bb
Fix compile error
zhaoyangwx May 9, 2022
9e798f0
Fix typo
zhaoyangwx May 9, 2022
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39 changes: 32 additions & 7 deletions rmgpy/reaction.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1529,16 +1529,22 @@ def same(object1, object2, _check_identical=check_identical, _only_check_label=o
else:
return object1.is_isomorphic(object2, generate_initial_map=_generate_initial_map,
strict=_strict, save_order=_save_order)

if len(list1) == len(list2) == 1:
maximum_length = 10
len_list1 = len(list1)
if len_list1 != len(list2):
return False
if len_list1 == 0:
# List is empty
raise NotImplementedError("Can't check isomorphism of lists with {0} species/molecules".format(len_list1))
elif len_list1 == 1:
if same(list1[0], list2[0]):
return True
elif len(list1) == len(list2) == 2:
elif len_list1 == 2:
if same(list1[0], list2[0]) and same(list1[1], list2[1]):
return True
elif same(list1[0], list2[1]) and same(list1[1], list2[0]):
return True
elif len(list1) == len(list2) == 3:
elif len_list1 == 3:
if same(list1[0], list2[0]):
if same(list1[1], list2[1]):
if same(list1[2], list2[2]):
Expand All @@ -1560,7 +1566,26 @@ def same(object1, object2, _check_identical=check_identical, _only_check_label=o
elif same(list1[1], list2[1]):
if same(list1[2], list2[0]):
return True
elif len(list1) == len(list2):
raise NotImplementedError("Can't check isomorphism of lists with {0} species/molecules".format(len(list1)))
# nothing found
elif len_list1 <= maximum_length:
# Copy list to prevent changes to original input
l1=list1[:]
l2=list2[:]
x=0
while x<len(l1):
found_y = False
for y in range(len(l2)):
if same(l1[x],l2[y]):
found_y = True
del l1[x]
x-=1
del l2[y]
break
if not(found_y):
return False
x+=1
return (len(l1)==0) and (len(l2)==0)
else:
# List is too long
raise NotImplementedError("Can't check isomorphism of lists with {0} species/molecules".format(len_list1))

return False