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Dateien nach "ILP/butadien" hochladen

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kilian
2026-08-31 12:37:02 +02:00
parent ad2c8ed7a5
commit 0b37dc59fd
1 changed files with 223 additions and 200 deletions
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ILP/butadien/butadiensynthesis.py
+223 -200
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@@ -1,199 +1,221 @@
import gurobipy as gp import gurobipy as gp
from gurobipy import GRB, Model, quicksum from gurobipy import GRB, Model, quicksum
HYPERGRAPH = { 1, (['Butadien'], ['Butadien']), HYPERGRAPH = {
4, (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']), 0: (['Butadien'], []),
5, (['Butadien', 'Butadien'], ['Butadien', 'Butadien']), 1: (['Butadien'], ['Butadien']),
7, (['Butadien', 'Butadien'], ['p_{0,2}']), 2: (['p_{0,0}'], []),
9, (['p_{0,0}', 'p_{0,0}'], ['p_{0,0}', 'p_{0,0}']), 3: (['p_{0,1}'], []),
10, (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']), 4: (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']),
11, (['p_{0,0}', 'p_{0,1}'], ['p_{0,0}', 'p_{0,1}']), 5: (['Butadien', 'Butadien'], ['Butadien', 'Butadien']),
13, (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']), 6: (['p_{0,2}'], []),
14, (['p_{0,0}', 'p_{0,2}'], ['p_{0,0}', 'p_{0,2}']), 7: (['Butadien', 'Butadien'], ['p_{0,2}']),
15, (['Butadien', 'p_{0,0}'], ['Butadien', 'p_{0,0}']), 8: (['p_{0,1}'], ['p_{0,1}']),
16, (['p_{0,1}', 'p_{0,1}'], ['p_{0,1}', 'p_{0,1}']), 9: (['p_{0,0}', 'p_{0,0}'], ['p_{0,0}', 'p_{0,0}']),
18, (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']), 10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']),
20, (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']), 11: (['p_{0,0}', 'p_{0,1}'], ['p_{0,0}', 'p_{0,1}']),
21, (['Butadien', 'p_{0,1}'], ['Butadien', 'p_{0,1}']), 12: (['p_{0,3}'], []),
22, (['p_{0,1}', 'p_{0,2}'], ['p_{0,1}', 'p_{0,2}']), 13: (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']),
23, (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']), 14: (['p_{0,0}', 'p_{0,2}'], ['p_{0,0}', 'p_{0,2}']),
24, (['p_{0,2}', 'p_{0,2}'], ['p_{0,2}', 'p_{0,2}']), 15: (['Butadien', 'p_{0,0}'], ['Butadien', 'p_{0,0}']),
25, (['Butadien', 'p_{0,2}'], ['Butadien', 'p_{0,2}']), 16: (['p_{0,1}', 'p_{0,1}'], ['p_{0,1}', 'p_{0,1}']),
26, (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']), 17: (['p_{0,4}'], []),
28, (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']), 18: (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']),
30, (['Butadien', 'p_{0,0}'], ['p_{0,7}']), 19: (['p_{0,5}'], []),
32, (['Butadien', 'p_{0,1}'], ['p_{0,8}']), 20: (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']),
33, (['Butadien', 'p_{0,1}'], ['p_{0,5}']), 21: (['Butadien', 'p_{0,1}'], ['Butadien', 'p_{0,1}']),
35, (['Butadien', 'p_{0,1}'], ['p_{0,9}']), 22: (['p_{0,1}', 'p_{0,2}'], ['p_{0,1}', 'p_{0,2}']),
37, (['Butadien', 'p_{0,1}'], ['p_{0,10}']), 23: (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']),
38, (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']), 24: (['p_{0,2}', 'p_{0,2}'], ['p_{0,2}', 'p_{0,2}']),
42, (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']), 25: (['Butadien', 'p_{0,2}'], ['Butadien', 'p_{0,2}']),
50, (['p_{0,3}', 'p_{0,3}'], ['p_{0,3}', 'p_{0,3}']), 26: (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']),
51, (['p_{0,3}', 'p_{0,4}'], ['p_{0,3}', 'p_{0,4}']), 27: (['p_{0,6}'], []),
52, (['p_{0,3}', 'p_{0,5}'], ['p_{0,3}', 'p_{0,5}']), 28: (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']),
53, (['p_{0,3}', 'p_{0,6}'], ['p_{0,3}', 'p_{0,6}']), 29: (['p_{0,7}'], []),
54, (['p_{0,3}', 'p_{0,8}'], ['p_{0,3}', 'p_{0,8}']), 30: (['Butadien', 'p_{0,0}'], ['p_{0,7}']),
55, (['p_{0,3}', 'p_{0,9}'], ['p_{0,3}', 'p_{0,9}']), 31: (['p_{0,8}'], []),
56, (['p_{0,3}', 'p_{0,10}'], ['p_{0,3}', 'p_{0,10}']), 32: (['Butadien', 'p_{0,1}'], ['p_{0,8}']),
57, (['p_{0,2}', 'p_{0,3}'], ['p_{0,2}', 'p_{0,3}']), 33: (['Butadien', 'p_{0,1}'], ['p_{0,5}']),
58, (['p_{0,0}', 'p_{0,3}'], ['p_{0,0}', 'p_{0,3}']), 34: (['p_{0,9}'], []),
59, (['Butadien', 'p_{0,3}'], ['Butadien', 'p_{0,3}']), 35: (['Butadien', 'p_{0,1}'], ['p_{0,9}']),
60, (['p_{0,1}', 'p_{0,3}'], ['p_{0,1}', 'p_{0,3}']), 36: (['p_{0,10}'], []),
61, (['p_{0,4}', 'p_{0,4}'], ['p_{0,4}', 'p_{0,4}']), 37: (['Butadien', 'p_{0,1}'], ['p_{0,10}']),
62, (['p_{0,4}', 'p_{0,5}'], ['p_{0,4}', 'p_{0,5}']), 38: (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']),
64, (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']), 39: (['p_{0,3}'], ['p_{0,3}']),
65, (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']), 40: (['p_{0,4}'], ['p_{0,4}']),
66, (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']), 41: (['p_{0,11}'], []),
67, (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']), 42: (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']),
68, (['Butadien', 'p_{0,4}'], ['Butadien', 'p_{0,4}']), 43: (['p_{0,12}'], []),
69, (['p_{0,1}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,4}']), 44: (['p_{0,5}'], ['p_{0,12}']),
70, (['p_{0,4}', 'p_{0,6}'], ['p_{0,4}', 'p_{0,6}']), 45: (['p_{0,5}'], ['p_{0,5}']),
71, (['p_{0,4}', 'p_{0,8}'], ['p_{0,4}', 'p_{0,8}']), 46: (['p_{0,6}'], ['p_{0,6}']),
72, (['p_{0,4}', 'p_{0,9}'], ['p_{0,4}', 'p_{0,9}']), 47: (['p_{0,8}'], ['p_{0,8}']),
73, (['p_{0,4}', 'p_{0,10}'], ['p_{0,4}', 'p_{0,10}']), 48: (['p_{0,9}'], ['p_{0,9}']),
74, (['p_{0,2}', 'p_{0,4}'], ['p_{0,2}', 'p_{0,4}']), 49: (['p_{0,10}'], ['p_{0,10}']),
75, (['p_{0,0}', 'p_{0,4}'], ['p_{0,0}', 'p_{0,4}']), 50: (['p_{0,3}', 'p_{0,3}'], ['p_{0,3}', 'p_{0,3}']),
76, (['p_{0,5}', 'p_{0,5}'], ['p_{0,5}', 'p_{0,5}']), 51: (['p_{0,3}', 'p_{0,4}'], ['p_{0,3}', 'p_{0,4}']),
77, (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']), 52: (['p_{0,3}', 'p_{0,5}'], ['p_{0,3}', 'p_{0,5}']),
78, (['p_{0,2}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,5}']), 53: (['p_{0,3}', 'p_{0,6}'], ['p_{0,3}', 'p_{0,6}']),
79, (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']), 54: (['p_{0,3}', 'p_{0,8}'], ['p_{0,3}', 'p_{0,8}']),
80, (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']), 55: (['p_{0,3}', 'p_{0,9}'], ['p_{0,3}', 'p_{0,9}']),
81, (['Butadien', 'p_{0,5}'], ['Butadien', 'p_{0,5}']), 56: (['p_{0,3}', 'p_{0,10}'], ['p_{0,3}', 'p_{0,10}']),
82, (['p_{0,1}', 'p_{0,5}'], ['p_{0,1}', 'p_{0,5}']), 57: (['p_{0,2}', 'p_{0,3}'], ['p_{0,2}', 'p_{0,3}']),
83, (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']), 58: (['p_{0,0}', 'p_{0,3}'], ['p_{0,0}', 'p_{0,3}']),
84, (['p_{0,5}', 'p_{0,6}'], ['p_{0,5}', 'p_{0,6}']), 59: (['Butadien', 'p_{0,3}'], ['Butadien', 'p_{0,3}']),
85, (['p_{0,5}', 'p_{0,8}'], ['p_{0,5}', 'p_{0,8}']), 60: (['p_{0,1}', 'p_{0,3}'], ['p_{0,1}', 'p_{0,3}']),
86, (['p_{0,5}', 'p_{0,9}'], ['p_{0,5}', 'p_{0,9}']), 61: (['p_{0,4}', 'p_{0,4}'], ['p_{0,4}', 'p_{0,4}']),
87, (['p_{0,5}', 'p_{0,10}'], ['p_{0,5}', 'p_{0,10}']), 62: (['p_{0,4}', 'p_{0,5}'], ['p_{0,4}', 'p_{0,5}']),
88, (['p_{0,0}', 'p_{0,5}'], ['p_{0,0}', 'p_{0,5}']), 63: (['p_{0,13}'], []),
89, (['p_{0,6}', 'p_{0,6}'], ['p_{0,6}', 'p_{0,6}']), 64: (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']),
90, (['p_{0,6}', 'p_{0,8}'], ['p_{0,6}', 'p_{0,8}']), 65: (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']),
91, (['p_{0,6}', 'p_{0,9}'], ['p_{0,6}', 'p_{0,9}']), 66: (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']),
92, (['p_{0,6}', 'p_{0,10}'], ['p_{0,6}', 'p_{0,10}']), 67: (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']),
93, (['p_{0,2}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,6}']), 68: (['Butadien', 'p_{0,4}'], ['Butadien', 'p_{0,4}']),
94, (['p_{0,0}', 'p_{0,6}'], ['p_{0,0}', 'p_{0,6}']), 69: (['p_{0,1}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,4}']),
95, (['Butadien', 'p_{0,6}'], ['Butadien', 'p_{0,6}']), 70: (['p_{0,4}', 'p_{0,6}'], ['p_{0,4}', 'p_{0,6}']),
96, (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']), 71: (['p_{0,4}', 'p_{0,8}'], ['p_{0,4}', 'p_{0,8}']),
97, (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']), 72: (['p_{0,4}', 'p_{0,9}'], ['p_{0,4}', 'p_{0,9}']),
98, (['p_{0,1}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,6}']), 73: (['p_{0,4}', 'p_{0,10}'], ['p_{0,4}', 'p_{0,10}']),
100, (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']), 74: (['p_{0,2}', 'p_{0,4}'], ['p_{0,2}', 'p_{0,4}']),
102, (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']), 75: (['p_{0,0}', 'p_{0,4}'], ['p_{0,0}', 'p_{0,4}']),
103, (['p_{0,8}', 'p_{0,8}'], ['p_{0,8}', 'p_{0,8}']), 76: (['p_{0,5}', 'p_{0,5}'], ['p_{0,5}', 'p_{0,5}']),
104, (['p_{0,8}', 'p_{0,9}'], ['p_{0,8}', 'p_{0,9}']), 77: (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']),
105, (['p_{0,8}', 'p_{0,10}'], ['p_{0,8}', 'p_{0,10}']), 78: (['p_{0,2}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,5}']),
106, (['p_{0,2}', 'p_{0,8}'], ['p_{0,2}', 'p_{0,8}']), 79: (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']),
107, (['p_{0,0}', 'p_{0,8}'], ['p_{0,0}', 'p_{0,8}']), 80: (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']),
108, (['Butadien', 'p_{0,8}'], ['Butadien', 'p_{0,8}']), 81: (['Butadien', 'p_{0,5}'], ['Butadien', 'p_{0,5}']),
109, (['p_{0,1}', 'p_{0,8}'], ['p_{0,1}', 'p_{0,8}']), 82: (['p_{0,1}', 'p_{0,5}'], ['p_{0,1}', 'p_{0,5}']),
110, (['p_{0,9}', 'p_{0,9}'], ['p_{0,9}', 'p_{0,9}']), 83: (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']),
111, (['p_{0,9}', 'p_{0,10}'], ['p_{0,9}', 'p_{0,10}']), 84: (['p_{0,5}', 'p_{0,6}'], ['p_{0,5}', 'p_{0,6}']),
112, (['p_{0,2}', 'p_{0,9}'], ['p_{0,2}', 'p_{0,9}']), 85: (['p_{0,5}', 'p_{0,8}'], ['p_{0,5}', 'p_{0,8}']),
113, (['p_{0,0}', 'p_{0,9}'], ['p_{0,0}', 'p_{0,9}']), 86: (['p_{0,5}', 'p_{0,9}'], ['p_{0,5}', 'p_{0,9}']),
114, (['Butadien', 'p_{0,9}'], ['Butadien', 'p_{0,9}']), 87: (['p_{0,5}', 'p_{0,10}'], ['p_{0,5}', 'p_{0,10}']),
115, (['p_{0,1}', 'p_{0,9}'], ['p_{0,1}', 'p_{0,9}']), 88: (['p_{0,0}', 'p_{0,5}'], ['p_{0,0}', 'p_{0,5}']),
116, (['p_{0,10}', 'p_{0,10}'], ['p_{0,10}', 'p_{0,10}']), 89: (['p_{0,6}', 'p_{0,6}'], ['p_{0,6}', 'p_{0,6}']),
117, (['p_{0,2}', 'p_{0,10}'], ['p_{0,2}', 'p_{0,10}']), 90: (['p_{0,6}', 'p_{0,8}'], ['p_{0,6}', 'p_{0,8}']),
118, (['p_{0,0}', 'p_{0,10}'], ['p_{0,0}', 'p_{0,10}']), 91: (['p_{0,6}', 'p_{0,9}'], ['p_{0,6}', 'p_{0,9}']),
119, (['Butadien', 'p_{0,10}'], ['Butadien', 'p_{0,10}']), 92: (['p_{0,6}', 'p_{0,10}'], ['p_{0,6}', 'p_{0,10}']),
120, (['p_{0,1}', 'p_{0,10}'], ['p_{0,1}', 'p_{0,10}']), 93: (['p_{0,2}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,6}']),
121, (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']), 94: (['p_{0,0}', 'p_{0,6}'], ['p_{0,0}', 'p_{0,6}']),
123, (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']), 95: (['Butadien', 'p_{0,6}'], ['Butadien', 'p_{0,6}']),
125, (['Butadien', 'p_{0,7}'], ['p_{0,17}']), 96: (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']),
130, (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']), 97: (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']),
132, (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']), 98: (['p_{0,1}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,6}']),
135, (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']), 99: (['p_{0,14}'], []),
136, (['p_{0,12}', 'p_{0,12}'], ['p_{0,12}', 'p_{0,12}']), 100: (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']),
137, (['p_{0,12}', 'p_{0,13}'], ['p_{0,12}', 'p_{0,13}']), 101: (['p_{0,15}'], []),
138, (['p_{0,12}', 'p_{0,14}'], ['p_{0,12}', 'p_{0,14}']), 102: (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']),
139, (['p_{0,12}', 'p_{0,15}'], ['p_{0,12}', 'p_{0,15}']), 103: (['p_{0,8}', 'p_{0,8}'], ['p_{0,8}', 'p_{0,8}']),
140, (['p_{0,12}', 'p_{0,16}'], ['p_{0,12}', 'p_{0,16}']), 104: (['p_{0,8}', 'p_{0,9}'], ['p_{0,8}', 'p_{0,9}']),
141, (['p_{0,8}', 'p_{0,12}'], ['p_{0,8}', 'p_{0,12}']), 105: (['p_{0,8}', 'p_{0,10}'], ['p_{0,8}', 'p_{0,10}']),
142, (['p_{0,9}', 'p_{0,12}'], ['p_{0,9}', 'p_{0,12}']), 106: (['p_{0,2}', 'p_{0,8}'], ['p_{0,2}', 'p_{0,8}']),
143, (['Butadien', 'p_{0,12}'], ['Butadien', 'p_{0,12}']), 107: (['p_{0,0}', 'p_{0,8}'], ['p_{0,0}', 'p_{0,8}']),
144, (['p_{0,10}', 'p_{0,12}'], ['p_{0,10}', 'p_{0,12}']), 108: (['Butadien', 'p_{0,8}'], ['Butadien', 'p_{0,8}']),
145, (['p_{0,0}', 'p_{0,12}'], ['p_{0,0}', 'p_{0,12}']), 109: (['p_{0,1}', 'p_{0,8}'], ['p_{0,1}', 'p_{0,8}']),
146, (['p_{0,1}', 'p_{0,12}'], ['p_{0,1}', 'p_{0,12}']), 110: (['p_{0,9}', 'p_{0,9}'], ['p_{0,9}', 'p_{0,9}']),
147, (['p_{0,2}', 'p_{0,12}'], ['p_{0,2}', 'p_{0,12}']), 111: (['p_{0,9}', 'p_{0,10}'], ['p_{0,9}', 'p_{0,10}']),
148, (['p_{0,3}', 'p_{0,12}'], ['p_{0,3}', 'p_{0,12}']), 112: (['p_{0,2}', 'p_{0,9}'], ['p_{0,2}', 'p_{0,9}']),
149, (['p_{0,4}', 'p_{0,12}'], ['p_{0,4}', 'p_{0,12}']), 113: (['p_{0,0}', 'p_{0,9}'], ['p_{0,0}', 'p_{0,9}']),
150, (['p_{0,5}', 'p_{0,12}'], ['p_{0,5}', 'p_{0,12}']), 114: (['Butadien', 'p_{0,9}'], ['Butadien', 'p_{0,9}']),
151, (['p_{0,6}', 'p_{0,12}'], ['p_{0,6}', 'p_{0,12}']), 115: (['p_{0,1}', 'p_{0,9}'], ['p_{0,1}', 'p_{0,9}']),
152, (['p_{0,13}', 'p_{0,13}'], ['p_{0,13}', 'p_{0,13}']), 116: (['p_{0,10}', 'p_{0,10}'], ['p_{0,10}', 'p_{0,10}']),
153, (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']), 117: (['p_{0,2}', 'p_{0,10}'], ['p_{0,2}', 'p_{0,10}']),
154, (['Butadien', 'p_{0,13}'], ['Butadien', 'p_{0,13}']), 118: (['p_{0,0}', 'p_{0,10}'], ['p_{0,0}', 'p_{0,10}']),
155, (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']), 119: (['Butadien', 'p_{0,10}'], ['Butadien', 'p_{0,10}']),
156, (['p_{0,1}', 'p_{0,13}'], ['p_{0,1}', 'p_{0,13}']), 120: (['p_{0,1}', 'p_{0,10}'], ['p_{0,1}', 'p_{0,10}']),
157, (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']), 121: (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']),
158, (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']), 122: (['p_{0,16}'], []),
159, (['p_{0,4}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,13}']), 123: (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']),
160, (['p_{0,5}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,13}']), 124: (['p_{0,17}'], []),
161, (['p_{0,6}', 'p_{0,13}'], ['p_{0,6}', 'p_{0,13}']), 125: (['Butadien', 'p_{0,7}'], ['p_{0,17}']),
162, (['p_{0,13}', 'p_{0,14}'], ['p_{0,13}', 'p_{0,14}']), 126: (['p_{0,11}'], ['p_{0,11}']),
163, (['p_{0,13}', 'p_{0,15}'], ['p_{0,13}', 'p_{0,15}']), 127: (['p_{0,12}'], ['p_{0,5}']),
164, (['p_{0,13}', 'p_{0,16}'], ['p_{0,13}', 'p_{0,16}']), 128: (['p_{0,12}'], ['p_{0,12}']),
165, (['p_{0,8}', 'p_{0,13}'], ['p_{0,8}', 'p_{0,13}']), 129: (['p_{0,13}'], ['p_{0,13}']),
166, (['p_{0,9}', 'p_{0,13}'], ['p_{0,9}', 'p_{0,13}']), 130: (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']),
167, (['p_{0,10}', 'p_{0,13}'], ['p_{0,10}', 'p_{0,13}']), 131: (['p_{0,14}'], ['p_{0,14}']),
168, (['p_{0,0}', 'p_{0,13}'], ['p_{0,0}', 'p_{0,13}']), 132: (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']),
169, (['p_{0,2}', 'p_{0,13}'], ['p_{0,2}', 'p_{0,13}']), 133: (['p_{0,15}'], ['p_{0,15}']),
170, (['p_{0,3}', 'p_{0,13}'], ['p_{0,3}', 'p_{0,13}']), 134: (['p_{0,16}'], ['p_{0,16}']),
171, (['p_{0,14}', 'p_{0,14}'], ['p_{0,14}', 'p_{0,14}']), 135: (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']),
172, (['p_{0,14}', 'p_{0,15}'], ['p_{0,14}', 'p_{0,15}']), 136: (['p_{0,12}', 'p_{0,12}'], ['p_{0,12}', 'p_{0,12}']),
173, (['p_{0,14}', 'p_{0,16}'], ['p_{0,14}', 'p_{0,16}']), 137: (['p_{0,12}', 'p_{0,13}'], ['p_{0,12}', 'p_{0,13}']),
174, (['p_{0,8}', 'p_{0,14}'], ['p_{0,8}', 'p_{0,14}']), 138: (['p_{0,12}', 'p_{0,14}'], ['p_{0,12}', 'p_{0,14}']),
175, (['p_{0,9}', 'p_{0,14}'], ['p_{0,9}', 'p_{0,14}']), 139: (['p_{0,12}', 'p_{0,15}'], ['p_{0,12}', 'p_{0,15}']),
176, (['Butadien', 'p_{0,14}'], ['Butadien', 'p_{0,14}']), 140: (['p_{0,12}', 'p_{0,16}'], ['p_{0,12}', 'p_{0,16}']),
177, (['p_{0,10}', 'p_{0,14}'], ['p_{0,10}', 'p_{0,14}']), 141: (['p_{0,8}', 'p_{0,12}'], ['p_{0,8}', 'p_{0,12}']),
178, (['p_{0,0}', 'p_{0,14}'], ['p_{0,0}', 'p_{0,14}']), 142: (['p_{0,9}', 'p_{0,12}'], ['p_{0,9}', 'p_{0,12}']),
179, (['p_{0,1}', 'p_{0,14}'], ['p_{0,1}', 'p_{0,14}']), 143: (['Butadien', 'p_{0,12}'], ['Butadien', 'p_{0,12}']),
180, (['p_{0,2}', 'p_{0,14}'], ['p_{0,2}', 'p_{0,14}']), 144: (['p_{0,10}', 'p_{0,12}'], ['p_{0,10}', 'p_{0,12}']),
181, (['p_{0,3}', 'p_{0,14}'], ['p_{0,3}', 'p_{0,14}']), 145: (['p_{0,0}', 'p_{0,12}'], ['p_{0,0}', 'p_{0,12}']),
182, (['p_{0,4}', 'p_{0,14}'], ['p_{0,4}', 'p_{0,14}']), 146: (['p_{0,1}', 'p_{0,12}'], ['p_{0,1}', 'p_{0,12}']),
183, (['p_{0,5}', 'p_{0,14}'], ['p_{0,5}', 'p_{0,14}']), 147: (['p_{0,2}', 'p_{0,12}'], ['p_{0,2}', 'p_{0,12}']),
184, (['p_{0,6}', 'p_{0,14}'], ['p_{0,6}', 'p_{0,14}']), 148: (['p_{0,3}', 'p_{0,12}'], ['p_{0,3}', 'p_{0,12}']),
185, (['p_{0,15}', 'p_{0,15}'], ['p_{0,15}', 'p_{0,15}']), 149: (['p_{0,4}', 'p_{0,12}'], ['p_{0,4}', 'p_{0,12}']),
186, (['p_{0,15}', 'p_{0,16}'], ['p_{0,15}', 'p_{0,16}']), 150: (['p_{0,5}', 'p_{0,12}'], ['p_{0,5}', 'p_{0,12}']),
187, (['p_{0,8}', 'p_{0,15}'], ['p_{0,8}', 'p_{0,15}']), 151: (['p_{0,6}', 'p_{0,12}'], ['p_{0,6}', 'p_{0,12}']),
188, (['p_{0,9}', 'p_{0,15}'], ['p_{0,9}', 'p_{0,15}']), 152: (['p_{0,13}', 'p_{0,13}'], ['p_{0,13}', 'p_{0,13}']),
189, (['Butadien', 'p_{0,15}'], ['Butadien', 'p_{0,15}']), 153: (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']),
190, (['p_{0,10}', 'p_{0,15}'], ['p_{0,10}', 'p_{0,15}']), 154: (['Butadien', 'p_{0,13}'], ['Butadien', 'p_{0,13}']),
191, (['p_{0,0}', 'p_{0,15}'], ['p_{0,0}', 'p_{0,15}']), 155: (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']),
192, (['p_{0,1}', 'p_{0,15}'], ['p_{0,1}', 'p_{0,15}']), 156: (['p_{0,1}', 'p_{0,13}'], ['p_{0,1}', 'p_{0,13}']),
193, (['p_{0,2}', 'p_{0,15}'], ['p_{0,2}', 'p_{0,15}']), 157: (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']),
194, (['p_{0,3}', 'p_{0,15}'], ['p_{0,3}', 'p_{0,15}']), 158: (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']),
195, (['p_{0,4}', 'p_{0,15}'], ['p_{0,4}', 'p_{0,15}']), 159: (['p_{0,4}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,13}']),
196, (['p_{0,5}', 'p_{0,15}'], ['p_{0,5}', 'p_{0,15}']), 160: (['p_{0,5}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,13}']),
197, (['p_{0,6}', 'p_{0,15}'], ['p_{0,6}', 'p_{0,15}']), 161: (['p_{0,6}', 'p_{0,13}'], ['p_{0,6}', 'p_{0,13}']),
198, (['p_{0,16}', 'p_{0,16}'], ['p_{0,16}', 'p_{0,16}']), 162: (['p_{0,13}', 'p_{0,14}'], ['p_{0,13}', 'p_{0,14}']),
199, (['p_{0,8}', 'p_{0,16}'], ['p_{0,8}', 'p_{0,16}']), 163: (['p_{0,13}', 'p_{0,15}'], ['p_{0,13}', 'p_{0,15}']),
200, (['p_{0,9}', 'p_{0,16}'], ['p_{0,9}', 'p_{0,16}']), 164: (['p_{0,13}', 'p_{0,16}'], ['p_{0,13}', 'p_{0,16}']),
201, (['Butadien', 'p_{0,16}'], ['Butadien', 'p_{0,16}']), 165: (['p_{0,8}', 'p_{0,13}'], ['p_{0,8}', 'p_{0,13}']),
202, (['p_{0,10}', 'p_{0,16}'], ['p_{0,10}', 'p_{0,16}']), 166: (['p_{0,9}', 'p_{0,13}'], ['p_{0,9}', 'p_{0,13}']),
203, (['p_{0,0}', 'p_{0,16}'], ['p_{0,0}', 'p_{0,16}']), 167: (['p_{0,10}', 'p_{0,13}'], ['p_{0,10}', 'p_{0,13}']),
204, (['p_{0,1}', 'p_{0,16}'], ['p_{0,1}', 'p_{0,16}']), 168: (['p_{0,0}', 'p_{0,13}'], ['p_{0,0}', 'p_{0,13}']),
205, (['p_{0,2}', 'p_{0,16}'], ['p_{0,2}', 'p_{0,16}']), 169: (['p_{0,2}', 'p_{0,13}'], ['p_{0,2}', 'p_{0,13}']),
206, (['p_{0,3}', 'p_{0,16}'], ['p_{0,3}', 'p_{0,16}']), 170: (['p_{0,3}', 'p_{0,13}'], ['p_{0,3}', 'p_{0,13}']),
207, (['p_{0,4}', 'p_{0,16}'], ['p_{0,4}', 'p_{0,16}']), 171: (['p_{0,14}', 'p_{0,14}'], ['p_{0,14}', 'p_{0,14}']),
208, (['p_{0,5}', 'p_{0,16}'], ['p_{0,5}', 'p_{0,16}']), 172: (['p_{0,14}', 'p_{0,15}'], ['p_{0,14}', 'p_{0,15}']),
209, (['p_{0,6}', 'p_{0,16}'], ['p_{0,6}', 'p_{0,16}']), 173: (['p_{0,14}', 'p_{0,16}'], ['p_{0,14}', 'p_{0,16}']),
211, (['Butadien', 'p_{0,11}'], ['p_{0,18}']), 174: (['p_{0,8}', 'p_{0,14}'], ['p_{0,8}', 'p_{0,14}']),
8, (['p_{0,1}'], ['p_{0,1}']), 175: (['p_{0,9}', 'p_{0,14}'], ['p_{0,9}', 'p_{0,14}']),
39, (['p_{0,3}'], ['p_{0,3}']), 176: (['Butadien', 'p_{0,14}'], ['Butadien', 'p_{0,14}']),
40, (['p_{0,4}'], ['p_{0,4}']), 177: (['p_{0,10}', 'p_{0,14}'], ['p_{0,10}', 'p_{0,14}']),
44, (['p_{0,5}'], ['p_{0,12}']), 178: (['p_{0,0}', 'p_{0,14}'], ['p_{0,0}', 'p_{0,14}']),
45, (['p_{0,5}'], ['p_{0,5}']), 179: (['p_{0,1}', 'p_{0,14}'], ['p_{0,1}', 'p_{0,14}']),
46, (['p_{0,6}'], ['p_{0,6}']), 180: (['p_{0,2}', 'p_{0,14}'], ['p_{0,2}', 'p_{0,14}']),
47, (['p_{0,8}'], ['p_{0,8}']), 181: (['p_{0,3}', 'p_{0,14}'], ['p_{0,3}', 'p_{0,14}']),
48, (['p_{0,9}'], ['p_{0,9}']), 182: (['p_{0,4}', 'p_{0,14}'], ['p_{0,4}', 'p_{0,14}']),
49, (['p_{0,10}'], ['p_{0,10}']), 183: (['p_{0,5}', 'p_{0,14}'], ['p_{0,5}', 'p_{0,14}']),
126, (['p_{0,11}'], ['p_{0,11}']), 184: (['p_{0,6}', 'p_{0,14}'], ['p_{0,6}', 'p_{0,14}']),
127, (['p_{0,12}'], ['p_{0,5}']), 185: (['p_{0,15}', 'p_{0,15}'], ['p_{0,15}', 'p_{0,15}']),
128, (['p_{0,12}'], ['p_{0,12}']), 186: (['p_{0,15}', 'p_{0,16}'], ['p_{0,15}', 'p_{0,16}']),
129, (['p_{0,13}'], ['p_{0,13}']), 187: (['p_{0,8}', 'p_{0,15}'], ['p_{0,8}', 'p_{0,15}']),
131, (['p_{0,14}'], ['p_{0,14}']), 188: (['p_{0,9}', 'p_{0,15}'], ['p_{0,9}', 'p_{0,15}']),
133, (['p_{0,15}'], ['p_{0,15}']), 189: (['Butadien', 'p_{0,15}'], ['Butadien', 'p_{0,15}']),
134, (['p_{0,16}'], ['p_{0,16}']), 190: (['p_{0,10}', 'p_{0,15}'], ['p_{0,10}', 'p_{0,15}']),
212, (['p_{0,18}'], ['p_{0,18}']), 191: (['p_{0,0}', 'p_{0,15}'], ['p_{0,0}', 'p_{0,15}']),
192: (['p_{0,1}', 'p_{0,15}'], ['p_{0,1}', 'p_{0,15}']),
193: (['p_{0,2}', 'p_{0,15}'], ['p_{0,2}', 'p_{0,15}']),
194: (['p_{0,3}', 'p_{0,15}'], ['p_{0,3}', 'p_{0,15}']),
195: (['p_{0,4}', 'p_{0,15}'], ['p_{0,4}', 'p_{0,15}']),
196: (['p_{0,5}', 'p_{0,15}'], ['p_{0,5}', 'p_{0,15}']),
197: (['p_{0,6}', 'p_{0,15}'], ['p_{0,6}', 'p_{0,15}']),
198: (['p_{0,16}', 'p_{0,16}'], ['p_{0,16}', 'p_{0,16}']),
199: (['p_{0,8}', 'p_{0,16}'], ['p_{0,8}', 'p_{0,16}']),
200: (['p_{0,9}', 'p_{0,16}'], ['p_{0,9}', 'p_{0,16}']),
201: (['Butadien', 'p_{0,16}'], ['Butadien', 'p_{0,16}']),
202: (['p_{0,10}', 'p_{0,16}'], ['p_{0,10}', 'p_{0,16}']),
203: (['p_{0,0}', 'p_{0,16}'], ['p_{0,0}', 'p_{0,16}']),
204: (['p_{0,1}', 'p_{0,16}'], ['p_{0,1}', 'p_{0,16}']),
205: (['p_{0,2}', 'p_{0,16}'], ['p_{0,2}', 'p_{0,16}']),
206: (['p_{0,3}', 'p_{0,16}'], ['p_{0,3}', 'p_{0,16}']),
207: (['p_{0,4}', 'p_{0,16}'], ['p_{0,4}', 'p_{0,16}']),
208: (['p_{0,5}', 'p_{0,16}'], ['p_{0,5}', 'p_{0,16}']),
209: (['p_{0,6}', 'p_{0,16}'], ['p_{0,6}', 'p_{0,16}']),
210: (['p_{0,18}'], []),
211: (['Butadien', 'p_{0,11}'], ['p_{0,18}']),
212: (['p_{0,18}'], ['p_{0,18}']),
213: ([], ['Butadien']),
} }
VERTICES = ['Butadien', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'p_{0,6}', 'p_{0,7}', 'p_{0,8}', 'p_{0,9}', 'p_{0,10}', 'p_{0,11}', 'p_{0,12}', 'p_{0,13}', 'p_{0,14}', 'p_{0,15}', 'p_{0,16}', 'p_{0,17}', 'p_{0,18}'] VERTICES = ['Butadien', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'p_{0,6}', 'p_{0,7}', 'p_{0,8}', 'p_{0,9}', 'p_{0,10}', 'p_{0,11}', 'p_{0,12}', 'p_{0,13}', 'p_{0,14}', 'p_{0,15}', 'p_{0,16}', 'p_{0,17}', 'p_{0,18}']
@@ -206,7 +228,8 @@ NMR3 = [0.0, 0.32, 0.0, 0.0, 0.0, 0.0, 0.05, 0.0, 0.0, 0.02, 0.0, 0.29, 0.95, 0.
VERTICESSMILES = ['C=CC=C', 'C=C', 'C=CC=CC=C', 'C1CCC(C=C)CC=1', 'C(CCC(C=C)CC=C)=C', 'C=CC=CC=CC=C', 'C1CCC(C=CC=C)CC=1', 'C=CC1C=CCCC1', 'C1CCCCC=1', 'C=CC1CC=CCC1C=C', 'C1CCC(C=C)C(C=C)C=1', 'C(C1CC(C=C)C=CC1)=C', 'C1C=CC=CC=1', 'C(CCC1C=CC=CC1)=C', 'C1C(C=CC=C)CCCC=1', 'C=CC(C=C)CCCC=C', 'C=CCCCCC=C', 'C=CC1C=CC(C=C)CC1', 'C1CC2CCCCC2CC=1', 'C1CC2C=CC=CC2CC=1'] VERTICESSMILES = ['C=CC=C', 'C=C', 'C=CC=CC=C', 'C1CCC(C=C)CC=1', 'C(CCC(C=C)CC=C)=C', 'C=CC=CC=CC=C', 'C1CCC(C=CC=C)CC=1', 'C=CC1C=CCCC1', 'C1CCCCC=1', 'C=CC1CC=CCC1C=C', 'C1CCC(C=C)C(C=C)C=1', 'C(C1CC(C=C)C=CC1)=C', 'C1C=CC=CC=1', 'C(CCC1C=CC=CC1)=C', 'C1C(C=CC=C)CCCC=1', 'C=CC(C=C)CCCC=C', 'C=CCCCCC=C', 'C=CC1C=CC(C=C)CC1', 'C1CC2CCCCC2CC=1', 'C1CC2C=CC=CC2CC=1']
FIXED_FLOWS = { FIXED_FLOWS = {
#1: 1, 213: 3,
41: 1,
} }
def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3, excluded_support=None): def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3, excluded_support=None):
@@ -233,7 +256,7 @@ def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nm
en2[e] = quicksum(n2[head] for head in heads) en2[e] = quicksum(n2[head] for head in heads)
en3[e] = quicksum(n3[head] for head in heads) en3[e] = quicksum(n3[head] for head in heads)
print(en1[7]) print(en1[203])
vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
@@ -261,15 +284,15 @@ def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nm
#Multiply node value with infow or outflow #Multiply node value with infow or outflow
model.setObjectiveN( model.setObjectiveN(
quicksum(n[t_id[0]] * x[e_id] for e_id, (_, t_id) in hyperedges.items() if t_id != []), quicksum((en1[e_id] + en2[e_id] + en3[e_id]) * x[e_id] for e_id, (_, _) in hyperedges.items()),
index = 0, index = 0,
priority = 2, priority = 2,
name = "maximize_nmr_similarity", name = "maximize_nmr_similarity",
) )
model.setObjectiveN( model.setObjectiveN(
quicksum(-1 * x[e_id] for e_id in hyperedges), quicksum(-1 * x[e_id] for e_id in hyperedges),
index=1, index=3,
priority=1, priority=1,
name="minimize_used_hyperedges", name="minimize_used_hyperedges",
) )
@@ -294,14 +317,14 @@ def print_solution(title, flow_solution, binary_solution, hyperedges):
print(f"Number of used hyperedges: {len(binary_solution)}") print(f"Number of used hyperedges: {len(binary_solution)}")
def main(): def main():
model, x, b = build_model("HypergraphFlow", HYPEREDGES, VERTICES, NMR1, NMR2, NMR3) model, x, b = build_model("HypergraphFlow", HYPERGRAPH, VERTICES, NMR1, NMR2, NMR3)
model.optimize() model.optimize()
if model.status != GRB.Status.OPTIMAL: if model.status != GRB.Status.OPTIMAL:
print("No optimal solution found for the first model.") print("No optimal solution found for the first model.")
return return
optimal_solution = positive_entries(x) optimal_solution = positive_entries(x)
optimal_binary_solution = positive_entries(b) optimal_binary_solution = positive_entries(b)
print_solution("Optimal Solution", optimal_solution, optimal_binary_solution, HYPEREDGES) print_solution("Optimal Solution", optimal_solution, optimal_binary_solution, HYPERGRAPH)
""" excluded_support = list(optimal_binary_solution.keys()) """ excluded_support = list(optimal_binary_solution.keys())
second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPEREDGES, excluded_support=excluded_support,) second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPEREDGES, excluded_support=excluded_support,)