diff --git a/ILP/butadien/butadiensynthesis.py b/ILP/butadien/butadiensynthesis.py index b0f21bb..698df50 100644 --- a/ILP/butadien/butadiensynthesis.py +++ b/ILP/butadien/butadiensynthesis.py @@ -3,31 +3,19 @@ from gurobipy import GRB, Model, quicksum HYPERGRAPH = { 0: (['Butadien'], []), - 1: (['Butadien'], ['Butadien']), 2: (['p_{0,0}'], []), 3: (['p_{0,1}'], []), 4: (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']), - 5: (['Butadien', 'Butadien'], ['Butadien', 'Butadien']), 6: (['p_{0,2}'], []), 7: (['Butadien', 'Butadien'], ['p_{0,2}']), - 8: (['p_{0,1}'], ['p_{0,1}']), - 9: (['p_{0,0}', 'p_{0,0}'], ['p_{0,0}', 'p_{0,0}']), 10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']), - 11: (['p_{0,0}', 'p_{0,1}'], ['p_{0,0}', 'p_{0,1}']), 12: (['p_{0,3}'], []), 13: (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']), - 14: (['p_{0,0}', 'p_{0,2}'], ['p_{0,0}', 'p_{0,2}']), - 15: (['Butadien', 'p_{0,0}'], ['Butadien', 'p_{0,0}']), - 16: (['p_{0,1}', 'p_{0,1}'], ['p_{0,1}', 'p_{0,1}']), 17: (['p_{0,4}'], []), 18: (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']), 19: (['p_{0,5}'], []), 20: (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']), - 21: (['Butadien', 'p_{0,1}'], ['Butadien', 'p_{0,1}']), - 22: (['p_{0,1}', 'p_{0,2}'], ['p_{0,1}', 'p_{0,2}']), 23: (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']), - 24: (['p_{0,2}', 'p_{0,2}'], ['p_{0,2}', 'p_{0,2}']), - 25: (['Butadien', 'p_{0,2}'], ['Butadien', 'p_{0,2}']), 26: (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']), 27: (['p_{0,6}'], []), 28: (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']), @@ -41,183 +29,42 @@ HYPERGRAPH = { 36: (['p_{0,10}'], []), 37: (['Butadien', 'p_{0,1}'], ['p_{0,10}']), 38: (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']), - 39: (['p_{0,3}'], ['p_{0,3}']), - 40: (['p_{0,4}'], ['p_{0,4}']), 41: (['p_{0,11}'], []), 42: (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']), 43: (['p_{0,12}'], []), 44: (['p_{0,5}'], ['p_{0,12}']), - 45: (['p_{0,5}'], ['p_{0,5}']), - 46: (['p_{0,6}'], ['p_{0,6}']), - 47: (['p_{0,8}'], ['p_{0,8}']), - 48: (['p_{0,9}'], ['p_{0,9}']), - 49: (['p_{0,10}'], ['p_{0,10}']), - 50: (['p_{0,3}', 'p_{0,3}'], ['p_{0,3}', 'p_{0,3}']), - 51: (['p_{0,3}', 'p_{0,4}'], ['p_{0,3}', 'p_{0,4}']), - 52: (['p_{0,3}', 'p_{0,5}'], ['p_{0,3}', 'p_{0,5}']), - 53: (['p_{0,3}', 'p_{0,6}'], ['p_{0,3}', 'p_{0,6}']), - 54: (['p_{0,3}', 'p_{0,8}'], ['p_{0,3}', 'p_{0,8}']), - 55: (['p_{0,3}', 'p_{0,9}'], ['p_{0,3}', 'p_{0,9}']), - 56: (['p_{0,3}', 'p_{0,10}'], ['p_{0,3}', 'p_{0,10}']), - 57: (['p_{0,2}', 'p_{0,3}'], ['p_{0,2}', 'p_{0,3}']), - 58: (['p_{0,0}', 'p_{0,3}'], ['p_{0,0}', 'p_{0,3}']), - 59: (['Butadien', 'p_{0,3}'], ['Butadien', 'p_{0,3}']), - 60: (['p_{0,1}', 'p_{0,3}'], ['p_{0,1}', 'p_{0,3}']), - 61: (['p_{0,4}', 'p_{0,4}'], ['p_{0,4}', 'p_{0,4}']), - 62: (['p_{0,4}', 'p_{0,5}'], ['p_{0,4}', 'p_{0,5}']), 63: (['p_{0,13}'], []), 64: (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']), 65: (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']), 66: (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']), 67: (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']), - 68: (['Butadien', 'p_{0,4}'], ['Butadien', 'p_{0,4}']), - 69: (['p_{0,1}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,4}']), - 70: (['p_{0,4}', 'p_{0,6}'], ['p_{0,4}', 'p_{0,6}']), - 71: (['p_{0,4}', 'p_{0,8}'], ['p_{0,4}', 'p_{0,8}']), - 72: (['p_{0,4}', 'p_{0,9}'], ['p_{0,4}', 'p_{0,9}']), - 73: (['p_{0,4}', 'p_{0,10}'], ['p_{0,4}', 'p_{0,10}']), - 74: (['p_{0,2}', 'p_{0,4}'], ['p_{0,2}', 'p_{0,4}']), - 75: (['p_{0,0}', 'p_{0,4}'], ['p_{0,0}', 'p_{0,4}']), - 76: (['p_{0,5}', 'p_{0,5}'], ['p_{0,5}', 'p_{0,5}']), 77: (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']), - 78: (['p_{0,2}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,5}']), 79: (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']), 80: (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']), - 81: (['Butadien', 'p_{0,5}'], ['Butadien', 'p_{0,5}']), - 82: (['p_{0,1}', 'p_{0,5}'], ['p_{0,1}', 'p_{0,5}']), 83: (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']), - 84: (['p_{0,5}', 'p_{0,6}'], ['p_{0,5}', 'p_{0,6}']), - 85: (['p_{0,5}', 'p_{0,8}'], ['p_{0,5}', 'p_{0,8}']), - 86: (['p_{0,5}', 'p_{0,9}'], ['p_{0,5}', 'p_{0,9}']), - 87: (['p_{0,5}', 'p_{0,10}'], ['p_{0,5}', 'p_{0,10}']), - 88: (['p_{0,0}', 'p_{0,5}'], ['p_{0,0}', 'p_{0,5}']), - 89: (['p_{0,6}', 'p_{0,6}'], ['p_{0,6}', 'p_{0,6}']), - 90: (['p_{0,6}', 'p_{0,8}'], ['p_{0,6}', 'p_{0,8}']), - 91: (['p_{0,6}', 'p_{0,9}'], ['p_{0,6}', 'p_{0,9}']), - 92: (['p_{0,6}', 'p_{0,10}'], ['p_{0,6}', 'p_{0,10}']), - 93: (['p_{0,2}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,6}']), - 94: (['p_{0,0}', 'p_{0,6}'], ['p_{0,0}', 'p_{0,6}']), - 95: (['Butadien', 'p_{0,6}'], ['Butadien', 'p_{0,6}']), 96: (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']), 97: (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']), - 98: (['p_{0,1}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,6}']), 99: (['p_{0,14}'], []), 100: (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']), 101: (['p_{0,15}'], []), 102: (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']), - 103: (['p_{0,8}', 'p_{0,8}'], ['p_{0,8}', 'p_{0,8}']), - 104: (['p_{0,8}', 'p_{0,9}'], ['p_{0,8}', 'p_{0,9}']), - 105: (['p_{0,8}', 'p_{0,10}'], ['p_{0,8}', 'p_{0,10}']), - 106: (['p_{0,2}', 'p_{0,8}'], ['p_{0,2}', 'p_{0,8}']), - 107: (['p_{0,0}', 'p_{0,8}'], ['p_{0,0}', 'p_{0,8}']), - 108: (['Butadien', 'p_{0,8}'], ['Butadien', 'p_{0,8}']), - 109: (['p_{0,1}', 'p_{0,8}'], ['p_{0,1}', 'p_{0,8}']), - 110: (['p_{0,9}', 'p_{0,9}'], ['p_{0,9}', 'p_{0,9}']), - 111: (['p_{0,9}', 'p_{0,10}'], ['p_{0,9}', 'p_{0,10}']), - 112: (['p_{0,2}', 'p_{0,9}'], ['p_{0,2}', 'p_{0,9}']), - 113: (['p_{0,0}', 'p_{0,9}'], ['p_{0,0}', 'p_{0,9}']), - 114: (['Butadien', 'p_{0,9}'], ['Butadien', 'p_{0,9}']), - 115: (['p_{0,1}', 'p_{0,9}'], ['p_{0,1}', 'p_{0,9}']), - 116: (['p_{0,10}', 'p_{0,10}'], ['p_{0,10}', 'p_{0,10}']), - 117: (['p_{0,2}', 'p_{0,10}'], ['p_{0,2}', 'p_{0,10}']), - 118: (['p_{0,0}', 'p_{0,10}'], ['p_{0,0}', 'p_{0,10}']), - 119: (['Butadien', 'p_{0,10}'], ['Butadien', 'p_{0,10}']), - 120: (['p_{0,1}', 'p_{0,10}'], ['p_{0,1}', 'p_{0,10}']), 121: (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']), 122: (['p_{0,16}'], []), 123: (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']), 124: (['p_{0,17}'], []), 125: (['Butadien', 'p_{0,7}'], ['p_{0,17}']), - 126: (['p_{0,11}'], ['p_{0,11}']), 127: (['p_{0,12}'], ['p_{0,5}']), - 128: (['p_{0,12}'], ['p_{0,12}']), - 129: (['p_{0,13}'], ['p_{0,13}']), 130: (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']), - 131: (['p_{0,14}'], ['p_{0,14}']), 132: (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']), - 133: (['p_{0,15}'], ['p_{0,15}']), - 134: (['p_{0,16}'], ['p_{0,16}']), 135: (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']), - 136: (['p_{0,12}', 'p_{0,12}'], ['p_{0,12}', 'p_{0,12}']), - 137: (['p_{0,12}', 'p_{0,13}'], ['p_{0,12}', 'p_{0,13}']), - 138: (['p_{0,12}', 'p_{0,14}'], ['p_{0,12}', 'p_{0,14}']), - 139: (['p_{0,12}', 'p_{0,15}'], ['p_{0,12}', 'p_{0,15}']), - 140: (['p_{0,12}', 'p_{0,16}'], ['p_{0,12}', 'p_{0,16}']), - 141: (['p_{0,8}', 'p_{0,12}'], ['p_{0,8}', 'p_{0,12}']), - 142: (['p_{0,9}', 'p_{0,12}'], ['p_{0,9}', 'p_{0,12}']), - 143: (['Butadien', 'p_{0,12}'], ['Butadien', 'p_{0,12}']), - 144: (['p_{0,10}', 'p_{0,12}'], ['p_{0,10}', 'p_{0,12}']), - 145: (['p_{0,0}', 'p_{0,12}'], ['p_{0,0}', 'p_{0,12}']), - 146: (['p_{0,1}', 'p_{0,12}'], ['p_{0,1}', 'p_{0,12}']), - 147: (['p_{0,2}', 'p_{0,12}'], ['p_{0,2}', 'p_{0,12}']), - 148: (['p_{0,3}', 'p_{0,12}'], ['p_{0,3}', 'p_{0,12}']), - 149: (['p_{0,4}', 'p_{0,12}'], ['p_{0,4}', 'p_{0,12}']), - 150: (['p_{0,5}', 'p_{0,12}'], ['p_{0,5}', 'p_{0,12}']), - 151: (['p_{0,6}', 'p_{0,12}'], ['p_{0,6}', 'p_{0,12}']), - 152: (['p_{0,13}', 'p_{0,13}'], ['p_{0,13}', 'p_{0,13}']), 153: (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']), - 154: (['Butadien', 'p_{0,13}'], ['Butadien', 'p_{0,13}']), 155: (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']), - 156: (['p_{0,1}', 'p_{0,13}'], ['p_{0,1}', 'p_{0,13}']), 157: (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']), 158: (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']), - 159: (['p_{0,4}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,13}']), - 160: (['p_{0,5}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,13}']), - 161: (['p_{0,6}', 'p_{0,13}'], ['p_{0,6}', 'p_{0,13}']), - 162: (['p_{0,13}', 'p_{0,14}'], ['p_{0,13}', 'p_{0,14}']), - 163: (['p_{0,13}', 'p_{0,15}'], ['p_{0,13}', 'p_{0,15}']), - 164: (['p_{0,13}', 'p_{0,16}'], ['p_{0,13}', 'p_{0,16}']), - 165: (['p_{0,8}', 'p_{0,13}'], ['p_{0,8}', 'p_{0,13}']), - 166: (['p_{0,9}', 'p_{0,13}'], ['p_{0,9}', 'p_{0,13}']), - 167: (['p_{0,10}', 'p_{0,13}'], ['p_{0,10}', 'p_{0,13}']), - 168: (['p_{0,0}', 'p_{0,13}'], ['p_{0,0}', 'p_{0,13}']), - 169: (['p_{0,2}', 'p_{0,13}'], ['p_{0,2}', 'p_{0,13}']), - 170: (['p_{0,3}', 'p_{0,13}'], ['p_{0,3}', 'p_{0,13}']), - 171: (['p_{0,14}', 'p_{0,14}'], ['p_{0,14}', 'p_{0,14}']), - 172: (['p_{0,14}', 'p_{0,15}'], ['p_{0,14}', 'p_{0,15}']), - 173: (['p_{0,14}', 'p_{0,16}'], ['p_{0,14}', 'p_{0,16}']), - 174: (['p_{0,8}', 'p_{0,14}'], ['p_{0,8}', 'p_{0,14}']), - 175: (['p_{0,9}', 'p_{0,14}'], ['p_{0,9}', 'p_{0,14}']), - 176: (['Butadien', 'p_{0,14}'], ['Butadien', 'p_{0,14}']), - 177: (['p_{0,10}', 'p_{0,14}'], ['p_{0,10}', 'p_{0,14}']), - 178: (['p_{0,0}', 'p_{0,14}'], ['p_{0,0}', 'p_{0,14}']), - 179: (['p_{0,1}', 'p_{0,14}'], ['p_{0,1}', 'p_{0,14}']), - 180: (['p_{0,2}', 'p_{0,14}'], ['p_{0,2}', 'p_{0,14}']), - 181: (['p_{0,3}', 'p_{0,14}'], ['p_{0,3}', 'p_{0,14}']), - 182: (['p_{0,4}', 'p_{0,14}'], ['p_{0,4}', 'p_{0,14}']), - 183: (['p_{0,5}', 'p_{0,14}'], ['p_{0,5}', 'p_{0,14}']), - 184: (['p_{0,6}', 'p_{0,14}'], ['p_{0,6}', 'p_{0,14}']), - 185: (['p_{0,15}', 'p_{0,15}'], ['p_{0,15}', 'p_{0,15}']), - 186: (['p_{0,15}', 'p_{0,16}'], ['p_{0,15}', 'p_{0,16}']), - 187: (['p_{0,8}', 'p_{0,15}'], ['p_{0,8}', 'p_{0,15}']), - 188: (['p_{0,9}', 'p_{0,15}'], ['p_{0,9}', 'p_{0,15}']), - 189: (['Butadien', 'p_{0,15}'], ['Butadien', 'p_{0,15}']), - 190: (['p_{0,10}', 'p_{0,15}'], ['p_{0,10}', 'p_{0,15}']), - 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}'] #Vergleich mit dem NMR von Ethylen und Hexatrien NMR1 = [0.32, 0.5, 0.87, 0.0, 0.11, 0.58, 0.06, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.09, 0.0, 0.0, 0.17, 0.0, 0.09] @@ -226,37 +73,53 @@ NMR2 = [0.33, 0.43, 0.6, 0.0, 0.13, 0.9, 0.07, 0.01, 0.0, 0.0, 0.01, 0.0, 0.0, 0 #Vergleich mit dem NMR von Ethylen und Benzol 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, 0.17, 0.0, 0.0, 0.0, 0.0, 0.0, 0.05] 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'] +NMRMAX = [max(n1,n2,n3) for n1,n2,n3 in zip(NMR1,NMR2,NMR3)] FIXED_FLOWS = { 213: 3, - 41: 1, + #2: 3, + #4: 1, + #23: 1, + #41: 1, + #42: 1, } -def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3, excluded_support=None): +def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3, excluded_support=None): model = Model(name) x = {e_id: model.addVar(vtype=GRB.INTEGER, lb = 0, name = f"x_{e_id}") for e_id in hyperedges} b = {e_id: model.addVar(vtype=GRB.BINARY, name = f"b_{e_id}") for e_id in hyperedges} + nmax = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmrmax") n1 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr1") n2 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr2") n3 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr3") - en1 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 2.0, name = "edgenmr1") - en2 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 2.0, name = "edgenmr2") - en3 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 2.0, name = "edgenmr3") + enmax = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "edgenmrmax") + en1 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "edgenmr1") + en2 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "edgenmr2") + en3 = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "edgenmr3") #Assigns every Molecule the likelihood compared to the three different reference spectra - for v, nmr1, nmr2, nmr3 in zip(vertices, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3): + for v, nmrmax, nmr1, nmr2, nmr3 in zip(vertices, nmrlikelihoodsmax, nmrlikelihoods1, nmrlikelihoods2, nmrlikelihoods3): + nmax[v] = nmrmax n1[v] = nmr1 n2[v] = nmr2 n3[v] = nmr3 #Assigns the edges a likelihood based on the products - for e, (_, heads) in hyperedges.items(): - en1[e] = quicksum(n1[head] for head in heads) - en2[e] = quicksum(n2[head] for head in heads) - en3[e] = quicksum(n3[head] for head in heads) + for e, (tails, heads) in hyperedges.items(): + if heads != [] and tails != []: + enmax[e] = quicksum(nmax[head] for head in heads)/len(heads) + en1[e] = quicksum(n1[head] for head in heads)/len(heads) + en2[e] = quicksum(n2[head] for head in heads)/len(heads) + en3[e] = quicksum(n3[head] for head in heads)/len(heads) + else: + enmax[e] = 0.0 + en1[e] = 0.0 + en2[e] = 0.0 + en3[e] = 0.0 - print(en1[203]) + print(enmax[123]) + print(enmax[42]) vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) @@ -281,22 +144,39 @@ def build_model(name, hyperedges, vertices, nmrlikelihoods1, nmrlikelihoods2, nm #Multiplizier den node Wert mit infow + outflow model.ModelSense = GRB.MAXIMIZE - #Multiply node value with infow or outflow model.setObjectiveN( - quicksum((en1[e_id] + en2[e_id] + en3[e_id]) * x[e_id] for e_id, (_, _) in hyperedges.items()), + quicksum(enmax[e_id] * x[e_id] for e_id, (_, _) in hyperedges.items()), index = 0, priority = 2, name = "maximize_nmr_similarity", ) model.setObjectiveN( - quicksum(-1 * x[e_id] for e_id in hyperedges), - index=3, - priority=1, + quicksum(x[e_id] for e_id in hyperedges), + index=1, + priority= - 1, name="minimize_used_hyperedges", ) + #Excluding creation and destruction only three reactions for three nmr + model.addConstr(quicksum(b[e_id] for e_id, (heads, tails) in hyperedges.items() if tails != [] and heads != []) == 3) + #Restrict number of used edges to prevent using all available + #model.addConstr(quicksum(x[e_id] for e_id in hyperedges) <= 10) + + #2 Butadien create first different molecule: + model.addConstr(b[4] + b[7] == 1) + + #Every item created has to be consumed: + + + #No cyclic reaction pairs: + for e_id1, (heads1, tails1) in hyperedges.items(): + for e_id2, (heads2, tails2) in hyperedges.items(): + if (heads1, tails1) == (tails2, heads2): + #print(e_id1, e_id2) + model.addConstr((b[e_id1] + b[e_id2]) <= 1) + return model, x, b @@ -317,7 +197,7 @@ def print_solution(title, flow_solution, binary_solution, hyperedges): print(f"Number of used hyperedges: {len(binary_solution)}") def main(): - model, x, b = build_model("HypergraphFlow", HYPERGRAPH, VERTICES, NMR1, NMR2, NMR3) + model, x, b = build_model("HypergraphFlow", HYPERGRAPH, VERTICES, NMRMAX, NMR1, NMR2, NMR3) model.optimize() if model.status != GRB.Status.OPTIMAL: print("No optimal solution found for the first model.") @@ -326,16 +206,16 @@ def main(): optimal_binary_solution = positive_entries(b) print_solution("Optimal Solution", optimal_solution, optimal_binary_solution, HYPERGRAPH) - """ excluded_support = list(optimal_binary_solution.keys()) - second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPEREDGES, excluded_support=excluded_support,) + excluded_support = list(optimal_binary_solution.keys()) + second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPERGRAPH, VERTICES, NMRMAX, NMR1, NMR2, NMR3, excluded_support=excluded_support,) second_model.optimize() if second_model.status == GRB.Status.OPTIMAL: second_solution = positive_entries(x2) second_binary_solution = positive_entries(b2) - print_solution("Second Best Solution", second_solution, second_binary_solution, HYPEREDGES, VERTICES) + print_solution("Second Best Solution", second_solution, second_binary_solution, HYPERGRAPH) else: print("No optimal solution found for the second best model.") - """ + if __name__ == "__main__": main() \ No newline at end of file