diff --git a/ILP/butadien/butadiensynthesis.py b/ILP/butadien/butadiensynthesis.py new file mode 100644 index 0000000..e018ece --- /dev/null +++ b/ILP/butadien/butadiensynthesis.py @@ -0,0 +1,281 @@ +import gurobipy as gp +from gurobipy import GRB, Model, quicksum + +HYPEREDGES = { + 4: (['Butadien', 'Butadien'], []), + 5: (['Butadien', 'Butadien'], ['Butadien', 'Butadien']), + 7: (['Butadien', 'Butadien'], []), + 9: (['p_{0,0}', 'p_{0,0}'], []), + 10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']), + 11: (['p_{0,0}', 'p_{0,1}'], []), + 13: (['p_{0,0}', 'p_{0,2}'], []), + 14: (['p_{0,0}', 'p_{0,2}'], []), + 15: (['Butadien', 'p_{0,0}'], ['Butadien']), + 16: (['p_{0,1}', 'p_{0,1}'], []), + 18: (['p_{0,1}', 'p_{0,1}'], ['Butadien']), + 20: (['p_{0,1}', 'p_{0,2}'], ['Butadien']), + 21: (['Butadien', 'p_{0,1}'], ['Butadien']), + 22: (['p_{0,1}', 'p_{0,2}'], []), + 23: (['Butadien', 'p_{0,1}'], []), + 24: (['p_{0,2}', 'p_{0,2}'], []), + 25: (['Butadien', 'p_{0,2}'], ['Butadien']), + 26: (['Butadien', 'p_{0,2}'], []), + 28: (['p_{0,0}', 'p_{0,1}'], []), + 30: (['Butadien', 'p_{0,0}'], []), + 32: (['Butadien', 'p_{0,1}'], []), + 33: (['Butadien', 'p_{0,1}'], []), + 35: (['Butadien', 'p_{0,1}'], []), + 37: (['Butadien', 'p_{0,1}'], []), + 38: (['p_{0,3}'], []), + 42: (['p_{0,4}'], []), + 50: (['p_{0,3}', 'p_{0,3}'], []), + 51: (['p_{0,3}', 'p_{0,4}'], []), + 52: (['p_{0,3}', 'p_{0,5}'], []), + 53: (['p_{0,3}', 'p_{0,6}'], []), + 54: (['p_{0,3}', 'p_{0,8}'], []), + 55: (['p_{0,3}', 'p_{0,9}'], []), + 56: (['p_{0,3}', 'p_{0,10}'], []), + 57: (['p_{0,2}', 'p_{0,3}'], []), + 58: (['p_{0,0}', 'p_{0,3}'], []), + 59: (['Butadien', 'p_{0,3}'], ['Butadien']), + 60: (['p_{0,1}', 'p_{0,3}'], []), + 61: (['p_{0,4}', 'p_{0,4}'], []), + 62: (['p_{0,4}', 'p_{0,5}'], []), + 64: (['p_{0,4}', 'p_{0,6}'], []), + 65: (['p_{0,2}', 'p_{0,4}'], []), + 66: (['p_{0,0}', 'p_{0,4}'], ['Butadien']), + 67: (['Butadien', 'p_{0,4}'], []), + 68: (['Butadien', 'p_{0,4}'], ['Butadien']), + 69: (['p_{0,1}', 'p_{0,4}'], []), + 70: (['p_{0,4}', 'p_{0,6}'], []), + 71: (['p_{0,4}', 'p_{0,8}'], []), + 72: (['p_{0,4}', 'p_{0,9}'], []), + 73: (['p_{0,4}', 'p_{0,10}'], []), + 74: (['p_{0,2}', 'p_{0,4}'], []), + 75: (['p_{0,0}', 'p_{0,4}'], []), + 76: (['p_{0,5}', 'p_{0,5}'], []), + 77: (['p_{0,5}', 'p_{0,6}'], []), + 78: (['p_{0,2}', 'p_{0,5}'], []), + 79: (['p_{0,0}', 'p_{0,5}'], ['Butadien']), + 80: (['Butadien', 'p_{0,5}'], []), + 81: (['Butadien', 'p_{0,5}'], ['Butadien']), + 82: (['p_{0,1}', 'p_{0,5}'], []), + 83: (['p_{0,1}', 'p_{0,5}'], []), + 84: (['p_{0,5}', 'p_{0,6}'], []), + 85: (['p_{0,5}', 'p_{0,8}'], []), + 86: (['p_{0,5}', 'p_{0,9}'], []), + 87: (['p_{0,5}', 'p_{0,10}'], []), + 88: (['p_{0,0}', 'p_{0,5}'], []), + 89: (['p_{0,6}', 'p_{0,6}'], []), + 90: (['p_{0,6}', 'p_{0,8}'], []), + 91: (['p_{0,6}', 'p_{0,9}'], []), + 92: (['p_{0,6}', 'p_{0,10}'], []), + 93: (['p_{0,2}', 'p_{0,6}'], []), + 94: (['p_{0,0}', 'p_{0,6}'], []), + 95: (['Butadien', 'p_{0,6}'], ['Butadien']), + 96: (['Butadien', 'p_{0,6}'], []), + 97: (['p_{0,1}', 'p_{0,6}'], ['Butadien']), + 98: (['p_{0,1}', 'p_{0,6}'], []), + 100: (['p_{0,0}', 'p_{0,6}'], []), + 102: (['p_{0,0}', 'p_{0,7}'], []), + 103: (['p_{0,8}', 'p_{0,8}'], []), + 104: (['p_{0,8}', 'p_{0,9}'], []), + 105: (['p_{0,8}', 'p_{0,10}'], []), + 106: (['p_{0,2}', 'p_{0,8}'], []), + 107: (['p_{0,0}', 'p_{0,8}'], []), + 108: (['Butadien', 'p_{0,8}'], ['Butadien']), + 109: (['p_{0,1}', 'p_{0,8}'], []), + 110: (['p_{0,9}', 'p_{0,9}'], []), + 111: (['p_{0,9}', 'p_{0,10}'], []), + 112: (['p_{0,2}', 'p_{0,9}'], []), + 113: (['p_{0,0}', 'p_{0,9}'], []), + 114: (['Butadien', 'p_{0,9}'], ['Butadien']), + 115: (['p_{0,1}', 'p_{0,9}'], []), + 116: (['p_{0,10}', 'p_{0,10}'], []), + 117: (['p_{0,2}', 'p_{0,10}'], []), + 118: (['p_{0,0}', 'p_{0,10}'], []), + 119: (['Butadien', 'p_{0,10}'], ['Butadien']), + 120: (['p_{0,1}', 'p_{0,10}'], []), + 121: (['p_{0,0}', 'p_{0,4}'], []), + 123: (['p_{0,0}', 'p_{0,4}'], []), + 125: (['Butadien', 'p_{0,7}'], []), + 130: (['p_{0,14}'], []), + 132: (['p_{0,15}'], []), + 135: (['p_{0,0}', 'p_{0,11}'], []), + 136: (['p_{0,12}', 'p_{0,12}'], []), + 137: (['p_{0,12}', 'p_{0,13}'], []), + 138: (['p_{0,12}', 'p_{0,14}'], []), + 139: (['p_{0,12}', 'p_{0,15}'], []), + 140: (['p_{0,12}', 'p_{0,16}'], []), + 141: (['p_{0,8}', 'p_{0,12}'], []), + 142: (['p_{0,9}', 'p_{0,12}'], []), + 143: (['Butadien', 'p_{0,12}'], ['Butadien']), + 144: (['p_{0,10}', 'p_{0,12}'], []), + 145: (['p_{0,0}', 'p_{0,12}'], []), + 146: (['p_{0,1}', 'p_{0,12}'], []), + 147: (['p_{0,2}', 'p_{0,12}'], []), + 148: (['p_{0,3}', 'p_{0,12}'], []), + 149: (['p_{0,4}', 'p_{0,12}'], []), + 150: (['p_{0,5}', 'p_{0,12}'], []), + 151: (['p_{0,6}', 'p_{0,12}'], []), + 152: (['p_{0,13}', 'p_{0,13}'], []), + 153: (['Butadien', 'p_{0,13}'], []), + 154: (['Butadien', 'p_{0,13}'], ['Butadien']), + 155: (['p_{0,0}', 'p_{0,13}'], ['Butadien']), + 156: (['p_{0,1}', 'p_{0,13}'], []), + 157: (['p_{0,1}', 'p_{0,13}'], []), + 158: (['p_{0,2}', 'p_{0,13}'], []), + 159: (['p_{0,4}', 'p_{0,13}'], []), + 160: (['p_{0,5}', 'p_{0,13}'], []), + 161: (['p_{0,6}', 'p_{0,13}'], []), + 162: (['p_{0,13}', 'p_{0,14}'], []), + 163: (['p_{0,13}', 'p_{0,15}'], []), + 164: (['p_{0,13}', 'p_{0,16}'], []), + 165: (['p_{0,8}', 'p_{0,13}'], []), + 166: (['p_{0,9}', 'p_{0,13}'], []), + 167: (['p_{0,10}', 'p_{0,13}'], []), + 168: (['p_{0,0}', 'p_{0,13}'], []), + 169: (['p_{0,2}', 'p_{0,13}'], []), + 170: (['p_{0,3}', 'p_{0,13}'], []), + 171: (['p_{0,14}', 'p_{0,14}'], []), + 172: (['p_{0,14}', 'p_{0,15}'], []), + 173: (['p_{0,14}', 'p_{0,16}'], []), + 174: (['p_{0,8}', 'p_{0,14}'], []), + 175: (['p_{0,9}', 'p_{0,14}'], []), + 176: (['Butadien', 'p_{0,14}'], ['Butadien']), + 177: (['p_{0,10}', 'p_{0,14}'], []), + 178: (['p_{0,0}', 'p_{0,14}'], []), + 179: (['p_{0,1}', 'p_{0,14}'], []), + 180: (['p_{0,2}', 'p_{0,14}'], []), + 181: (['p_{0,3}', 'p_{0,14}'], []), + 182: (['p_{0,4}', 'p_{0,14}'], []), + 183: (['p_{0,5}', 'p_{0,14}'], []), + 184: (['p_{0,6}', 'p_{0,14}'], []), + 185: (['p_{0,15}', 'p_{0,15}'], []), + 186: (['p_{0,15}', 'p_{0,16}'], []), + 187: (['p_{0,8}', 'p_{0,15}'], []), + 188: (['p_{0,9}', 'p_{0,15}'], []), + 189: (['Butadien', 'p_{0,15}'], ['Butadien']), + 190: (['p_{0,10}', 'p_{0,15}'], []), + 191: (['p_{0,0}', 'p_{0,15}'], []), + 192: (['p_{0,1}', 'p_{0,15}'], []), + 193: (['p_{0,2}', 'p_{0,15}'], []), + 194: (['p_{0,3}', 'p_{0,15}'], []), + 195: (['p_{0,4}', 'p_{0,15}'], []), + 196: (['p_{0,5}', 'p_{0,15}'], []), + 197: (['p_{0,6}', 'p_{0,15}'], []), + 198: (['p_{0,16}', 'p_{0,16}'], []), + 199: (['p_{0,8}', 'p_{0,16}'], []), + 200: (['p_{0,9}', 'p_{0,16}'], []), + 201: (['Butadien', 'p_{0,16}'], ['Butadien']), + 202: (['p_{0,10}', 'p_{0,16}'], []), + 203: (['p_{0,0}', 'p_{0,16}'], []), + 204: (['p_{0,1}', 'p_{0,16}'], []), + 205: (['p_{0,2}', 'p_{0,16}'], []), + 206: (['p_{0,3}', 'p_{0,16}'], []), + 207: (['p_{0,4}', 'p_{0,16}'], []), + 208: (['p_{0,5}', 'p_{0,16}'], []), + 209: (['p_{0,6}', 'p_{0,16}'], []), + 211: (['Butadien', 'p_{0,11}'], []), +} + +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}'] + +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 = { + #1: 1, +} + +def build_model(name, hyperedges, vertices, nmrlikelihoods, 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} + n = model.addVars(vertices, vtype=GRB.CONTINUOUS, lb = 0.0, ub = 1.0, name = "nmr") + + + for v, nmr in zip(vertices, nmrlikelihoods): + n[v] = nmr + + vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) + + for v in vertices: + inflow = quicksum(x[e_id] for e_id, (_, heads) in hyperedges.items() if v in heads) + outflow = quicksum(x[e_id] for e_id, (tails, _) in hyperedges.items() if v in tails) + model.addConstr(inflow == outflow, name = f"flow_conservation_{v}") + + for e_id, value in FIXED_FLOWS.items(): + model.addConstr(x[e_id] == value, name = f"fixed_flow_{e_id}") + + for e_id in hyperedges: + model.addGenConstrIndicator(b[e_id], 0, x[e_id] == 0, name = f"unused_implies_zero_{e_id}") + model.addConstr(x[e_id] >= b[e_id], name = f"used_implies_positive_flow_{e_id}") + + reaction_path = {} + + + if excluded_support: + model.addConstr(quicksum(b[e_id] for e_id in excluded_support) <= len(excluded_support) - 1, name = "different_hyperedges",) + + #Multiplizier den node Wert mit infow + outflow + model.ModelSense = GRB.MAXIMIZE + + + #Multiply node value with infow or outflow + model.setObjectiveN( + quicksum(n[t_id[0]] * x[e_id] for e_id, (_, t_id) in hyperedges.items() if t_id != []), + index = 0, + priority = 2, + name = "maximize_nmr_similarity", + ) + + model.setObjectiveN( + quicksum(-1 * x[e_id] for e_id in hyperedges), + index=1, + priority=1, + name="minimize_used_hyperedges", + ) + + return model, x, b + + +def positive_entries(variable_dict, threshold = 0.5): + return {e_id: var.X for e_id, var in variable_dict.items() if var.X > threshold} + +def print_solution(title, flow_solution, binary_solution, hyperedges): + print(f"\n{title}:") + for e_id in sorted(flow_solution): + flow = flow_solution[e_id] + tails, heads = hyperedges[e_id] + print(f"Hyperedge {e_id}: Flow = {flow}, Tails = {tails}, Heads = {heads}") + print("\nBinary Variables:") + for e_id in sorted(binary_solution): + print(f"Binary Variable b_{e_id} = {binary_solution[e_id]}") + + print(f"\nTotal flow: {sum(flow_solution.values())}") + print(f"Number of used hyperedges: {len(binary_solution)}") + +def main(): + model, x, b = build_model("HypergraphFlow", HYPEREDGES, VERTICES, NMRLIKELYHOODS) + model.optimize() + if model.status != GRB.Status.OPTIMAL: + print("No optimal solution found for the first model.") + return + optimal_solution = positive_entries(x) + optimal_binary_solution = positive_entries(b) + print_solution("Optimal Solution", optimal_solution, optimal_binary_solution, HYPEREDGES) + + """ excluded_support = list(optimal_binary_solution.keys()) + second_model, x2, b2 = build_model("SecondBestHypergraphFlow", HYPEREDGES, 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) + else: + print("No optimal solution found for the second best model.") + """ +if __name__ == "__main__": + main() \ No newline at end of file