diff --git a/ILP/butadien/butadiensynthesis.py b/ILP/butadien/butadiensynthesis.py index a0a1c44..85ee175 100644 --- a/ILP/butadien/butadiensynthesis.py +++ b/ILP/butadien/butadiensynthesis.py @@ -89,9 +89,9 @@ HYPERGRAPH3 = { FIXED_FLOWS = { - #213: 3, + 213: 3, #2: 3, - #4: 1, + 4: 1, #23: 1, #41: 1, #42: 1, @@ -102,7 +102,9 @@ def build_model(name, hyperedges, elmax, el1, el2, el3, excluded_support=None): 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} - + n1 = {e_id: model.addVar(vtype=GRB.BINARY, name = f"n1_{e_id}") for e_id in hyperedges} + n2 = {e_id: model.addVar(vtype=GRB.BINARY, name = f"n2_{e_id}") for e_id in hyperedges} + n3 = {e_id: model.addVar(vtype=GRB.BINARY, name = f"n3_{e_id}") for e_id in hyperedges} vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) @@ -129,47 +131,38 @@ def build_model(name, hyperedges, elmax, el1, el2, el3, excluded_support=None): 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}") + #Only if an edge has flow, can it contribute to the likelihood + model.addConstr(b[e_id] >= n1[e_id], name = f"only_used_contribute_to_nmr1_{e_id}") + model.addConstr(b[e_id] >= n2[e_id], name = f"only_used_contribute_to_nmr2_{e_id}") + model.addConstr(b[e_id] >= n3[e_id], name = f"only_used_contribute_to_nmr3_{e_id}") + #One reaction can only contribute once + model.addConstr(n1[e_id] + n2[e_id] + n3[e_id] <= 1) + + #Only one edge per nmr can contribute + model.addConstr(quicksum(n1[e_id] for e_id in hyperedges) == 1) + model.addConstr(quicksum(n2[e_id] for e_id in hyperedges) == 1) + model.addConstr(quicksum(n3[e_id] for e_id in hyperedges) == 1) 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 edgelikelihood with the edge use boolean - #Adapt to have - ''' - model.setObjectiveN( - quicksum(elmax[e_id] * b[e_id] for e_id in hyperedges), - index = 0, - priority = 2, - name = "maximize_nmr_similarity", - ) - #Minimize the overall flow - model.setObjectiveN( - quicksum(-1 * x[e_id] for e_id in hyperedges), - index=1, - priority= 1, - name="minimize_used_hyperedges", - ) - ''' + model.setObjective(quicksum(1000 * (el1[e_id] * n1[e_id] + el2[e_id] * n2[e_id] + el3[e_id] * n3[e_id]) - (1 / elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE) + #model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] - (1 - elmax[e_id]) * x[e_id] for e_id in hyperedges),GRB.MAXIMIZE) - model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] - (1 / elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE) + #model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] - (1 / elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE) #model.setObjective(quicksum(1000 * elmax[e_id] * b[e_id] + np.log(elmax[e_id]) * x[e_id] for e_id in hyperedges if elmax[e_id] != 0),GRB.MAXIMIZE) #Excluding creation and destruction only three reactions for three nmr #model.addConstr(quicksum(b[e_id] for e_id, (tails, heads) 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) <= 16) #2 Butadien create first different molecule and it has to be created first: startmolecule = ["Butadien"] #Including it or not changes first and second solution (sometimes flipped) - model.addConstr(quicksum(b[e_id] for e_id, (tails, _) in hyperedges.items() if list(set(tails)) == startmolecule) == 1) + #model.addConstr(quicksum(b[e_id] for e_id, (tails, _) in hyperedges.items() if list(set(tails)) == startmolecule) == 1) #model.addConstr(b[4] + b[7] == 1) model.addConstr(quicksum(b[e_id] for e_id, (tails, heads) in hyperedges.items() if tails == [] and heads == startmolecule)== 1)