Dateien nach "ILP/Vanilla" hochladen

ILP/Vanilla/vanillasynthesis.py

@@ -19,7 +19,6 @@ HYPERGRAPH = {
     14: (['34Dihydroxybenzaldehyd'], []),
 }
 
-
 FIXED_FLOWS = {
     #1: 1,
     #14: 1,
@@ -31,8 +30,6 @@ def build_model(name, hyperedges, vertices, ele, el1, el2, 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}
     
-
-
     vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
 
     for v in vertices:
@@ -58,10 +55,8 @@ def build_model(name, hyperedges, vertices, ele, el1, el2, excluded_support=None
 
     model.setObjective(quicksum(1000 * ele[e_id] * b[e_id] - x[e_id] for e_id in hyperedges),GRB.MAXIMIZE)
 
-
     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}
 
@@ -79,12 +74,6 @@ def print_solution(title, flow_solution, binary_solution, hyperedges):
     print(f"Number of used hyperedges: {len(binary_solution)}")
 
 def main():
-    #Similyrity of Nodes NMR to Measured NMR
-    #Can how to add Values along a Path?
-    #Can you count position on path?
-    #Can you save spectra values to add hypergraphposition to spectrainformation?
-    #Compositespectra vs oredered set of spectra
-
     VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd',  '34Dihydroxybenzaldehyd']
 
     #Results for comparison with p-Coumaricacid bei shift von 2.5
@@ -112,8 +101,6 @@ def main():
     for vertice, likelihood in zip(VERTICES, NMRE):
         VERTICEE[vertice] = likelihood
     
-
-
     #Kantenwahrscheinlichkeiten für NMR1:
     EDGE1 = {}
     #Kantenwahrscheinlichkeiten für NMR2: