Dateien nach "mod/butadien" hochladen

mod/butadien/butadienCycleExclusion.py

@@ -1,4 +1,4 @@
-#config.ilp.solver="CPLEX"
+config.ilp.solver="CPLEX"
 #import mod
 #from mod import *
 import networkx as nx
@@ -6,6 +6,22 @@ import networkx as nx
 # import Graph class from graph.py
 from graph import GraphObj
 
+#ethylen = Graph.fromGMLString(
+"""graph [
+     node [ id 0 label "H" ]
+     node [ id 1 label "H" ]
+     node [ id 2 label "C" ]
+     node [ id 3 label "C" ]
+     node [ id 4 label "H" ]
+     node [ id 5 label "H" ]                                                              
+     edge [ source 0 target 2 label "-" ]
+     edge [ source 1 target 2 label "-" ]
+     edge [ source 2 target 3 label "=" ]
+     edge [ source 3 target 4 label "-" ]
+     edge [ source 3 target 5 label "-" ]                                                      
+]"""
+#, name="Ethylen")
+
 butadien = Graph.fromGMLString(
 """graph [
      node [ id 0 label "C" ]
@@ -30,6 +46,37 @@ butadien = Graph.fromGMLString(
 ]"""
 , name="Butadien")
 
+#benzene = Graph.fromSMILES('c1=cc=cc=c1') 
+
+#benzene = Graph.fromGMLString(
+"""graph [
+     node [ id 0 label "C" ]
+     node [ id 1 label "H" ]
+     node [ id 2 label "C" ]
+     node [ id 3 label "H" ]
+     node [ id 4 label "C" ]
+     node [ id 5 label "H" ]
+     node [ id 6 label "C" ]
+     node [ id 7 label "H" ]
+     node [ id 8 label "C" ]
+     node [ id 9 label "H" ]    
+     node [ id 10 label "C" ]
+     node [ id 11 label "H" ]  
+     edge [ source 0 target 1 label "-" ]                                                          
+     edge [ source 0 target 2 label "=" ]
+     edge [ source 2 target 3 label "-" ]
+     edge [ source 2 target 4 label "-" ]
+     edge [ source 4 target 5 label "-" ]
+     edge [ source 4 target 6 label "=" ]
+     edge [ source 6 target 7 label "-" ]
+     edge [ source 6 target 8 label "-" ]
+     edge [ source 8 target 9 label "-" ]
+     edge [ source 8 target 10 label "=" ]
+     edge [ source 10 target 11 label "-" ]  
+     edge [ source 10 target 0 label "-" ]                                                       
+]"""
+#, name="Benzene")
+
 
 #pentadien = Graph.fromGMLString(
 """graph 
@@ -113,10 +160,16 @@ dielsalder = Rule.fromGMLString(
 def cyclesizes(g):
   nxGraph = GraphObj(g).nx_graph
 
-  #Chein restrictions: (No steric reason)
-  paths = sorted(list(nx.all_simple_paths(nxGraph)))
-  if max(paths > 12):
-    return True
+  #Restriction to E/Z? Benzen can't be created or consumed by the reaction due to steric difficulties
+
+  #Chain restrictions: (No steric reason)
+  for nodestart in nxGraph.nodes:
+    for nodeend in nxGraph.nodes:
+      if nodeend != nodestart:
+        paths = sorted(list(nx.all_shortest_paths(nxGraph, nodestart, nodeend)))
+        for path in paths:
+          if len(path) > 10: #First node included in length
+            return True
   
   #Cycle restrictions:
   cycles = sorted(list(nx.chordless_cycles(nxGraph)))
@@ -137,7 +190,7 @@ def cyclesizes(g):
       if cycle != cycleref and len(list(set(cycle) & set(cycleref))) >= 3:
         return True
   #Only cordless cycles of length 5,6 and 7 are acceptable
-  if min(cycle_lengths) >= 5 and max(cycle_lengths) <=7:
+  if min(cycle_lengths) >= 6 and max(cycle_lengths) <=6:
     return False
   return True
 
@@ -154,9 +207,6 @@ def doubledoublebond(g):
 
 
 def restriction(dg):
-   #Only rings 5 to 7
-   #No neighbouring double bonds. Is this already in MOD? Can this even happen?
-   #No Carbon in 3 rings? Better 4?
    for a in dg.right:
       if a.vLabelCount("C") > 10:
          return False
@@ -176,7 +226,8 @@ postSection("Loaded Rules")
 for a in inputRules:
   a.print()
 
-
+ethylen = Graph.fromSMILES('C=C')
+goal = Graph.fromSMILES('C1C=CC=CC=1')
 dg = DG(graphDatabase=inputGraphs)
 dg.build().execute(
   addSubset(inputGraphs)
@@ -185,18 +236,26 @@ dg.build().execute(
   ](
     repeat(revive(inputRules)) #Revive not necessary
   )
-
 )
+
+
+print([str(a.graph.name) for a in dg.vertices])
+print([str(a.graph.smiles) for a in dg.vertices])
 dg.print()
 postSection("Product Graphs")
 for a in dg.vertices:
   a.graph.print()
+flow = Flow(dg)
+flow.addSource(butadien)
 
-#flow = Flow(dg)
-#flow.addSource(butadien)
-#flow.findSolutions()
-#flow.solutions.list()
-#flow.solutions.print(flowPrinter)
+flow.addSink(ethylen)
+flow.addSink(goal)
+flow.addConstraint(inFlow[butadien] >= 2)
+#flow.addConstraint(outFlow[ethylen] == 1)
+flow.addConstraint(outFlow[goal] == 1)
+flow.findSolutions(maxNumSolutions=3)
+flow.solutions.list()
+flow.solutions.print(flowPrinter)
 
 
 sys.exit(0)