Dateien nach "mod/butadien" hochladen

mod/butadien/butadien.py

@@ -1,6 +1,7 @@
 config.ilp.solver="CPLEX"
 
-butadien = Graph.fromGMLString("""graph [
+butadien = Graph.fromGMLString(
+"""graph [
      node [ id 0 label "C" ]
      node [ id 1 label "C" ]
      node [ id 2 label "C" ]
@@ -20,7 +21,26 @@ butadien = Graph.fromGMLString("""graph [
      edge [ source 2 target 7 label "-" ]
      edge [ source 3 target 8 label "-" ]
      edge [ source 3 target 9 label "-" ]                                                        
-]""", name="Butadien")
+]"""
+, name="Butadien")
+
+#allene = 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 "C" ]
+     node [ id 5 label "H" ] 
+     node [ id 6 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 4 target 5 label "-" ]
+     edge [ source 4 target 6 label "-" ]                                                       
+]"""
+#, name="Allene")
 
 #pentadien = Graph.fromGMLString(
 """graph 
@@ -36,8 +56,8 @@ butadien = Graph.fromGMLString("""graph [
      node [ id 8 label "H" ]
      node [ id 9 label "C" ]     
      node [ id 10 label "H" ]    
-	   node [ id 11 label "H" ] 
+     node [ id 11 label "H" ] 
-	   node [ id 12 label "H" ]       
+     node [ id 12 label "H" ]       
      edge [ source 0 target 1 label "=" ]
      edge [ source 1 target 2 label "-" ]
      edge [ source 2 target 3 label "=" ]
@@ -47,9 +67,9 @@ butadien = Graph.fromGMLString("""graph [
      edge [ source 2 target 7 label "-" ]
      edge [ source 3 target 8 label "-" ]
      edge [ source 3 target 9 label "-" ]     
-	 edge [ source 9 target 10 label "-" ]    
+   edge [ source 9 target 10 label "-" ]    
-	 edge [ source 9 target 11 label "-" ] 
+   edge [ source 9 target 11 label "-" ] 
-	 edge [ source 9 target 12 label "-" ]                                                  
+   edge [ source 9 target 12 label "-" ]                                                  
 ]
 """
 #, name="Pentadien")
@@ -77,9 +97,9 @@ dielsalder = Rule.fromGMLString(
 """rule [
    left [
      edge [ source 1 target 2 label "=" ]
-	 edge [ source 2 target 3 label "-" ]
+   edge [ source 2 target 3 label "-" ]
      edge [ source 3 target 4 label "=" ]
-	 edge [ source 5 target 6 label "=" ]
+   edge [ source 5 target 6 label "=" ]
    
    ]
    context [
@@ -87,44 +107,84 @@ dielsalder = Rule.fromGMLString(
      node [ id 2 label "C"]
      node [ id 3 label "C"]
      node [ id 4 label "C"]
-	 node [ id 5 label "C"]
+   node [ id 5 label "C"]
-	 node [ id 6 label "C"]
+   node [ id 6 label "C"]
    ]
    right [
      edge [ source 1 target 2 label "-" ]
-	 edge [ source 2 target 3 label "=" ]
+   edge [ source 2 target 3 label "=" ]
      edge [ source 3 target 4 label "-" ]
-	 edge [ source 4 target 5 label "-" ]
+   edge [ source 4 target 5 label "-" ]
-	 edge [ source 5 target 6 label "-" ] 
+   edge [ source 5 target 6 label "-" ] 
-	 edge [ source 6 target 1 label "-" ]                      
+   edge [ source 6 target 1 label "-" ]                      
    ]
 ]"""
 )
 
+#MCB? horton vs DePina, einfach Depth first ob nach vier cyclus
+def cyclesizes(g):
+  cycles = []
+  for edge, vertice in g.edges, g.vertices:
+    print(dir(edge))
+  #Find all cycles and list their sizes
+  #Only for C
+  #Chordless, elemenatary
+  #Is there a inbuild way to ignore all H?
+  #
+  if min(cycles) < 5 or max(cycles) > 7:
+    return True
+  return False
+
+#Disallows Allenes (Two Doublebonds on same carbon)
+def doubledoublebond(g):
+  for vertice in g.vertices:
+    if (vertice.stringLabel == "C" and vertice.degree == 2): # and vertice.edges.label == ["=", "="] 
+      for edge in vertice.incidentEdges:
+        print(type(edge.bondType)) 
+      bonds = [type(edge.bondType) for edge in vertice.incidentEdges]
+      if (bonds[0] == bonds[1] and len(bonds) == 2):
+        return True
+  return False
+
+
+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") > 6:
+         return False
+      if doubledoublebond(a):
+        return False
+      #if cyclesizes(a):
+         #return False
+   return True
+
 flowPrinter = FlowPrinter()
 flowPrinter.printUnfiltered = False
 
 postSection("Loaded Graphs")
 for a in inputGraphs:
-	a.print()
+  a.print()
 postSection("Loaded Rules")
 for a in inputRules:
-	a.print()
+  a.print()
+
 
 dg = DG(graphDatabase=inputGraphs)
 dg.build().execute(
-	addSubset(inputGraphs)
+  addSubset(inputGraphs)
-	>> rightPredicate[
+  >> rightPredicate[
-		lambda d: all(g.vLabelCount("C") <= 10 for g in d.right)
+    restriction
-	](
+  ](
-		repeat(revive(inputRules)) #Revive not necessary
+    repeat(revive(inputRules)) #Revive not necessary
-	)
+  )
 
 )
 dg.print()
 postSection("Product Graphs")
 for a in dg.vertices:
-	a.graph.print()
+  a.graph.print()
 
 #flow = Flow(dg)
 #flow.addSource(butadien)
@@ -137,16 +197,16 @@ sys.exit(0)
 
 rc = rcEvaluator(inputRules)
 for dRef in dg.derivations:
-	der = dRef.derivation
+  der = dRef.derivation
-	educt = rcId(der.left[0])
+  educt = rcId(der.left[0])
-	for i in range(1, len(der.left)):
+  for i in range(1, len(der.left)):
-		educt = educt *rcParallel* rcId(der.left[i])
+    educt = educt *rcParallel* rcId(der.left[i])
-	product = rcId(der.right[0])
+  product = rcId(der.right[0])
-	for i in range(1, len(der.right)):
+  for i in range(1, len(der.right)):
-		product = product *rcParallel* rcId(der.right[i])
+    product = product *rcParallel* rcId(der.right[i])
-	rcExp = educt *rcSuper(allowPartial=False)* der.rule *rcSuper(allowPartial=False)* product
+  rcExp = educt *rcSuper(allowPartial=False)* der.rule *rcSuper(allowPartial=False)* product
-	res = rc.eval(rcExp)
+  res = rc.eval(rcExp)
-	dRef.print()
+  dRef.print()
-	for a in res:
+  for a in res:
-		a.print()
+    a.print()
-		a.printGML()
+    a.printGML()