diff --git a/mod/butadien/butadien.py b/mod/butadien/butadien.py new file mode 100644 index 0000000..1b8b6c2 --- /dev/null +++ b/mod/butadien/butadien.py @@ -0,0 +1,120 @@ +config.ilp.solver="CPLEX" + +butadien = Graph.fromGMLString("""graph [ + node [ id 0 label "C" ] + node [ id 1 label "C" ] + node [ id 2 label "C" ] + node [ id 3 label "C" ] + node [ id 4 label "H" ] + node [ id 5 label "H" ] + node [ id 6 label "H" ] + node [ id 7 label "H" ] + node [ id 8 label "H" ] + node [ id 9 label "H" ] + edge [ source 0 target 1 label "=" ] + edge [ source 1 target 2 label "-" ] + edge [ source 2 target 3 label "=" ] + edge [ source 0 target 4 label "-" ] + edge [ source 0 target 5 label "-" ] + edge [ source 1 target 6 label "-" ] + edge [ source 2 target 7 label "-" ] + edge [ source 3 target 8 label "-" ] + edge [ source 3 target 9 label "-" ] +]""", name="Butadien") + +restswap = Rule.fromGMLString( +"""rule [ + left [ + edge [ source 1 target 2 label "=" ] + edge [ source 3 target 4 label "=" ] + ] + context [ + node [ id 1 label "C" ] + node [ id 2 label "C"] + node [ id 3 label "C"] + node [ id 4 label "C"] + ] + right [ + edge [ source 1 target 3 label "=" ] + edge [ source 2 target 4 label "=" ] + ] +]""" +) + +dielsalder = Rule.fromGMLString( +"""rule [ + left [ + edge [ source 1 target 2 label "=" ] + edge [ source 2 target 3 label "-" ] + edge [ source 3 target 4 label "=" ] + edge [ source 5 target 6 label "=" ] + + ] + context [ + node [ id 1 label "C" ] + node [ id 2 label "C"] + node [ id 3 label "C"] + node [ id 4 label "C"] + node [ id 5 label "C"] + node [ id 6 label "C"] + ] + right [ + 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 5 target 6 label "-" ] + edge [ source 6 target 1 label "-" ] + ] +]""" +) + +flowPrinter = FlowPrinter() +flowPrinter.printUnfiltered = False + +postSection("Loaded Graphs") +for a in inputGraphs: + a.print() +postSection("Loaded Rules") +for a in inputRules: + a.print() + +dg = DG(graphDatabase=inputGraphs) +dg.build().execute( + addSubset(inputGraphs) + >> rightPredicate[ + lambda d: all(g.vLabelCount("C") <= 8 for g in d.right) + ]( + repeat(inputRules) + ) + +) +dg.print() +postSection("Product Graphs") +for a in dg.vertices: + a.graph.print() + +flowAutocata = Flow(dg) +flowAutocata.addSource(butadien) +flowAutocata.findSolutions() +flowAutocata.solutions.list() +flowAutocata.solutions.print(flowPrinter) + + +sys.exit(0) + +rc = rcEvaluator(inputRules) +for dRef in dg.derivations: + der = dRef.derivation + educt = rcId(der.left[0]) + for i in range(1, len(der.left)): + educt = educt *rcParallel* rcId(der.left[i]) + product = rcId(der.right[0]) + for i in range(1, len(der.right)): + product = product *rcParallel* rcId(der.right[i]) + rcExp = educt *rcSuper(allowPartial=False)* der.rule *rcSuper(allowPartial=False)* product + res = rc.eval(rcExp) + dRef.print() + for a in res: + a.print() + a.printGML() \ No newline at end of file diff --git a/mod/butadien/summaryButadien.pdf b/mod/butadien/summaryButadien.pdf new file mode 100644 index 0000000..584411f Binary files /dev/null and b/mod/butadien/summaryButadien.pdf differ