218 lines
5.9 KiB
Python
218 lines
5.9 KiB
Python
#config.ilp.solver="CPLEX"
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#import mod
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#from mod import *
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import networkx as nx
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# import Graph class from graph.py
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from graph import GraphObj
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butadien = Graph.fromGMLString(
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"""graph [
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node [ id 0 label "C" ]
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node [ id 1 label "C" ]
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node [ id 2 label "C" ]
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node [ id 3 label "C" ]
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node [ id 4 label "H" ]
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node [ id 5 label "H" ]
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node [ id 6 label "H" ]
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node [ id 7 label "H" ]
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node [ id 8 label "H" ]
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node [ id 9 label "H" ]
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edge [ source 0 target 1 label "=" ]
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edge [ source 1 target 2 label "-" ]
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edge [ source 2 target 3 label "=" ]
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edge [ source 0 target 4 label "-" ]
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edge [ source 0 target 5 label "-" ]
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edge [ source 1 target 6 label "-" ]
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edge [ source 2 target 7 label "-" ]
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edge [ source 3 target 8 label "-" ]
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edge [ source 3 target 9 label "-" ]
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]"""
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, name="Butadien")
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#pentadien = Graph.fromGMLString(
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"""graph
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[
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node [ id 0 label "C" ]
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node [ id 1 label "C" ]
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node [ id 2 label "C" ]
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node [ id 3 label "C" ]
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node [ id 4 label "H" ]
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node [ id 5 label "H" ]
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node [ id 6 label "H" ]
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node [ id 7 label "H" ]
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node [ id 8 label "H" ]
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node [ id 9 label "C" ]
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node [ id 10 label "H" ]
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node [ id 11 label "H" ]
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node [ id 12 label "H" ]
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edge [ source 0 target 1 label "=" ]
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edge [ source 1 target 2 label "-" ]
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edge [ source 2 target 3 label "=" ]
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edge [ source 0 target 4 label "-" ]
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edge [ source 0 target 5 label "-" ]
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edge [ source 1 target 6 label "-" ]
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edge [ source 2 target 7 label "-" ]
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edge [ source 3 target 8 label "-" ]
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edge [ source 3 target 9 label "-" ]
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edge [ source 9 target 10 label "-" ]
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edge [ source 9 target 11 label "-" ]
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edge [ source 9 target 12 label "-" ]
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]
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"""
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#, name="Pentadien")
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restswap = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 1 target 2 label "=" ]
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edge [ source 3 target 4 label "=" ]
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]
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context [
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node [ id 1 label "C" ]
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node [ id 2 label "C"]
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node [ id 3 label "C"]
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node [ id 4 label "C"]
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]
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right [
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edge [ source 1 target 3 label "=" ]
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edge [ source 2 target 4 label "=" ]
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]
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]"""
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)
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dielsalder = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 1 target 2 label "=" ]
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edge [ source 2 target 3 label "-" ]
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edge [ source 3 target 4 label "=" ]
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edge [ source 5 target 6 label "=" ]
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]
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context [
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node [ id 1 label "C" ]
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node [ id 2 label "C"]
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node [ id 3 label "C"]
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node [ id 4 label "C"]
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node [ id 5 label "C"]
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node [ id 6 label "C"]
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]
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right [
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edge [ source 1 target 2 label "-" ]
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edge [ source 2 target 3 label "=" ]
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edge [ source 3 target 4 label "-" ]
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edge [ source 4 target 5 label "-" ]
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edge [ source 5 target 6 label "-" ]
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edge [ source 6 target 1 label "-" ]
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]
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]"""
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)
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def cyclesizes(g):
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nxGraph = GraphObj(g).nx_graph
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#Chein restrictions: (No steric reason)
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paths = sorted(list(nx.all_simple_paths(nxGraph)))
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if max(paths > 12):
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return True
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#Cycle restrictions:
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cycles = sorted(list(nx.chordless_cycles(nxGraph)))
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cycle_lengths = [len(x) for x in cycles]
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if cycles == []:
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return False
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#One Atom can't be in four different cycles
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for vertice in nxGraph.nodes:
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counter = 0
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for cycle in cycles:
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if vertice in cycle:
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counter += 1
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if counter >= 4:
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return True
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#One Cycle can't overlapp with another on over 2 Connection points
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for cycle in cycles:
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for cycleref in cycles:
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if cycle != cycleref and len(list(set(cycle) & set(cycleref))) >= 3:
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return True
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#Only cordless cycles of length 5,6 and 7 are acceptable
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if min(cycle_lengths) >= 5 and max(cycle_lengths) <=7:
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return False
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return True
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#Disallows Allenes (Two Doublebonds on same carbon)
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def doubledoublebond(g):
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for vertice in g.vertices:
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if (vertice.stringLabel == "C" and vertice.degree == 2): # and vertice.edges.label == ["=", "="]
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for edge in vertice.incidentEdges:
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print(type(edge.bondType))
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bonds = [type(edge.bondType) for edge in vertice.incidentEdges]
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if (bonds[0] == bonds[1] and len(bonds) == 2):
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return True
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return False
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def restriction(dg):
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#Only rings 5 to 7
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#No neighbouring double bonds. Is this already in MOD? Can this even happen?
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#No Carbon in 3 rings? Better 4?
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for a in dg.right:
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if a.vLabelCount("C") > 10:
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return False
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if doubledoublebond(a):
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return False
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if cyclesizes(a):
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return False
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return True
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flowPrinter = FlowPrinter()
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flowPrinter.printUnfiltered = False
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postSection("Loaded Graphs")
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for a in inputGraphs:
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a.print()
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postSection("Loaded Rules")
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for a in inputRules:
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a.print()
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dg = DG(graphDatabase=inputGraphs)
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dg.build().execute(
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addSubset(inputGraphs)
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>> rightPredicate[
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restriction
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](
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repeat(revive(inputRules)) #Revive not necessary
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)
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)
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dg.print()
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postSection("Product Graphs")
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for a in dg.vertices:
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a.graph.print()
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#flow = Flow(dg)
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#flow.addSource(butadien)
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#flow.findSolutions()
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#flow.solutions.list()
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#flow.solutions.print(flowPrinter)
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sys.exit(0)
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rc = rcEvaluator(inputRules)
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for dRef in dg.derivations:
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der = dRef.derivation
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educt = rcId(der.left[0])
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for i in range(1, len(der.left)):
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educt = educt *rcParallel* rcId(der.left[i])
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product = rcId(der.right[0])
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for i in range(1, len(der.right)):
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product = product *rcParallel* rcId(der.right[i])
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rcExp = educt *rcSuper(allowPartial=False)* der.rule *rcSuper(allowPartial=False)* product
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res = rc.eval(rcExp)
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dRef.print()
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for a in res:
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a.print()
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a.printGML() |