Пример #1
0
        /// <summary>
        /// Compute all simple cycles up to given <paramref name="maxCycleSize"/> in the provided
        /// <paramref name="graph"/>. In some graphs the topology makes it impracticable to
        /// compute all the simple. To avoid running forever on these molecules the
        /// <paramref name="maxDegree"/> provides an escape clause. The value doesn't quantify
        /// how many cycles we get.
        /// </summary>
        /// <remarks>
        /// The percentage of molecules in PubChem Compound
        /// (Dec '12) which would successfully complete for a given Degree are listed
        /// below.
        /// <list type="table">
        /// <listheader>Table 1. Number of structures processable in PubChem Compound (Dec 2012) as a result of
        /// setting the max degree</listheader>
        /// <item><term>Percent</term><term>Max Degree</term></item>
        /// <item><term>99%</term><term>9</term></item> <item><term>99.95%</term><term>72</term></item>
        /// <item><term>99.96%</term><term>84</term></item> <item><term>99.97%</term><term>126</term></item>
        /// <item><term>99.98%</term><term>216</term></item> <item><term>99.99%</term><term>684</term></item>
        /// </list>
        /// </remarks>
        /// <param name="graph">adjacency list representation of a graph</param>
        /// <param name="maxCycleSize">the maximum cycle size to perceive</param>
        /// <param name="maxDegree">escape clause to stop the algorithm running forever</param>
        public AllCycles(int[][] graph, int maxCycleSize, int maxDegree)
        {
            // get the order in which we remove vertices, the rank tells us
            // the index in the ordered array of each vertex
            int[] rank     = GetRank(graph);
            int[] vertices = GetVerticesInOrder(rank);

            PathGraph pGraph;

            if (graph.Length < 64)
            {
                pGraph = new RegularPathGraph(graph, rank, maxCycleSize);
            }
            else
            {
                pGraph = new JumboPathGraph(graph, rank, maxCycleSize);
            }

            // perceive the cycles by removing the vertices in order
            int removed = 0;

            foreach (int v in vertices)
            {
                if (pGraph.Degree(v) > maxDegree)
                {
                    break;                               // or could throw exception...
                }
                pGraph.Remove(v, cycles);
                removed++;
            }
            completed = removed == graph.Length;
        }
Пример #2
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        public virtual void K8()
        {
            int ord = 8;

            int[][]      k8     = CompleteGraphOfSize(ord);
            var          pg     = new RegularPathGraph(k8, Identity(8), ord);
            List <int[]> cycles = new List <int[]>();

            for (int v = 0; v < ord; v++)
            {
                pg.Remove(v, cycles);
            }
            Assert.AreEqual(8018, cycles.Count);
        }
Пример #3
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        public virtual void K3Degree()
        {
            int ord = 3;

            int[][] k3 = CompleteGraphOfSize(ord);
            var     pg = new RegularPathGraph(k3, Identity(3), ord);

            // note - vertices are only added to either vertex (lowest rank)
            Assert.AreEqual(2, pg.Degree(0));
            Assert.AreEqual(1, pg.Degree(1));
            Assert.AreEqual(0, pg.Degree(2));
            pg.Remove(0, new List <int[]>(0));
            Assert.AreEqual(0, pg.Degree(0));
            Assert.AreEqual(2, pg.Degree(1));
            Assert.AreEqual(0, pg.Degree(2));
            pg.Remove(1, new List <int[]>(0));
            Assert.AreEqual(0, pg.Degree(0));
            Assert.AreEqual(0, pg.Degree(1));
            Assert.AreEqual(0, pg.Degree(2));
        }
Пример #4
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        public virtual void RepeatRemoval()
        {
            int ord = 3;

            int[][]      k3     = CompleteGraphOfSize(ord);
            var          pg     = new RegularPathGraph(k3, Identity(3), ord);
            List <int[]> cycles = new List <int[]>();

            pg.Remove(0, cycles);
            Assert.AreEqual(0, cycles.Count);
            pg.Remove(0, cycles);
            Assert.AreEqual(0, cycles.Count);
            pg.Remove(1, cycles);
            Assert.AreEqual(1, cycles.Count);
            pg.Remove(1, cycles);
            Assert.AreEqual(1, cycles.Count);
            pg.Remove(2, cycles);
            Assert.AreEqual(1, cycles.Count);
            pg.Remove(2, cycles);
            Assert.AreEqual(1, cycles.Count);
        }