public void Benzylbenzene()
{
Graph g = Graph.FromSmiles("c1ccccc1Cc1ccccc1");
BiconnectedComponents bc = new BiconnectedComponents(g, false);
Assert.AreEqual(12, BitArrays.Cardinality(bc.Cyclic));
}
public void Exocyclic()
{
Graph g = Graph.FromSmiles("[AsH]=C1C=CC=CC=C1");
BiconnectedComponents bc = new BiconnectedComponents(g);
Assert.AreEqual(bc.Components.Count, 1);
Assert.AreEqual(bc.Components[0].Count, 7);
}
public void Bridged()
{
Graph g = Graph.FromSmiles("C1CC2CCC1C2");
BiconnectedComponents bc = new BiconnectedComponents(g);
Assert.AreEqual(bc.Components.Count, 1);
Assert.AreEqual(bc.Components[0].Count, 8);
}
public void Fused()
{
Graph g = Graph.FromSmiles("C1=CC2=CC=CC=C2C=C1");
BiconnectedComponents bc = new BiconnectedComponents(g);
Assert.AreEqual(bc.Components.Count, 1);
Assert.AreEqual(bc.Components[0].Count, 11);
}
public void Benzene()
{
Graph g = Graph.FromSmiles("c1ccccc1");
BiconnectedComponents bc = new BiconnectedComponents(g);
Assert.AreEqual(bc.Components.Count, 1);
Assert.AreEqual(bc.Components[0].Count, 6);
}
public void Spiro()
{
Graph g = Graph.FromSmiles("C1CCCCC11CCCCC1");
BiconnectedComponents bc = new BiconnectedComponents(g);
Assert.AreEqual(bc.Components.Count, 2);
Assert.AreEqual(bc.Components[0].Count, 6);
Assert.AreEqual(bc.Components[0].Count, 6);
}
public AllCycles(Graph g, ElectronDonation model, int lim)
{
this.org = g;
this.ps = new int[g.Order];
this.pathGraph = new IList <PathEdge> [g.Order];
this.aromatic = new bool[g.Order];
ElectronDonation.ICycle cycle = new Inner_ElectronDonation_Cycle();
BitArray cyclic = new BiconnectedComponents(g).Cyclic;
for (int u = 0; u < g.Order; u++)
{
ps[u] = model.Contribution(u, g, cycle, cyclic);
}
for (int u = 0; u < g.Order; u++)
{
this.pathGraph[u] = new List <PathEdge>();
}
// build the path graph
foreach (var e in g.Edges)
{
int u = e.Either();
int v = e.Other(u);
if (cyclic[u] && cyclic[v] && ps[u] >= 0 && ps[v] >= 0)
{
PathEdge f = new PathEdge(u, v, new BitArray(g.Order), 0);
Add(u, v, f);
}
}
for (int u = 0; u < g.Order; u++)
{
if (this.pathGraph[u].Count > MAX_VERTEX_DEGREE)
{
throw new ArgumentException("too many cycles generated: " + pathGraph[u].Count);
}
Reduce(u, lim);
}
}
