public virtual void TestFrom_Atom_Benzene()
{
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
AllPairsShortestPaths asp = new AllPairsShortestPaths(benzene);
IAtom c1 = benzene.Atoms[0];
IAtom c2 = benzene.Atoms[1];
IAtom c3 = benzene.Atoms[2];
IAtom c4 = benzene.Atoms[3];
IAtom c5 = benzene.Atoms[4];
IAtom c6 = benzene.Atoms[5];
// c2 - c3
// / \
// c1 c4
// \ /
// c6 - c5
Assert.IsNotNull(asp.From(c1));
Assert.IsNotNull(asp.From(c2));
Assert.IsNotNull(asp.From(c3));
Assert.IsNotNull(asp.From(c4));
Assert.IsNotNull(asp.From(c5));
Assert.IsNotNull(asp.From(c6));
{
IAtom[] expected = new IAtom[] { c1, c2, c3 };
IAtom[] actual = asp.From(c1).GetAtomsTo(c3);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
{
IAtom[] expected = new IAtom[] { c3, c2, c1 };
IAtom[] actual = asp.From(c3).GetAtomsTo(c1);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
{
IAtom[] expected = new IAtom[] { c1, c6, c5 };
IAtom[] actual = asp.From(c1).GetAtomsTo(c5);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
{
IAtom[] expected = new IAtom[] { c5, c6, c1 };
IAtom[] actual = asp.From(c5).GetAtomsTo(c1);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
}
public virtual void TestConstruction_Empty()
{
AllPairsShortestPaths asp = new AllPairsShortestPaths(new AtomContainer());
// all vs all fro -10 -> 10
for (int i = -10; i < 10; i++)
{
for (int j = -10; j < 10; j++)
{
Assert.IsTrue(Compares.AreEqual(Array.Empty <int[]>(), asp.From(i).GetPathsTo(0)));
Assert.IsTrue(Compares.AreEqual(Array.Empty <int>(), asp.From(i).GetPathTo(0)));
Assert.IsTrue(Compares.AreEqual(Array.Empty <IAtom>(), asp.From(i).GetAtomsTo(0)));
Assert.AreEqual(0, asp.From(i).GetNPathsTo(j));
Assert.AreEqual(int.MaxValue, asp.From(i).GetDistanceTo(j));
}
}
}
public virtual void TestFrom_Int_Benzene()
{
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
AllPairsShortestPaths asp = new AllPairsShortestPaths(benzene);
// 1 - 2
// / \
// 0 3
// \ /
// 5 - 4
Assert.IsNotNull(asp.From(0));
Assert.IsNotNull(asp.From(1));
Assert.IsNotNull(asp.From(2));
Assert.IsNotNull(asp.From(3));
Assert.IsNotNull(asp.From(4));
Assert.IsNotNull(asp.From(5));
{
int[] expected = new int[] { 0, 1, 2 };
int[] actual = asp.From(0).GetPathTo(2);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
{
int[] expected = new int[] { 2, 1, 0 };
int[] actual = asp.From(2).GetPathTo(0);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
{
int[] expected = new int[] { 0, 5, 4 };
int[] actual = asp.From(0).GetPathTo(4);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
{
int[] expected = new int[] { 4, 5, 0 };
int[] actual = asp.From(4).GetPathTo(0);
Assert.IsTrue(Compares.AreEqual(expected, actual));
}
}
public void Main()
{
{
#region
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
AllPairsShortestPaths apsp = new AllPairsShortestPaths(benzene);
for (int i = 0; i < benzene.Atoms.Count; i++)
{
// only to half the comparisons, we can reverse the
// path[] to get all j to i
for (int j = i + 1; j < benzene.Atoms.Count; j++)
{
// reconstruct shortest path from i to j
int[] path = apsp.From(i).GetPathTo(j);
// reconstruct all shortest paths from i to j
int[][] paths = apsp.From(i).GetPathsTo(j);
// reconstruct the atoms in the path from i to j
IAtom[] atoms = apsp.From(i).GetAtomsTo(j);
// access the number of paths from i to j
int nPaths = apsp.From(i).GetNPathsTo(j);
// access the distance from i to j
int distance = apsp.From(i).GetNPathsTo(j);
}
}
#endregion
}
{
IAtomContainer benzene = TestMoleculeFactory.MakeBenzene();
#region From
AllPairsShortestPaths apsp = new AllPairsShortestPaths(benzene);
// access explicitly
ShortestPaths sp = apsp.From(0);
// or chain method calls
int[] path = apsp.From(0).GetPathTo(5);
#endregion
}
{
IAtomContainer molecule = TestMoleculeFactory.MakeBenzene();
#region From_IAtom
AllPairsShortestPaths apsp = new AllPairsShortestPaths(molecule);
IAtom start = molecule.Atoms[0];
IAtom end = molecule.Atoms[1];
// access explicitly
ShortestPaths sp = apsp.From(start);
// or chain the method calls together
// first path from start to end atom
int[] path = apsp.From(start).GetPathTo(end);
// first atom path from start to end atom
IAtom[] atoms = apsp.From(start).GetAtomsTo(end);
#endregion
}
}
