public void TestBondPermutation()
{
AtomContainer ac = new AtomContainer();
AtomContainer result;
string bonds = "";
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("N"));
ac.Atoms.Add(new Atom("P"));
ac.Atoms.Add(new Atom("O"));
ac.Atoms.Add(new Atom("S"));
ac.Atoms.Add(new Atom("Br"));
ac.AddBond(ac.Atoms[0], ac.Atoms[1], BondOrder.Single);
ac.AddBond(ac.Atoms[1], ac.Atoms[2], BondOrder.Double);
ac.AddBond(ac.Atoms[2], ac.Atoms[3], BondOrder.Triple);
ac.AddBond(ac.Atoms[3], ac.Atoms[4], BondOrder.Quadruple);
ac.AddBond(ac.Atoms[4], ac.Atoms[5], BondOrder.Single); // was 5.0 !
AtomContainerBondPermutor acap = new AtomContainerBondPermutor(ac);
int counter = 0;
while (acap.MoveNext())
{
counter++;
bonds = "";
result = (AtomContainer)acap.Current;
for (int f = 0; f < result.Bonds.Count; f++)
{
bonds += result.Bonds[f].Order;
}
//Debug.WriteLine(bonds);
}
Assert.AreEqual(119, counter);
}
public void ConstructorTest()
{
IAtomContainer atomContainer = new AtomContainer();
atomContainer.Atoms.Add(new Atom("C"));
atomContainer.Atoms.Add(new Atom("O"));
atomContainer.Atoms.Add(new Atom("S"));
atomContainer.AddBond(atomContainer.Atoms[0], atomContainer.Atoms[1], BondOrder.Single);
atomContainer.AddBond(atomContainer.Atoms[0], atomContainer.Atoms[2], BondOrder.Single);
AtomContainerBondPermutor acbp = new AtomContainerBondPermutor(atomContainer);
Assert.IsNotNull(acbp);
}
public void Main()
{
var container = TestMoleculeFactory.MakeBenzene();
#region
AtomContainerBondPermutor permutor = new AtomContainerBondPermutor(container);
while (permutor.MoveNext())
{
IAtomContainer permutedContainer = permutor.Current;
// ...
}
#endregion
}
public void ContainerFromPermutationTest()
{
IAtomContainer atomContainer = new AtomContainer();
atomContainer.Atoms.Add(new Atom("C"));
atomContainer.Atoms.Add(new Atom("O"));
atomContainer.Atoms.Add(new Atom("S"));
atomContainer.AddBond(atomContainer.Atoms[0], atomContainer.Atoms[1], BondOrder.Single);
atomContainer.AddBond(atomContainer.Atoms[0], atomContainer.Atoms[2], BondOrder.Single);
AtomContainerBondPermutor acbp = new AtomContainerBondPermutor(atomContainer);
IAtomContainer permuted = acbp.ContainerFromPermutation(new int[] { 1, 0, 2 });
Assert.IsNotNull(permuted);
Assert.AreEqual(atomContainer.Atoms.Count, permuted.Atoms.Count);
Assert.AreEqual(atomContainer.Bonds.Count, permuted.Bonds.Count);
}
public void TestBondPermutation()
{
AtomContainer ac = new AtomContainer();
ac.Atoms.Add(new Atom("C"));
ac.Atoms.Add(new Atom("N"));
ac.Atoms.Add(new Atom("P"));
ac.Atoms.Add(new Atom("O"));
ac.Atoms.Add(new Atom("S"));
ac.Atoms.Add(new Atom("Br"));
ac.AddBond(ac.Atoms[0], ac.Atoms[1], BondOrder.Single);
ac.AddBond(ac.Atoms[1], ac.Atoms[2], BondOrder.Double);
ac.AddBond(ac.Atoms[2], ac.Atoms[3], BondOrder.Triple);
ac.AddBond(ac.Atoms[3], ac.Atoms[4], BondOrder.Quadruple);
ac.AddBond(ac.Atoms[4], ac.Atoms[5], BondOrder.Single); // was 5.0 !
AtomContainerBondPermutor acap = new AtomContainerBondPermutor(ac);
int counter = 0;
while (acap.MoveNext())
{
counter++;
}
Assert.AreEqual(119, counter);
}
