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); }