public void TestCallingTwice() { var molSet = new ChemObjectSet <IAtomContainer>(); var mol = new AtomContainer(); Atom atom0 = new Atom("C") { Id = "a1" }; Atom atom2 = new Atom("C"); mol.Atoms.Add(atom2); mol.Atoms.Add(atom0); molSet.Add(mol); IDCreator.CreateIDs(molSet); var ids = MoleculeSetManipulator.GetAllIDs(molSet); Assert.AreEqual(4, ids.Count()); mol = new AtomContainer(); Atom atom1 = new Atom("C") { Id = "a2" }; atom2 = new Atom("C"); mol.Atoms.Add(atom2); mol.Atoms.Add(atom1); molSet.Add(mol); IDCreator.CreateIDs(molSet); ids = MoleculeSetManipulator.GetAllIDs(molSet); Assert.AreEqual(7, ids.Count()); mol = new AtomContainer(); atom1 = new Atom("C"); atom2 = new Atom("C"); mol.Atoms.Add(atom2); mol.Atoms.Add(atom1); molSet.Add(mol); atom0.Id = "atomX"; ids = MoleculeSetManipulator.GetAllIDs(molSet); Assert.IsFalse(ids.Contains("a1")); IDCreator.CreateIDs(molSet); var idsAfter = MoleculeSetManipulator.GetAllIDs(molSet); Assert.IsTrue(idsAfter.Contains("a1")); Assert.AreEqual(10, idsAfter.Count()); }
public void TestKeepingIDs() { var mol = new AtomContainer(); Atom atom = new Atom("C") { Id = "atom1" }; mol.Atoms.Add(atom); IDCreator.CreateIDs(mol); Assert.AreEqual("atom1", atom.Id); Assert.IsNotNull(mol.Id); var ids = AtomContainerManipulator.GetAllIDs(mol); Assert.AreEqual(2, ids.Count()); }
public void TestNoDuplicateCreation() { var mol = new AtomContainer(); Atom atom1 = new Atom("C") { Id = "a1" }; Atom atom2 = new Atom("C"); mol.Atoms.Add(atom2); mol.Atoms.Add(atom1); IDCreator.CreateIDs(mol); Assert.AreEqual("a2", atom2.Id); var ids = AtomContainerManipulator.GetAllIDs(mol); Assert.AreEqual(3, ids.Count()); }
public void TestCreateIDs_IChemObject() { var mol = new AtomContainer(); Atom atom1 = new Atom("C"); Atom atom2 = new Atom("C"); mol.Atoms.Add(atom1); mol.Atoms.Add(atom2); Bond bond = new Bond(atom1, atom2); mol.Bonds.Add(bond); IDCreator.CreateIDs(mol); Assert.AreEqual("a1", atom1.Id); Assert.AreEqual("b1", bond.Id); var ids = AtomContainerManipulator.GetAllIDs(mol); Assert.AreEqual(4, ids.Count()); }