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());
}