public virtual void TestIsEmpty()
{
IChemObjectSet <IAtomContainer> set = (IChemObjectSet <IAtomContainer>)NewChemObject();
Assert.IsTrue(set.IsEmpty(), "new container set should be empty");
set.Add(set.Builder.NewAtomContainer());
Assert.IsFalse(set.IsEmpty(), "container set with a single container should not be empty");
set.Clear();
Assert.IsTrue(set.IsEmpty(), "container set with all containers removed should be empty");
}
/// <summary>
/// <para>Sorts the IAtomContainers in the given IAtomContainerSet by the following
/// criteria with decreasing priority:</para>
/// <list type="bullet">
/// <item>Compare atom count</item>
/// <item>Compare molecular weight (heavy atoms only)</item>
/// <item>Compare bond count</item>
/// <item>Compare sum of bond orders (heavy atoms only)</item>
/// </list>
/// <para>If no difference can be found with the above criteria, the IAtomContainers are
/// considered equal.</para>
/// </summary>
/// <param name="atomContainerSet">The collection of IAtomContainer objects</param>
public static void Sort <T>(IChemObjectSet <T> atomContainerSet) where T : IAtomContainer
{
var atomContainerList = atomContainerSet.ToList();
atomContainerList.Sort(new AtomContainerComparator <T>());
atomContainerSet.Clear();
foreach (var anAtomContainerList in atomContainerList)
{
atomContainerSet.Add(anAtomContainerList);
}
}
public virtual void TestRemoveAll()
{
IChemObjectSet <T> som = (IChemObjectSet <T>)NewChemObject();
T ac1 = NewContainerObject();
T ac2 = NewContainerObject();
som.Add(ac1);
som.Add(ac2);
Assert.AreEqual(2, som.Count);
som.Clear();
Assert.AreEqual(0, som.Count);
}