public void TestGetRelevantAtomContainer_IReaction_IBond()
{
foreach (var container in ReactionManipulator.GetAllAtomContainers(reaction))
{
IBond aBond = container.Bonds[0];
Assert.AreEqual(container, ReactionManipulator.GetRelevantAtomContainer(reaction, aBond));
}
}
public void TestGetRelevantAtomContainer_IReaction_IAtom()
{
foreach (var container in ReactionManipulator.GetAllAtomContainers(reaction))
{
IAtom anAtom = container.Atoms[0];
Assert.AreEqual(container, ReactionManipulator.GetRelevantAtomContainer(reaction, anAtom));
}
}
public void TestSetAtomProperties_IReactionSet_Object_Object()
{
ReactionManipulator.SetAtomProperties(reaction, "test", "ok");
foreach (var container in ReactionManipulator.GetAllAtomContainers(reaction))
{
foreach (var atom in container.Atoms)
{
Assert.IsNotNull(atom.GetProperty <string>("test"));
Assert.AreEqual("ok", atom.GetProperty <string>("test"));
}
}
}
/// <summary>
/// Get all molecule objects from a set of Reactions given a <see cref="IAtomContainerSet"/> to add.
/// </summary>
/// <param name="scheme">The set of reaction to inspect</param>
/// <param name="molSet">The set of molecules to be added</param>
/// <returns>All molecules</returns>
public static IChemObjectSet <IAtomContainer> GetAllAtomContainers(IReactionScheme scheme, IChemObjectSet <IAtomContainer> molSet)
{
// A ReactionScheme can contain other IRreactionSet objects
foreach (var rm in scheme.Schemes)
{
foreach (var ac in GetAllAtomContainers(rm, molSet))
{
bool contain = false;
foreach (var atomContainer in molSet)
{
if (atomContainer.Equals(ac))
{
contain = true;
break;
}
}
if (!contain)
{
molSet.Add((IAtomContainer)(ac));
}
}
}
foreach (var reaction in scheme.Reactions)
{
var newAtomContainerSet = ReactionManipulator.GetAllAtomContainers(reaction);
foreach (var ac in newAtomContainerSet)
{
bool contain = false;
foreach (var atomContainer in molSet)
{
if (atomContainer.Equals(ac))
{
contain = true;
break;
}
}
if (!contain)
{
molSet.Add(ac);
}
}
}
return(molSet);
}
public void TestGetAllAtomContainers_IReaction()
{
Assert.AreEqual(3, ReactionManipulator.GetAllAtomContainers(reaction).Count());
}
