public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
/* Ionize(>C-C<): C=CCC -> C=C* + C+ , set the reactive center */
var setOfReactants = GetExampleReactants();
var reactant = setOfReactants[0];
foreach (var bond in reactant.Bonds)
{
var atom1 = bond.Atoms[0];
var atom2 = bond.Atoms[1];
if (bond.Order == BondOrder.Single && atom1.Symbol.Equals("C") && atom2.Symbol.Equals("C"))
{
bond.IsReactiveCenter = true;
atom1.IsReactiveCenter = true;
atom2.IsReactiveCenter = true;
}
}
Assert.AreEqual(0, reactant.SingleElectrons.Count);
/* initiate */
var type = new ElectronImpactSDBReaction();
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter
{
IsSetParameter = true
};
paramList.Add(param);
type.ParameterList = paramList;
var setOfReactions = type.Initiate(setOfReactants, null);
Assert.AreEqual(2, setOfReactions.Count);
Assert.AreEqual(2, setOfReactions[0].Products.Count);
var molecule1 = setOfReactions[0].Products[0];//[H][C+]=C([H])[H]
Assert.AreEqual(1, molecule1.Atoms[1].FormalCharge.Value);
Assert.AreEqual(0, molecule1.SingleElectrons.Count);
var molecule2 = setOfReactions[0].Products[1];//[H][C*]([H])[H]
Assert.AreEqual(1, molecule2.SingleElectrons.Count);
Assert.AreEqual(1, molecule2.GetConnectedSingleElectrons(molecule2.Atoms[0]).Count());
Assert.IsTrue(setOfReactions[0].Mappings.Any());
Assert.AreEqual(2, setOfReactions[1].Products.Count);
molecule1 = setOfReactions[1].Products[0];//[H]C=[C*]([H])[H]
Assert.AreEqual(1, molecule1.GetConnectedSingleElectrons(molecule1.Atoms[1]).Count());
molecule2 = setOfReactions[1].Products[1];//[H][C+]([H])[H]
Assert.AreEqual(0, molecule2.SingleElectrons.Count);
Assert.AreEqual(1, molecule2.Atoms[0].FormalCharge.Value);
}
public void TestElectronImpactSDBReaction()
{
var type = new ElectronImpactSDBReaction();
Assert.IsNotNull(type);
}