public void TestButadiene()
{
var mol = new AtomContainer();
var carbon = new AtomType(ChemicalElement.C);
var a0 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 2
};
AtomTypeManipulator.ConfigureUnsetProperties(a0, carbon);
var a1 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a1, carbon);
var a2 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a2, carbon);
var a3 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 2
};
AtomTypeManipulator.ConfigureUnsetProperties(a3, carbon);
mol.Atoms.Add(a0);
mol.Atoms.Add(a1);
mol.Atoms.Add(a2);
mol.Atoms.Add(a3);
var b0 = new Bond(a0, a1)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b0);
var b1 = new Bond(a1, a2)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b1);
IBond b2 = new Bond(a2, a3)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b2);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
atasc.DecideBondOrder(mol, true);
Assert.AreEqual(BondOrder.Double, mol.Bonds[0].Order);
Assert.AreEqual(BondOrder.Single, mol.Bonds[1].Order);
Assert.AreEqual(BondOrder.Double, mol.Bonds[2].Order);
}
public void TestASimpleCarbonRing()
{
// First we create a simple carbon ring to play with...
var mol = new AtomContainer();
var carbon = new AtomType(ChemicalElement.C);
var a0 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a0, carbon);
var a1 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a1, carbon);
var a2 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a2, carbon);
var a3 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a3, carbon);
var a4 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a4, carbon);
var a5 = new Atom("C")
{
Hybridization = Hybridization.SP2,
ImplicitHydrogenCount = 1
};
AtomTypeManipulator.ConfigureUnsetProperties(a5, carbon);
mol.Atoms.Add(a0);
mol.Atoms.Add(a1);
mol.Atoms.Add(a2);
mol.Atoms.Add(a3);
mol.Atoms.Add(a4);
mol.Atoms.Add(a5);
var b0 = new Bond(a0, a1)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b0);
var b1 = new Bond(a1, a2)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b1);
var b2 = new Bond(a2, a3)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b2);
var b3 = new Bond(a3, a4)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b3);
var b4 = new Bond(a4, a5)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b4);
var b5 = new Bond(a5, a0)
{
IsSingleOrDouble = true
};
mol.Bonds.Add(b5);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
// ...then we send it to the method we want to test...
atasc.DecideBondOrder(mol, false);
Assert.AreEqual(BondOrder.Double, b0.Order);
Assert.AreEqual(BondOrder.Single, b1.Order);
Assert.AreEqual(BondOrder.Double, b2.Order);
Assert.AreEqual(BondOrder.Single, b3.Order);
Assert.AreEqual(BondOrder.Double, b4.Order);
Assert.AreEqual(BondOrder.Single, b5.Order);
Assert.IsTrue(satcheck.IsSaturated(a0, mol));
}