public void TestNewRingSet()
{
IChemObjectBuilder builder = RootObject.Builder;
IRingSet set = builder.NewRingSet();
Assert.IsNotNull(set);
}
public void TestRingAlreadyInSet_IRing_IRingSet()
{
IRing r1 = builder.NewRing(5, "C");
IRing r2 = builder.NewRing(3, "C");
IRingSet rs = builder.NewRingSet();
Assert.IsFalse(RingSetManipulator.RingAlreadyInSet(r1, rs));
Assert.IsFalse(RingSetManipulator.RingAlreadyInSet(r2, rs));
rs.Add(r1);
Assert.IsTrue(RingSetManipulator.RingAlreadyInSet(r1, rs));
Assert.IsFalse(RingSetManipulator.RingAlreadyInSet(r2, rs));
rs.Add(r2);
Assert.IsTrue(RingSetManipulator.RingAlreadyInSet(r1, rs));
Assert.IsTrue(RingSetManipulator.RingAlreadyInSet(r2, rs));
}
public void TestIsEmpty_RingSet()
{
var model = (IChemModel)NewChemObject();
IChemObjectBuilder builder = model.Builder;
IRing container = builder.NewRing(); // NCDK does not allow to add Ring to RingSet
IRingSet ringset = builder.NewRingSet();
Assert.IsTrue(model.IsEmpty());
model.RingSet = ringset;
Assert.IsTrue(model.IsEmpty());
ringset.Add(container);
Assert.IsFalse(model.IsEmpty());
model.RingSet = null;
Assert.IsTrue(model.IsEmpty());
}
public void TestGet2DCenterIRingSet()
{
var atom1 = builder.NewAtom("C");
atom1.Point2D = new Vector2(1, 1);
var atom2 = builder.NewAtom("C");
atom2.Point2D = new Vector2(1, 0);
var ac = builder.NewRing();
ac.Atoms.Add(atom1);
ac.Atoms.Add(atom2);
var ringset = builder.NewRingSet();
ringset.Add(ac);
var p = GeometryUtil.Get2DCenter(ac);
Assert.AreEqual(p.X, 1.0, .1);
Assert.AreEqual(p.Y, 0.5, .1);
}
public void SetUp()
{
builder = ChemObjectBuilder.Instance;
ringset = builder.NewRingSet();
ring1Atom1 = builder.NewAtom("C"); // rather artificial molecule
IAtom ring1Atom2 = builder.NewAtom("C");
ring1Atom3 = builder.NewAtom("C");
IAtom ring2Atom1 = builder.NewAtom("C");
IAtom ring2Atom2 = builder.NewAtom("C");
ring2Atom3 = builder.NewAtom("C");
IAtom ring3Atom3 = builder.NewAtom("C");
IAtom ring3Atom4 = builder.NewAtom("C");
IAtom ring4Atom1 = builder.NewAtom("C");
IAtom ring4Atom2 = builder.NewAtom("C");
IBond ring1Bond1 = builder.NewBond(ring1Atom1, ring1Atom2);
IBond ring1Bond2 = builder.NewBond(ring1Atom2, ring1Atom3);
IBond ring1Bond3 = builder.NewBond(ring1Atom3, ring1Atom1);
bondRing2Ring3 = builder.NewBond(ring2Atom1, ring2Atom2);
IBond ring2Bond2 = builder.NewBond(ring2Atom2, ring2Atom3);
IBond ring2Bond3 = builder.NewBond(ring2Atom3, ring2Atom1, BondOrder.Double);
IBond ring3Bond2 = builder.NewBond(ring2Atom2, ring3Atom3);
IBond bondRing3Ring4 = builder.NewBond(ring3Atom3, ring3Atom4);
IBond ring3Bond4 = builder.NewBond(ring3Atom4, ring2Atom1);
IBond ring4Bond1 = builder.NewBond(ring4Atom1, ring4Atom2);
IBond ring4Bond2 = builder.NewBond(ring4Atom2, ring3Atom3);
IBond ring4Bond3 = builder.NewBond(ring3Atom4, ring4Atom1);
IRing ring1 = builder.NewRing();
ring1.Atoms.Add(ring1Atom1);
ring1.Atoms.Add(ring1Atom2);
ring1.Atoms.Add(ring1Atom3);
ring1.Bonds.Add(ring1Bond1);
ring1.Bonds.Add(ring1Bond2);
ring1.Bonds.Add(ring1Bond3);
ring2 = builder.NewRing();
ring2.Atoms.Add(ring2Atom1);
ring2.Atoms.Add(ring2Atom2);
ring2.Atoms.Add(ring2Atom3);
ring2.Bonds.Add(bondRing2Ring3);
ring2.Bonds.Add(ring2Bond2);
ring2.Bonds.Add(ring2Bond3);
ring3 = builder.NewRing();
ring3.Atoms.Add(ring2Atom1);
ring3.Atoms.Add(ring2Atom2);
ring3.Atoms.Add(ring3Atom3);
ring3.Atoms.Add(ring3Atom4);
ring3.Bonds.Add(bondRing2Ring3);
ring3.Bonds.Add(ring3Bond2);
ring3.Bonds.Add(bondRing3Ring4);
ring3.Bonds.Add(ring3Bond4);
IRing ring4 = builder.NewRing();
ring4.Atoms.Add(ring4Atom1);
ring4.Atoms.Add(ring4Atom2);
ring4.Atoms.Add(ring3Atom3);
ring4.Atoms.Add(ring3Atom4);
ring4.Bonds.Add(bondRing3Ring4);
ring4.Bonds.Add(ring4Bond1);
ring4.Bonds.Add(ring4Bond2);
ring4.Bonds.Add(ring4Bond3);
ringset.Add(ring1);
ringset.Add(ring2);
ringset.Add(ring3);
ringset.Add(ring4);
}