public void TestGetNextUnplacedHeavyAtomWithAliphaticPlacedNeighbour_IAtomContainer()
{
AtomPlacer3D atmplacer = new AtomPlacer3D();
IAtomContainer cyclobutane = TestMoleculeFactory.MakeCyclobutane();
IAtomContainer acyclicAlkane = TestMoleculeFactory.MakeAlkane(6);
foreach (var atom in cyclobutane.Atoms)
{
atom.IsInRing = true;
}
foreach (var atom in acyclicAlkane.Atoms)
{
atom.IsAliphatic = true;
}
for (int j = 0; j < 3; j++)
{
cyclobutane.Atoms[j].IsPlaced = true;
}
IAtom nextHeavyAtom = atmplacer.GetNextUnplacedHeavyAtomWithAliphaticPlacedNeighbour(cyclobutane);
Assert.IsNull(nextHeavyAtom);
foreach (var atom in cyclobutane.Atoms)
{
if (!atom.IsPlaced)
{
atom.IsPlaced = true;
}
}
IAtom nextHeavyAtom2 = atmplacer.GetNextUnplacedHeavyAtomWithAliphaticPlacedNeighbour(cyclobutane);
Assert.IsNull(nextHeavyAtom2);
for (int k = 0; k < 3; k++)
{
acyclicAlkane.Atoms[k].IsPlaced = true;
}
IAtom nextSuchUnplacedHeavyAtom = atmplacer.GetNextUnplacedHeavyAtomWithAliphaticPlacedNeighbour(acyclicAlkane);
Assert.AreEqual(acyclicAlkane.Atoms[3], nextSuchUnplacedHeavyAtom);
foreach (var atom in acyclicAlkane.Atoms)
{
atom.IsPlaced = true;
}
nextSuchUnplacedHeavyAtom = atmplacer.GetNextUnplacedHeavyAtomWithAliphaticPlacedNeighbour(acyclicAlkane);
Assert.IsNull(nextSuchUnplacedHeavyAtom);
}
