public void TestRebond_IAtomContainer()
{
var rebonder = new RebondTool(2.0, 0.5, 0.5);
var methane = builder.NewAtomContainer();
methane.Atoms.Add(builder.NewAtom("C", new Vector3(0.0, 0.0, 0.0)));
methane.Atoms.Add(builder.NewAtom("H", new Vector3(0.6, 0.6, 0.6)));
methane.Atoms.Add(builder.NewAtom("H", new Vector3(-0.6, -0.6, 0.6)));
methane.Atoms.Add(builder.NewAtom("H", new Vector3(0.6, -0.6, -0.6)));
methane.Atoms.Add(builder.NewAtom("H", new Vector3(-0.6, 0.6, -0.6)));
// configure atoms
var factory = AtomTypeFactory.GetInstance("NCDK.Config.Data.jmol_atomtypes.txt");
//IAtom[] atoms = methane.GetAtoms();
for (int i = 0; i < methane.Atoms.Count; i++)
{
factory.Configure(methane.Atoms[i]);
}
// rebond
rebonder.Rebond(methane);
Assert.AreEqual(5, methane.Atoms.Count);
Assert.AreEqual(4, methane.Bonds.Count);
}
public void TestRebondTool_Double_double_double()
{
var rebonder = new RebondTool(2.0, 0.5, 0.5);
Assert.IsNotNull(rebonder);
}