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); }