public void TestNewPDBAtom_String_Point3d()
{
IChemObjectBuilder builder = RootObject.Builder;
IPDBAtom atom = builder.NewPDBAtom("C", new Vector3(1, 2, 3));
Assert.IsNotNull(atom);
}
public void TestNewPDBAtom_IElement()
{
IChemObjectBuilder builder = RootObject.Builder;
IPDBAtom atom = builder.NewPDBAtom(ChemicalElement.R);
Assert.IsNotNull(atom);
}
public void TestNewPDBAtom_String()
{
IChemObjectBuilder builder = RootObject.Builder;
IPDBAtom atom = builder.NewPDBAtom("O");
Assert.IsNotNull(atom);
}
public void TestPDBAtomCustomization()
{
StringWriter writer = new StringWriter();
var molecule = builder.NewAtomContainer();
IPDBAtom atom = builder.NewPDBAtom("C");
atom.Name = "CA";
atom.ResName = "PHE";
molecule.Atoms.Add(atom);
CMLWriter cmlWriter = new CMLWriter(writer);
cmlWriter.RegisterCustomizer(new PDBAtomCustomizer());
cmlWriter.Write(molecule);
cmlWriter.Close();
string cmlContent = writer.ToString();
Debug.WriteLine("****************************** TestPDBAtomCustomization()");
Debug.WriteLine(cmlContent);
Debug.WriteLine("******************************");
Assert.IsTrue(cmlContent.IndexOf("<scalar dictRef=\"pdb:resName") != -1);
}