public void TestComment()
{
var filename = "NCDK.Data.XYZ.viagra_withComment.xyz";
Trace.TraceInformation("Testing: ", filename);
var ins = ResourceLoader.GetAsStream(filename);
var reader = new XYZReader(ins);
var chemFile = reader.Read(builder.NewChemFile());
reader.Close();
Assert.IsNotNull(chemFile);
Assert.AreEqual(1, chemFile.Count);
var seq = chemFile[0];
Assert.IsNotNull(seq);
Assert.AreEqual(1, seq.Count);
var model = seq[0];
Assert.IsNotNull(model);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
var m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual(63, m.Atoms.Count);
Assert.AreEqual(0, m.Bonds.Count);
// atom 63: H 3.1625 3.1270 -0.9362
Assert.AreEqual("H", m.Atoms[62].Symbol);
Assert.IsNotNull(m.Atoms[62].Point3D);
Assert.AreEqual(3.1625, m.Atoms[62].Point3D.Value.X, 0.0001);
Assert.AreEqual(3.1270, m.Atoms[62].Point3D.Value.Y, 0.0001);
Assert.AreEqual(-0.9362, m.Atoms[62].Point3D.Value.Z, 0.0001);
}
public void TestViagra()
{
var filename = "NCDK.Data.XYZ.viagra.xyz";
Trace.TraceInformation("Testing: ", filename);
var ins = ResourceLoader.GetAsStream(filename);
var reader = new XYZReader(ins);
var chemFile = reader.Read(builder.NewChemFile());
reader.Close();
Assert.IsNotNull(chemFile);
Assert.AreEqual(1, chemFile.Count);
var seq = chemFile[0];
Assert.IsNotNull(seq);
Assert.AreEqual(1, seq.Count);
var model = seq[0];
Assert.IsNotNull(model);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
var m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual(63, m.Atoms.Count);
Assert.AreEqual(0, m.Bonds.Count);
Assert.AreEqual("N", m.Atoms[0].Symbol);
Assert.IsNotNull(m.Atoms[0].Point3D);
Assert.AreEqual(-3.4932, m.Atoms[0].Point3D.Value.X, 0.0001);
Assert.AreEqual(-1.8950, m.Atoms[0].Point3D.Value.Y, 0.0001);
Assert.AreEqual(0.1795, m.Atoms[0].Point3D.Value.Z, 0.0001);
}