public void TestTwoAceticAcid() { var filename = "NCDK.Data.PMP.two_aceticacid.pmp"; var ins = ResourceLoader.GetAsStream(filename); var reader = new PMPReader(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(2, seq.Count); var model = seq[0]; Assert.IsNotNull(model); var crystal = model.Crystal; Assert.IsNotNull(crystal); Assert.AreEqual(32, crystal.Atoms.Count); Assert.AreEqual(28, crystal.Bonds.Count); model = seq[1]; Assert.IsNotNull(model); crystal = model.Crystal; Assert.IsNotNull(crystal); Assert.AreEqual(32, crystal.Atoms.Count); Assert.AreEqual(28, crystal.Bonds.Count); }
public void TestAceticAcid() { var filename = "NCDK.Data.PMP.aceticacid.pmp"; var ins = ResourceLoader.GetAsStream(filename); var reader = new PMPReader(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 crystal = model.Crystal; Assert.IsNotNull(crystal); Assert.AreEqual(32, crystal.Atoms.Count); Assert.AreEqual(28, crystal.Bonds.Count); Assert.AreEqual("O", crystal.Atoms[6].Symbol); Assert.AreEqual(1.4921997, crystal.Atoms[6].Point3D.Value.X, 0.00001); Assert.AreEqual("O", crystal.Atoms[7].Symbol); Assert.AreEqual(1.4922556, crystal.Atoms[7].Point3D.Value.X, 0.00001); }