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);
}
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 TestAccepts()
{
var reader = new PMPReader(new StringReader(""));
Assert.IsTrue(reader.Accepts(typeof(IChemFile)));
}
