public void TestAccepts()
{
ShelXReader reader = new ShelXReader(new StringReader(""));
Assert.IsTrue(reader.Accepts(typeof(ChemFile)));
Assert.IsTrue(reader.Accepts(typeof(Crystal)));
}
public void TestReading()
{
var filename = "NCDK.Data.ShelX.frame_1.res";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
ShelXReader reader = new ShelXReader(ins);
Crystal crystal = (Crystal)reader.Read(new Crystal());
reader.Close();
Assert.IsNotNull(crystal);
Assert.AreEqual(42, crystal.Atoms.Count);
var notional = CrystalGeometryTools.CartesianToNotional(crystal.A, crystal.B, crystal.C);
Assert.AreEqual(7.97103, notional[0], 0.001);
Assert.AreEqual(18.77220, notional[1], 0.001);
Assert.AreEqual(10.26222, notional[2], 0.001);
Assert.AreEqual(90.0000, notional[3], 0.001);
Assert.AreEqual(90.0000, notional[4], 0.001);
Assert.AreEqual(90.0000, notional[5], 0.001);
}
public void TestRoundTrip()
{
Crystal crystal = new Crystal();
double a = 3.0;
double b = 5.0;
double c = 7.0;
double alpha = 90.0;
double beta = 110.0;
double gamma = 100.0;
var axes = CrystalGeometryTools.NotionalToCartesian(a, b, c, alpha, beta, gamma);
crystal.A = axes[0];
crystal.B = axes[1];
crystal.C = axes[2];
// serialazing
StringWriter sWriter = new StringWriter();
ShelXWriter resWriter = new ShelXWriter(sWriter);
resWriter.Write(crystal);
resWriter.Close();
string resContent = sWriter.ToString();
// deserialazing
ShelXReader resReader = new ShelXReader(new StringReader(resContent));
ICrystal rCrystal = (ICrystal)resReader.Read(new Crystal());
// OK, do checking
Assert.IsNotNull(rCrystal);
Assert.AreEqual(crystal.A.X, rCrystal.A.X, 0.001);
Assert.AreEqual(crystal.A.Y, rCrystal.A.Y, 0.001);
Assert.AreEqual(crystal.A.Z, rCrystal.A.Z, 0.001);
Assert.AreEqual(crystal.B.X, rCrystal.B.X, 0.001);
Assert.AreEqual(crystal.B.Y, rCrystal.B.Y, 0.001);
Assert.AreEqual(crystal.B.Z, rCrystal.B.Z, 0.001);
Assert.AreEqual(crystal.C.X, rCrystal.C.X, 0.001);
Assert.AreEqual(crystal.C.Y, rCrystal.C.Y, 0.001);
Assert.AreEqual(crystal.C.Z, rCrystal.C.Z, 0.001);
}