public void TestWriting()
{
StringWriter writer = new StringWriter();
var molecule = builder.NewAtomContainer();
IAtom atom1 = builder.NewAtom("C");
atom1.Point3D = new Vector3(1.0, 2.0, 3.0);
IAtom atom2 = builder.NewAtom("C");
atom2.Point3D = new Vector3(1.0, 2.0, 3.0);
molecule.Atoms.Add(atom1);
molecule.Atoms.Add(atom2);
XYZWriter xyzWriter = new XYZWriter(writer);
xyzWriter.Write(molecule);
xyzWriter.Close();
writer.Close();
string output = writer.ToString();
// Debug.WriteLine(output);
// count lines
int lineCount = 0;
var reader = new StringReader(output);
while (reader.ReadLine() != null)
{
lineCount++;
}
Assert.AreEqual(4, lineCount);
}
public void TestSixDecimalOuput()
{
StringWriter writer = new StringWriter();
var molecule = builder.NewAtomContainer();
IAtom atom1 = builder.NewAtom("C");
atom1.Point3D = new Vector3(1.0, 2.0, 3.0);
molecule.Atoms.Add(atom1);
IAtom atom2 = builder.NewAtom("C");
atom2.Point3D = new Vector3(-1.5, -2.0, 0.0);
molecule.Atoms.Add(atom2);
XYZWriter xyzWriter = new XYZWriter(writer);
xyzWriter.Write(molecule);
xyzWriter.Close();
writer.Close();
string output = writer.ToString();
Assert.IsTrue(output.Contains("1.000000"));
Assert.IsTrue(output.Contains("2.000000"));
Assert.IsTrue(output.Contains("3.000000"));
}
public void TestWriting_Point2d()
{
StringWriter writer = new StringWriter();
var molecule = builder.NewAtomContainer();
IAtom atom1 = builder.NewAtom("C");
atom1.Point2D = new Vector2(1.0, 2.0);
molecule.Atoms.Add(atom1);
XYZWriter xyzWriter = new XYZWriter(writer);
xyzWriter.Write(molecule);
xyzWriter.Close();
writer.Close();
string output = writer.ToString();
Assert.IsTrue(output.Contains("0.000000\t 0.000000\t 0.000000"));
}