public void TestWrite()
{
StringWriter strWriter = new StringWriter();
Mopac7Writer writer = new Mopac7Writer(strWriter);
var mol = new AtomContainer();
mol.Atoms.Add(new Atom("Cr"));
writer.Write(mol);
writer.Close();
Assert.IsTrue(strWriter.ToString().Contains("PM3"));
Assert.IsTrue(strWriter.ToString().Contains("Cr "));
Assert.IsTrue(strWriter.ToString().Contains("Generated by"));
}
public void TestChargedCompounds()
{
var mol = new AtomContainer();
IAtom aluminum = new Atom("Al");
aluminum.FormalCharge = +3;
mol.Atoms.Add(aluminum);
StringWriter strWriter = new StringWriter();
Mopac7Writer writer = new Mopac7Writer(strWriter);
writer.Write(mol);
writer.Close();
Assert.IsTrue(strWriter.ToString().Contains("CHARGE=3"));
}
public void TestWriteWithOptimizationFalse()
{
var mol = new AtomContainer();
mol.Atoms.Add(new Atom("Cr"));
StringWriter strWriter = new StringWriter();
Mopac7Writer writer = new Mopac7Writer(strWriter);
var customizations = new NameValueCollection();
customizations["optimize"] = "false";
writer.Listeners.Add(new PropertiesListener(customizations));
writer.Write(mol);
writer.Close();
Assert.IsFalse(strWriter.ToString().Contains("PRECISE"));
}
public void TestWriteWithCustomCommands()
{
var mol = new AtomContainer();
mol.Atoms.Add(new Atom("Cr"));
StringWriter strWriter = new StringWriter();
Mopac7Writer writer = new Mopac7Writer(strWriter);
var customizations = new NameValueCollection();
customizations["Commands"] = "THIS IS NOT GOING TO WORK";
writer.Listeners.Add(new PropertiesListener(customizations));
writer.Write(mol);
writer.Close();
Assert.IsTrue(strWriter.ToString().Contains("THIS IS NOT GOING TO WORK"));
}
public void TestAccepts()
{
Mopac7Writer reader = new Mopac7Writer(new StringWriter());
Assert.IsTrue(reader.Accepts(typeof(AtomContainer)));
}