public void TestConfigureUnSetProperties()
{
IAtom atom = new Atom(ChemicalElement.C);
IAtomType atomType = new AtomType(ChemicalElement.C)
{
ExactMass = 12.0
};
AtomTypeManipulator.ConfigureUnsetProperties(atom, atomType);
Assert.AreEqual(12.0, atom.ExactMass.Value, 0.1);
}
public void TestConfigure_IAtom_IAtomType()
{
IAtom atom = new Atom(ChemicalElement.C);
IAtomType atomType = new AtomType(ChemicalElement.C)
{
IsHydrogenBondAcceptor = true
};
AtomTypeManipulator.Configure(atom, atomType);
Assert.AreEqual(atomType.IsHydrogenBondAcceptor, atom.IsHydrogenBondAcceptor);
}
public void UnknownAtomTypeDoesNotModifyProperties()
{
IAtom atom = new Atom(ChemicalElement.C);
IAtomType atomType = new AtomType(ChemicalElement.R)
{
AtomTypeName = "X"
};
AtomTypeManipulator.Configure(atom, atomType);
Assert.AreEqual("C", atom.Symbol);
Assert.AreEqual(6, atom.AtomicNumber);
}
public void TestConfigure_IAtom_Null()
{
var atom = new Atom(ChemicalElement.C);
IAtomType atomType = null;
try
{
AtomTypeManipulator.Configure(atom, atomType);
Assert.Fail();
}
catch (ArgumentNullException)
{
}
}
public void AromaticitySetIfForType()
{
IAtom atom = new Atom(ChemicalElement.C)
{
IsAromatic = false
};
IAtomType atomType = new AtomType(ChemicalElement.R)
{
IsAromatic = true,
AtomTypeName = "C.am"
};
AtomTypeManipulator.Configure(atom, atomType);
Assert.IsTrue(atom.IsAromatic);
}
public void AromaticityIsNotOverwritten()
{
IAtom atom = new Atom(ChemicalElement.C)
{
IsAromatic = true
};
IAtomType atomType = new AtomType(ChemicalElement.R)
{
IsAromatic = false,
AtomTypeName = "C.sp3"
};
AtomTypeManipulator.Configure(atom, atomType);
Assert.IsTrue(atom.IsAromatic);
}
