public void TestGetAtomicSoftness()
{
InductivePartialCharges ipc = new InductivePartialCharges();
double softness = ipc.GetAtomicSoftnessCore(mol, 0);
Assert.Fail("Not validated - need known values");
}
public void TestGetPaulingElectronegativities()
{
InductivePartialCharges ipc = new InductivePartialCharges();
double[] eneg = ipc.GetPaulingElectronegativities(mol, true);
long[] expected = { };
Assert.AreEqual(2.20, eneg[0], 0.01, "Error in C electronegativity");
Assert.AreEqual(3.28, eneg[1], 0.01, "Error in Cl electronegativity");
Assert.AreEqual(3.13, eneg[2], 0.01, "Error in Br electronegativity");
Assert.AreEqual(2.10, eneg[3], 0.01, "Error in H electronegativity");
Assert.AreEqual(3.20, eneg[4], 0.01, "Error in O electronegativity");
}
public void TestCalculateCharges_IAtomContainer()
{
double[] testResult = { 0.197, -0.492, 0.051, 0.099, 0.099 };
Vector3 c_coord = new Vector3(1.392, 0.0, 0.0);
Vector3 f_coord = new Vector3(0.0, 0.0, 0.0);
Vector3 h1_coord = new Vector3(1.7439615035767404, 1.0558845107302222, 0.0);
Vector3 h2_coord = new Vector3(1.7439615035767404, -0.5279422553651107, 0.914422809754875);
Vector3 h3_coord = new Vector3(1.7439615035767402, -0.5279422553651113, -0.9144228097548747);
var mol = builder.NewAtomContainer(); // molecule is CF
var c = builder.NewAtom("C");
mol.Atoms.Add(c);
c.Point3D = c_coord;
var f = builder.NewAtom("F");
mol.Atoms.Add(f);
f.Point3D = f_coord;
var h1 = builder.NewAtom("H");
mol.Atoms.Add(h1);
h1.Point3D = h1_coord;
var h2 = builder.NewAtom("H");
mol.Atoms.Add(h2);
h2.Point3D = h2_coord;
var h3 = builder.NewAtom("H");
mol.Atoms.Add(h3);
h3.Point3D = h3_coord;
mol.AddBond(mol.Atoms[0], mol.Atoms[1], BondOrder.Single); // 1
mol.AddBond(mol.Atoms[0], mol.Atoms[2], BondOrder.Single); // 1
mol.AddBond(mol.Atoms[0], mol.Atoms[3], BondOrder.Single); // 1
mol.AddBond(mol.Atoms[0], mol.Atoms[4], BondOrder.Single); // 1
InductivePartialCharges ipc = new InductivePartialCharges();
ipc.AssignInductivePartialCharges(mol);
for (int i = 0; i < mol.Atoms.Count; i++)
{
Assert.AreEqual(testResult[i],
(mol.Atoms[i].GetProperty <double>("InductivePartialCharge")), 0.1);
//Debug.WriteLine("CHARGE AT " + ac.GetAtomAt(i).Symbol + " " + ac.GetAtomAt(i).GetProperty("MMFF94charge"));
}
}
