public void TestCalculate_RDFWeightFunction()
{
RDFCalculator calculator = new RDFCalculator(0.0, 5.0, 0.1, 0.0, Returns1);
AtomContainer h2mol = new AtomContainer();
Atom h1 = new Atom("H")
{
Point3D = new Vector3(-0.5, 0.0, 0.0)
};
Atom h2 = new Atom("H")
{
Point3D = new Vector3(0.5, 0.0, 0.0)
};
h2mol.Atoms.Add(h1);
h2mol.Atoms.Add(h2);
double[] rdf1 = calculator.Calculate(h2mol, h1);
double[] rdf2 = calculator.Calculate(h2mol, h2);
// test whether the double array length is ok
Assert.AreEqual(51, rdf1.Length);
// test whether the RDFs are identical
Assert.AreEqual(rdf1.Length, rdf2.Length);
for (int i = 0; i < rdf1.Length; i++)
{
Assert.AreEqual(rdf1[i], rdf2[i], 0.00001);
}
}
public void TestRDFCalculator_double_double_double_double_RDFWeightFunction()
{
RDFCalculator calculator = new RDFCalculator(0.0, 5.0, 0.1, 0.0, Returns1);
Assert.IsNotNull(calculator);
}
public void TestRDFCalculator_double_double_double_double()
{
RDFCalculator calculator = new RDFCalculator(0.0, 5.0, 0.1, 0.0);
Assert.IsNotNull(calculator);
}
