private Pattern DoGetProfile(AtomComposition ac, int charge)
{
AtomComposition ac2;
if (charge == 0)
{
ac2 = ac;
}
else
{
ac2 = new AtomComposition(ac.GetFormula());
ac2[Atom.H] = ac2[Atom.H] + charge;
}
var result = calculator.Calculate(ac2, 0, charge);
return(result);
}
public void TestInitializeData()
{
var calc = new EmassCalculator(@"../../../data/ISOTOPE.DAT");
var fm = "C6H10";
var result = calc.Calculate(fm, 0, 0);
//result.ForEach(m => Console.WriteLine("{0:0.000000}\t{1:0.000000}", m.Mz, m.Intensity));
Assert.AreEqual(82.078250, result[0].Mz, 0.00001);
Assert.AreEqual(0.93641, result[0].Intensity, 0.00001);
Assert.AreEqual(83.08166, result[1].Mz, 0.00001);
Assert.AreEqual(0.06185, result[1].Intensity, 0.00001);
Assert.AreEqual(84.08508, result[2].Mz, 0.00001);
Assert.AreEqual(0.00171, result[2].Intensity, 0.00001);
Assert.AreEqual(85.08854, result[3].Mz, 0.00001);
Assert.AreEqual(0.00003, result[3].Intensity, 0.00001);
}
public void TestInitializeData()
{
var calc = new EmassCalculator(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT");
var fm = "C6H10";
var result = calc.Calculate(fm, 0, 0);
//result.ForEach(m => Console.WriteLine("{0:0.000000}\t{1:0.000000}", m.Mz, m.Intensity));
Assert.AreEqual(82.078250, result[0].Mz, 0.00001);
Assert.AreEqual(0.93641, result[0].Intensity, 0.00001);
Assert.AreEqual(83.08166, result[1].Mz, 0.00001);
Assert.AreEqual(0.06185, result[1].Intensity, 0.00001);
Assert.AreEqual(84.08508, result[2].Mz, 0.00001);
Assert.AreEqual(0.00171, result[2].Intensity, 0.00001);
Assert.AreEqual(85.08854, result[3].Mz, 0.00001);
Assert.AreEqual(0.00003, result[3].Intensity, 0.00001);
}