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); }