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);
}
public void Calculate()
{
var calc = new EmassCalculator(@"../../../data/ISOTOPE.DAT");
EmassProfileBuilder builder = new EmassProfileBuilder();
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 2, 4);
Console.WriteLine("light");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition heavy = new AtomComposition("(C13)6(N15)4C39H73N9O13");
var resH = builder.GetProfile(heavy, 2, 4);
Console.WriteLine("heavy");
foreach (var r in resH)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
}
public void Calculate()
{
var calc = new EmassCalculator(@TestContext.CurrentContext.TestDirectory + "/../../../data//ISOTOPE.DAT");
EmassProfileBuilder builder = new EmassProfileBuilder();
AtomComposition light = new AtomComposition("C45H73N13O13");
var res = builder.GetProfile(light, 2, 4);
Console.WriteLine("light");
foreach (var r in res)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
AtomComposition heavy = new AtomComposition("(C13)6(N15)4C39H73N9O13");
var resH = builder.GetProfile(heavy, 2, 4);
Console.WriteLine("heavy");
foreach (var r in resH)
{
Console.WriteLine("{0:0.0000}\t{1:0.000000}", r.Mz, r.Intensity);
}
}
public EmassProfileBuilder(string isotopeDat)
{
this.calculator = new EmassCalculator(isotopeDat);
}
