public void ModificationWithMultiplePossibilitiesTest()
{
var m = new ModificationWithMultiplePossibilitiesCollection("My Iso Mod", ModificationSites.E);
m.AddModification(new OldSchoolModification(1, "My Mod1a", ModificationSites.E));
m.AddModification(new OldSchoolModification(2, "My Mod2b", ModificationSites.E));
Assert.AreEqual(2, m.Count);
Assert.AreEqual("My Mod2b", m[1].Name);
Assert.Throws <ArgumentException>(() => { m.AddModification(new OldSchoolModification(1, "gg", ModificationSites.R)); }, "Unable to add a modification with sites other than ModificationSites.E");
Assert.IsTrue(m.Contains(new OldSchoolModification(2, "My Mod2b", ModificationSites.E)));
double kk = 0;
IEnumerable a = m;
foreach (var b in a)
{
kk += (b as OldSchoolModification).MonoisotopicMass;
}
Assert.AreEqual(3, kk);
}
public void GenerateIsotopologues()
{
Peptide pep = new Peptide("DERLEK");
var a = pep.GenerateAllModificationCombinations().ToArray();
Assert.AreEqual(0, a.Count());
var i = new ModificationWithMultiplePossibilitiesCollection("My Iso Mod", ModificationSites.E);
i.AddModification(new OldSchoolModification(1, "My Mod1a", ModificationSites.E));
i.AddModification(new OldSchoolModification(2, "My Mod2b", ModificationSites.E));
pep.SetModification(i);
var i2 = new ModificationWithMultiplePossibilitiesCollection("My Iso Mod2", ModificationSites.R);
i2.AddModification(new OldSchoolModification(1, "My Mod2a", ModificationSites.R));
i2.AddModification(new OldSchoolModification(2, "My Mod2b", ModificationSites.R));
i2.AddModification(new OldSchoolModification(3, "My Mod2c", ModificationSites.R));
pep.SetModification(i2);
a = pep.GenerateAllModificationCombinations().ToArray();
// Only 6 and not 12, because in the first modification, it is one choice that is substituted across all modification sites
Assert.AreEqual(6, a.Count());
}
