public void FormalChargeTest() { var parser = new ResidXmlParser(); var modifications = parser.Parse(GetResidFilePath()).ToList(); ResidModification r74 = modifications.Single(x => x.Id == "AA0074"); Assert.AreEqual(1, r74.FormalCharge); //Assert.AreEqual(42.04695, r74.GetDeltaMass(MassType.Monoisotopic), 0.0001); }
private void SetupResid() { var parser = new ResidXmlParser(); ResidModification[] modifications = parser.Parse(ResidXmlParserTest.GetResidFilePath()).ToArray(); _resid38 = modifications.Single(x => x.Id == "AA0038"); //_residLookup = ResidModificationLookup.CreateFromModifications(new[] { _resid38 }, // _elementProvider); _residLookup = ResidModificationLookup.CreateFromModifications(modifications, _elementProvider); }
public void TwoCorrectionBlocksTest() { var parser = new ResidXmlParser(); var modifications = parser.Parse(GetResidFilePath()).ToList(); ResidModification r1 = modifications.Single(x => x.Id == "AA0001"); Assert.IsFalse(r1.DiffAverageMass.HasValue); ResidModification r21 = modifications.Single(x => x.Id == "AA0021"); Assert.IsTrue(r21.DiffAverageMass.HasValue); Assert.AreEqual(r21.DiffAverageMass.Value, 28.01, 0.0001); ResidModification r42 = modifications.Single(x => x.Id == "AA0042"); Assert.IsTrue(r42.DiffMonoisotopicMass.HasValue); Assert.AreEqual(r42.DiffMonoisotopicMass.Value, 42.010565, 0.0001); }
public void BasicTest() { var parser = new ResidXmlParser(); var modifications = parser.Parse(GetResidFilePath()).ToList(); ResidModification r42 = modifications.Single(x => x.Id == "AA0042"); Assert.IsNotNull(r42); Assert.AreEqual("N-acetyl-L-aspartic acid", r42.Name); Assert.AreEqual("C 6 H 8 N 1 O 4", r42.Formula); Assert.AreEqual(158.13, r42.AverageMass); Assert.AreEqual(158.045333, r42.MonoisotopicMass); Assert.AreEqual("C 2 H 2 N 0 O 1", r42.DiffFormula); Assert.AreEqual(42.04, r42.DiffAverageMass); Assert.AreEqual(42.010565, r42.DiffMonoisotopicMass); Assert.AreEqual('D', r42.Origin); Assert.AreEqual(Terminus.N, r42.Terminus); Assert.AreEqual("N-acetylaspartate", r42.SwissprotTerm); }