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);
}
public void Setup()
{
_elementProvider = new MockElementProvider();
_residueProvider = new IupacAminoAcidProvider(_elementProvider);
_factory = new ProteoformGroupFactory(_elementProvider, _residueProvider);
var parser = new ResidXmlParser();
var modifications = parser.Parse(ResidXmlParserTest.GetResidFilePath()).ToArray();
_residLookup = ResidModificationLookup.CreateFromModifications(modifications.Where(x => x.Id == "AA0038" || x.Id == "AA0074"),
_elementProvider);
}
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);
}
