public void TestGetAtomMassPercent()
{
Aminoacid aa = new Aminoacid();
aa.Initialize('G', "Glydddddd", 57.02147, 57.05, "Glycine", "C2H3NO", true, "", 2.1);
double atomCPercent = aa.GetAtomMassPercent(Atom.C);
Assert.AreEqual(Atom.C.MonoMass * 2 / aa.MonoMass, atomCPercent, 0.0001);
}
public void TestInitialize()
{
Aminoacid aa = new Aminoacid();
Assert.AreEqual(false, aa.Visible);
aa.Initialize('G', "Glydddddd", 57.02147, 57.05, "Glycine", "C2H3NO", true, "", 2.1);
Assert.AreEqual("Gly", aa.ThreeName);
Assert.AreEqual(57, aa.NominalMass);
Assert.AreEqual("G Gly 57.0215 57.05 Glycine C2H3NO", aa.ToString());
}
public AtomComposition GetPeptideAtomComposition(string sequence, string terminal)
{
var result = new AtomComposition(terminal);
foreach (char c in sequence)
{
Aminoacid aa = this.mAminoacids[c];
result.Add(aa.Composition);
}
return(result);
}
public void TestGetCarbonPercentAminoacid()
{
Aminoacids aas = new Aminoacids();
Aminoacid maxAA = aas.GetMaxCarbonPercentAminoacid();
Assert.AreEqual("Phe", maxAA.ThreeName);
Aminoacid minAA = aas.GetMinCarbonPercentAminoacid();
Assert.AreEqual("Cys", minAA.ThreeName);
}
public Aminoacid(Aminoacid source)
{
this.oneName = source.oneName;
this.threeName = source.threeName;
this.monoMass = source.monoMass;
this.averageMass = source.averageMass;
this.nominalMass = source.nominalMass;
this.description = source.description;
this.composition = new AtomComposition(source.ToString());
this.visible = source.visible;
this.codes = (string[])source.codes.Clone();
this.ExcahangableHAtom = source.ExcahangableHAtom;
}
public int AtomCount(string sequence, Atom atom)
{
int result = 0;
foreach (char c in sequence)
{
Aminoacid aa = this.mAminoacids[c];
if (aa.Composition.ContainsKey(atom))
{
result += aa.Composition[atom];
}
}
return(result);
}
public Aminoacid GetMinCarbonPercentAminoacid()
{
Aminoacid result = null;
double minCarbonPercent = 1.0;
for (int i = 0; i < 128; i++)
{
if (this[i].Visible)
{
double curCarbonPercent = this[i].GetAtomMassPercent(Atom.C);
if (curCarbonPercent < minCarbonPercent)
{
minCarbonPercent = curCarbonPercent;
result = this[i];
}
}
}
return(result);
}
public static double GetAverageMass(Aminoacid aa)
{
return(aa.AverageMass);
}
public static double GetMonoMass(Aminoacid aa)
{
return(aa.MonoMass);
}
