public MatchedGlycanPeak(int argScanNum, double argTime, MSPeak argPeak, GlycanCompound argGlycanComp)
{
_ScanNum = argScanNum;
_Time = argTime;
_MSPeak = argPeak;
_glycanComposition = argGlycanComp;
}
public int CompareTo(object obj)
{
if (obj is GlycanCompound)
{
GlycanCompound p2 = (GlycanCompound)obj;
return(_MonoMass.CompareTo(p2.MonoMass));
}
else
{
throw new ArgumentException("Object is not a Compound.");
}
}
private void button1_Click(object sender, EventArgs e)
{
COL.MassLib.ThermoRawReader raw = new COL.MassLib.ThermoRawReader(@"E:\Dropbox\Chuan-Yih\PerMethQuant\RiboB_7plex_05302014.raw");
COL.MassLib.MSScan scan1 = raw.ReadScan(846);
//COL.MassLib.MSScan scan2 = raw.ReadScan(415);
GlycanCompound CP1 = new GlycanCompound(5,6,0 ,2,false,false,false,false,true);
CP1.isHuman = true;
CP1.LabelingTag = enumLabelingTag.DRAG_Light;
double a = COL.MassLib.MassUtility.GetMassPPM(CP1.MonoMass,2748.063);
}
public static float GetGlycanAVGMass(GlycanCompound argGlycanComp)
{
float Mass = 0.0f;
Mass = argGlycanComp.NoOfHex * _HexAVG +
argGlycanComp.NoOfHexNAc * _HexNAcAVG +
argGlycanComp.NoOfDeHex * _DeHexAVG;
if (argGlycanComp.isHuman)
{
Mass = Mass + argGlycanComp.NoOfSia * _NeuAcAVG;
}
else
{
Mass = Mass + argGlycanComp.NoOfSia * _NeuGcAVG;
}
return Mass;
}
public static float GetGlycanAVGMass(GlycanCompound argGlycanComp)
{
float Mass = 0.0f;
Mass = argGlycanComp.NoOfHex * _HexAVG +
argGlycanComp.NoOfHexNAc * _HexNAcAVG +
argGlycanComp.NoOfDeHex * _DeHexAVG;
if (argGlycanComp.isHuman)
{
Mass = Mass + argGlycanComp.NoOfSia * _NeuAcAVG;
}
else
{
Mass = Mass + argGlycanComp.NoOfSia * _NeuGcAVG;
}
return(Mass);
}
public List <float> GetFragmentMassList()
{
if (_fragment == null)
{
_fragment = FragementGlycanTree(_tree);
}
List <float> _fragmentMz = new List <float>();
foreach (GlycanTreeNode t in _fragment)
{
GlycanCompound comp = new GlycanCompound(t.NoOfHexNac, t.NoOfHex, t.NoOfDeHex, t.NoOfNeuAc);
if (!_fragmentMz.Contains(GlycanMass.GetGlycanMasswithCharge(comp, _tree.Charge)))
{
_fragmentMz.Add(GlycanMass.GetGlycanMasswithCharge(t.GlycanType, _tree.Charge));
}
}
return(_fragmentMz);
}
public static float GetGlycanAVGMasswithCharge(GlycanCompound argGlycanComp, int argCharge)
{
return (float)((GetGlycanAVGMass(argGlycanComp) + MassLib.Atoms.ProtonMass * argCharge) / argCharge);
}
public static float GetGlycanAVGMasswithCharge(GlycanCompound argGlycanComp, int argCharge)
{
return((float)((GetGlycanAVGMass(argGlycanComp) + MassLib.Atoms.ProtonMass * argCharge) / argCharge));
}