public CandidatePeak(GlycoLib.GlycanCompound argCompound, int argCharge, float argAdductMass, int argAdductNo, string argAdductLabel)
{
_glycanComposition = (GlycoLib.GlycanCompound)argCompound.Clone();
_charge = argCharge;
_adductMass = argAdductMass;
_adductNo = argAdductNo;
_adductLabel = argAdductLabel;
}
private void btnCalc_Click(object sender, EventArgs e)
{
int Hex = Convert.ToInt32(txtHex.Text);
int HexNac = Convert.ToInt32(txtHexNAc.Text);
int deHex = Convert.ToInt32(txtdeHex.Text);
int Sia = Convert.ToInt32(txtSia.Text);
if (txtAdduct.Text == "")
{
txtAdduct.Text = "0.0";
}
float Adduct = Convert.ToSingle(txtAdduct.Text);
GlycoLib.GlycanCompound Compound = new GlycoLib.GlycanCompound(HexNac, Hex, deHex, Sia, chkPermethylated.Checked, false, chkReducedReducingEnd.Checked, false, true);
//for (int i = 1; i <= _MaxCharge; i++)
//{
// foreach (float adductMass in _adductMass)
// {
// for (int j = 0; j <= _MaxCharge; j++)
// {
// _lstCandidatePeak.Add(new CandidatePeak(comp, i, adductMass, j));
// _candidateMzList.Add(_lstCandidatePeak[_lstCandidatePeak.Count - 1].TotalMZ);
// }
// }
//}
//Convert.ToSingle(_glycanComposition.MonoMass) + _adductMass * _adductNo + (_charge - _adductNo) * MassLib.Atoms.ProtonMass) / _charge
float ProtonMass = MassLib.Atoms.ProtonMass;
txtResult.Text = "";
for (int i = 1; i <= 5; i++)
{
txtResult.Text = txtResult.Text + "Z=" + i.ToString() + "\t";
for (int j = 0; j <= i; j++)
{
txtResult.Text = txtResult.Text + ((Compound.MonoMass + ProtonMass * (i - j) + Adduct * j) / i).ToString("0.0000") + "\t";
}
txtResult.Text = txtResult.Text + Environment.NewLine;;
}
}
private void btnCalc_Click(object sender, EventArgs e)
{
int Hex = Convert.ToInt32(txtHex.Text);
int HexNac = Convert.ToInt32(txtHexNAc.Text);
int deHex = Convert.ToInt32(txtdeHex.Text);
int Sia = Convert.ToInt32(txtSia.Text);
if (txtAdduct.Text == "")
{
txtAdduct.Text = "0.0";
}
float Adduct = Convert.ToSingle(txtAdduct.Text);
GlycoLib.GlycanCompound Compound = new GlycoLib.GlycanCompound(HexNac, Hex, deHex, Sia,chkPermethylated.Checked,false,chkReducedReducingEnd.Checked,false,true);
//for (int i = 1; i <= _MaxCharge; i++)
//{
// foreach (float adductMass in _adductMass)
// {
// for (int j = 0; j <= _MaxCharge; j++)
// {
// _lstCandidatePeak.Add(new CandidatePeak(comp, i, adductMass, j));
// _candidateMzList.Add(_lstCandidatePeak[_lstCandidatePeak.Count - 1].TotalMZ);
// }
// }
//}
//Convert.ToSingle(_glycanComposition.MonoMass) + _adductMass * _adductNo + (_charge - _adductNo) * MassLib.Atoms.ProtonMass) / _charge
float ProtonMass = MassLib.Atoms.ProtonMass;
txtResult.Text = "";
for (int i = 1; i <= 5; i++)
{
txtResult.Text =txtResult.Text+ "Z=" + i.ToString() +"\t";
for (int j = 0; j <= i; j++)
{
txtResult.Text = txtResult.Text + ((Compound.MonoMass + ProtonMass * (i-j) + Adduct * j) / i).ToString("0.0000") + "\t";
}
txtResult.Text = txtResult.Text + Environment.NewLine;;
}
}
public ScorePeak(COL.MassLib.MSPoint argMSPoint, GlycoLib.GlycanCompound argComposition)
{
_pt = argMSPoint;
_comp = argComposition;
}
public ScorePeak(COL.MassLib.MSPoint argMSPoint, GlycoLib.GlycanCompound argComposition)
{
_pt = argMSPoint;
_comp = argComposition;
}
