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; }