public void FirstSearch(List <QPeptide> Peptides)
{
double RTPercDelta = Program.Processor.RTErrorProc / 100.0;
double RTMinutesDelta = Program.Processor.RTErrorMinutes;
double rtMAX, rtMIN;
int Progress = 0;
for (int i1 = 0; i1 < Peptides.Count; i1++)
{
QPeptide data = Peptides[i1];
if ((int)(((double)i1 / (double)Peptides.Count) * 100.0) > Progress)
{
Progress = (int)(((double)i1 / (double)Peptides.Count) * 100.0);
iLog.RepProgress(Progress);
}
if (data.Sequence != null)
{
data.TheorIsotopeRatio = AveragineIsotopicScore((data.MascotMZ - 1) * data.Charge);
//data.TheorIsotopeRatio = IsotopicScore(data.Sequence);
}
else
{
data.TheorIsotopeRatio = AveragineIsotopicScore((data.MascotMZ - 1) * data.Charge);
}
rtMAX = data.MascotRT * (1 + RTPercDelta) + RTMinutesDelta;
rtMIN = data.MascotRT * (1 - RTPercDelta) - RTMinutesDelta;
data.Match = MSFile.FindBestScore(data.MascotMZ, data.Charge, data.TheorIsotopeRatio, rtMIN, rtMAX);
}
}
public void LoadMascots(List <QPeptide> Mascots)
{
iLog.Log("Loading Mascot Peptides");
iLog.RepProgress(0);
SQLiteCommand Select = new SQLiteCommand(
"Select MascotScan, MascotMZ, MascotScore, MascotRT, TheorIsoRatio, Charge, " +
"IPI, ipis, Sequence, Peptides, ModDesc, ModMass, [Case] From Mascots " +
"Order by IPI", con);
SQLiteDataReader Reader = Select.ExecuteReader();
while (Reader.Read())
{
QPeptide Pept = new QPeptide();
Pept.MascotScan = Reader.GetInt32(0);
Pept.MascotMZ = Reader.GetDouble(1);
Pept.MascotScore = Reader.GetDouble(2);
Pept.MascotRT = Reader.GetDouble(3);
Pept.TheorIsotopeRatio = Reader.GetDouble(4);
Pept.Charge = Reader.GetInt32(5);
Pept.IPI = Reader.GetString(6);
//Pept.IPIs = Reader.GetString(7);
Pept.Sequence = Reader.GetString(8);
Pept.peptides = Reader.GetInt32(9);
Pept.ModDesk = Reader.GetString(10);
Pept.ModMass = Reader.GetDouble(11);
Pept.Case = Reader.GetString(12);
Mascots.Add(Pept);
}
}
public void LoadAllMSMS(List <QPeptide> AllMSMS)
{
iLog.Log("Loading All MS/MS Entries");
iLog.RepProgress(0);
SQLiteCommand Select = new SQLiteCommand(
"Select MascotScan, MascotMZ, MascotScore, MascotRT, TheorIsoRatio, Charge, " +
"IPI, ipis, Sequence, Peptides, ModDesc, ModMass, [Case] From AllMSMS " +
"Order by IPI", con);
SQLiteDataReader Reader = Select.ExecuteReader();
int Count = 0;
while (Reader.Read())
{
QPeptide Pept = new QPeptide();
Pept.MascotScan = Reader.GetInt32(0);
Pept.MascotMZ = Reader.GetDouble(1);
Pept.MascotScore = Reader.GetDouble(2);
Pept.MascotRT = Reader.GetDouble(3);
Pept.TheorIsotopeRatio = Reader.GetDouble(4);
Pept.Charge = Reader.GetInt32(5);
Pept.IPI = Reader.IsDBNull(6) ? "" : Reader.GetString(6);
//Pept.IPIs = Reader.GetString(7);
Pept.Sequence = Reader.IsDBNull(8) ? "" : Reader.GetString(8);
Pept.peptides = Reader.GetInt32(9);
Pept.ModDesk = Reader.GetString(10);
Pept.ModMass = Reader.GetDouble(11);
Pept.Case = Reader.GetString(12);
AllMSMS.Add(Pept);
Count++;
//if (Count%100 == 0){
// iLog.RepProgress(Count*100/Reader.RecordsAffected);
//}
}
}