public void SingleFileMatching(object FileIDObj)
{
int FileID = (FileIDObj as IntArg).Arg;
//создаем список из
MGFFile File = Files[FileID];
List <MGFMatched> Matches = new List <MGFMatched>();
MGFMatched M;
for (int i = 0; i < File.Spectra.Count; i++)
{
M = new MGFMatched(File.Spectra[i]);
M.Index = i;
M.Origin = FileID;
Matches.Add(M);
}
//сортируем список по массам
Matches.Sort(new MGFMatched.MatchedByMass());
// пробегаемся по списку и матчим тех кто в пределах массы
for (int i = 0; i < Matches.Count; i++)
{
//отступаем
int First;
for (First = i; First >= 0; First--)
{
double Diff = (Math.Abs(Matches[First].Spectrum.mz - Matches[i].Spectrum.mz) /
Math.Max(Matches[First].Spectrum.mz, Matches[i].Spectrum.mz)) * 1000000.0;
if (Diff > PPMs)
{
break;
}
}
First++;
for (int j = First; j < Matches.Count; j++)
{
if (i == j)
{
continue;
}
if (Matches[i].Matched.Contains(Matches[j].Index) ||
Matches[j].Matched.Contains(Matches[i].Index))
{
continue;
}
double Diff = (Math.Abs(Matches[First].Spectrum.mz - Matches[j].Spectrum.mz) /
Math.Max(Matches[First].Spectrum.mz, Matches[j].Spectrum.mz)) * 1000000.0;
if (Diff > PPMs)
{
break;
}
MGFMatched IM = Matches[i];
MGFMatched JM = Matches[j];
int R = Match(ref IM, ref JM);
if (R > 0)
{
IM.Matched.Add(JM.Index);
}
if (R < 0)
{
JM.Matched.Add(IM.Index);
}
}
}
//Вытаскиваем за головку дерева. самые интенсивные - остальных уничтожаем
Matches.Sort(new MGFMatched.MatchedByWeight());
for (int i = 0; i < Matches.Count; i++)
{
if (Matches[i].Matched == null)
{
continue;
}
for (int j = i; j < Matches.Count; j++)
{
if (Matches[j].Matched == null)
{
continue;
}
if (Matches[i].Matched.Contains(Matches[j].Index))
{
Matches[i].Matched.AddRange(Matches[j].Matched);
Matches[j].Matched = null;
}
}
}
for (int i = Matches.Count - 1; i >= 0; i--)
{
if (Matches[i].Matched == null)
{
Matches.RemoveAt(i);
}
}
MatchedFiles[FileID] = Matches;
lock (ForCountLock){
ExecCount++;
}
return;
}
public void HorizontalMatching(object RTObj)
{
//границы поиска - в критической секции
double RT = (RTObj as DoubleArg).Arg;
int OperUpper = 0, OperLower = 0, SearchUpper = 0, SearchLower = 0;
lock (Limits){
if (RT - RTMin <= 0.0)
{
SearchLower = 1;
}
if (RT == 0.0)
{
OperLower = 1;
}
if (RT + RTMin > MaxRT)
{
OperUpper = Merged.Count - 1;
}
if (RT + RTMin + RTMin > MaxRT)
{
SearchUpper = Merged.Count - 1;
}
for (int i = 0; i < Merged.Count; i++)
{
if (SearchLower == 0 && Merged[i] != null && Merged[i].Spectrum.RT > RT - RTMin)
{
SearchLower = i;
}
if (OperLower == 0 && Merged[i] != null && Merged[i].Spectrum.RT > RT)
{
OperLower = i;
}
if (OperUpper == 0 && Merged[i] != null && Merged[i].Spectrum.RT > RT + RTMin)
{
OperUpper = i - 1;
}
if (SearchUpper == 0 && Merged[i] != null && Merged[i].Spectrum.RT > RT + RTMin + RTMin)
{
SearchUpper = i - 1;
break;
}
}
}
for (int i = OperLower; i < OperUpper; i++)
{
if (Merged[i] == null)
{
continue;
}
for (int j = SearchLower; j < SearchUpper; j++)
{
if (Merged[j] == null)
{
continue;
}
if (i == j)
{
continue;
}
MGFMatched Mi = Merged[i];
MGFMatched Mj = Merged[j];
int m = Match(ref Mi, ref Mj);
if (m == 0)
{
continue;
}
if (m > 0)
{
Merged[i].InterMatched.Add(Merged[j]);
Merged[i].InterMatched.AddRange(Merged[j].InterMatched);
Merged[j].InterMatched = null;
Merged[j] = null;
}
else
{
Merged[j].InterMatched.Add(Merged[i]);
Merged[j].InterMatched.AddRange(Merged[i].InterMatched);
Merged[i].InterMatched = null;
Merged[i] = null;
break;
}
}
}
lock (ForCountLock){
ExecCount++;
}
}
public int Match(ref MGFMatched First, ref MGFMatched Second)
{
//проверка по массе родительского иона
double F = (First.Spectrum.mz - 1.0078) * First.Spectrum.Charge;
double S = (Second.Spectrum.mz - 1.0078) * Second.Spectrum.Charge;
double Diff = (Math.Abs(F - S) / Math.Max(F, S)) * 1000000.0;
if (Diff > PPMs)
{
return(0);
}
//проверка по retention time
Diff = (Math.Max(First.Spectrum.RT, Second.Spectrum.RT) / 100) * RTPerc + RTMin;
if (Math.Abs(First.Spectrum.RT - Second.Spectrum.RT) > Diff)
{
return(0);
}
//проверка по совпадению фрагментов
int toCompF, toCompS;
if (MISignals > 0 && MISignals < First.Spectrum.Data.Count)
{
toCompF = MISignals;
}
else
{
toCompF = First.Spectrum.Data.Count;
}
if (MISignals > 0 && MISignals < Second.Spectrum.Data.Count)
{
toCompS = MISignals;
}
else
{
toCompS = Second.Spectrum.Data.Count;
}
int Count = 0;
for (int i = 0; i < toCompF; i++)
{
for (int j = 0; j < toCompS; j++)
{
if (Math.Abs(First.Spectrum.Data[i].Mass - Second.Spectrum.Data[j].Mass) < MS2Acc)
{
Count++;
}
}
}
if (Count < FrMatch)
{
return(0);
}
//Замер интенсивностей
if (First.Weight > Second.Weight)
{
return(1);
}
else
{
return(-1);
}
}
