public QPeptide()
{
Matches = null;
RefMatch = null;
RefNumberMatch = null;
AlreadySearched = false;
}
public PeptidePair(QPeptide Pept, int Left, int Right)
{
Ratio = 0.0;
ESIFactor = 1.0;
MaxConv = 0.0;
Shift = 0.0;
Peptide = Pept;
if (Pept.Matches[Left] != null)
{
LeftMatch = new QMatch(Pept.Matches[Left]);
}
else
{
LeftMatch = null;
}
if (Pept.Matches[Right] != null)
{
//RightMatch - не меняется - поэтому может быть представлен ссылкой в основной экземпляр данных
RightMatch = Pept.Matches[Right];
}
else
{
RightMatch = null;
}
}
public override string ToString()
{
string comment;
QMatch Match;
if (Matches == null || RefMatch == null)
{
Match = new QMatch();
comment = "ERROR: No main peak";
}
else
{
Match = RefMatch;
comment = "";
if (ModMass != 0.0)
{
comment = ModDesk;
}
}
QMatch Refs;
if (RefNumberMatch == null)
{
Refs = new QMatch();
}
else
{
Refs = RefNumberMatch;
}
string Out =
((ReportString[0] != '1')?"":String.Format("{0:20} \t", (Sequence ?? "NOSEQUENCE"))) +
((ReportString[1] != '1')?"":String.Format("{0:f4}\t", MascotRT)) +
((ReportString[2] != '1')?"":String.Format("{0:f4}\t", Match.ApexRT)) +
((ReportString[3] != '1')?"":String.Format("{0:F6}\t", Match.RTDisp)) +
((ReportString[4] != '1')?"":String.Format("{0}\t", Match.Shift)) +
((ReportString[5] != '1')?"":String.Format("{0}\t", Match.MaxConv)) +
((ReportString[6] != '1')?"":String.Format("{0}\t", Match.RTDisp / Refs.RTDisp)) +
((ReportString[7] != '1')?"":String.Format("{0:f4}\t", Match.LongESICoef)) +
((ReportString[8] != '1')?"":String.Format("{0:f2}\t", Match.Score)) +
((ReportString[9] != '1')?"":String.Format("{0}\t", Refs.Score)) +
((ReportString[10] != '1')?"":String.Format("{0}\t", Math.Log10(Match.Score))) +
((ReportString[11] != '1')?"":String.Format("{0}\t", Math.Log10(Refs.Score))) +
((ReportString[12] != '1')?"":String.Format("{0:f2}\t", Match.ApexScore)) +
((ReportString[13] != '1')?"":String.Format("{0:f5}\t", MascotMZ)) +
((ReportString[14] != '1')?"":String.Format("{0:f5}\t", Match.ApexMZ)) +
((ReportString[15] != '1')?"":String.Format("{0}\t", Charge)) +
((ReportString[16] != '1')?"":String.Format("{0}\t", PI)) +
((ReportString[17] != '1')?"":String.Format("{0}\t", Match.MSMatches == null?0:Match.MSMatches.Count - 2)) +
((ReportString[18] != '1')?"":String.Format("{0}\t", (IPI ?? "NOPROTEIN"))) +
((ReportString[19] != '1')?"":String.Format("{0:f2}\t", MascotScore)) +
((ReportString[20] != '1')?"":String.Format("{0:f5}\t", ModMass)) +
((ReportString[21] != '1')?"":String.Format("{0:f5}\t", Match.IsotopeRatio)) +
((ReportString[22] != '1')?"":String.Format("{0:f5}\t", TheorIsotopeRatio)) +
((ReportString[23] != '1')?"":String.Format("{0}", comment));
// Out = String.Format("{0}\t{1}\t"+Out,RTNumber,MascotScan);
return(Out);
}
public QMatch(QMatch Match)
{
ApexRT = Match.ApexRT;
ApexScore = Match.ApexScore;
ApexMZ = Match.ApexMZ;
ApexIndex = Match.ApexIndex;
Score = Match.Score;
RTDisp = Match.RTDisp;
IsotopeRatio = Match.IsotopeRatio;
MaxConv = Match.MaxConv;
Shift = Match.Shift;
LongESICoef = Match.LongESICoef;
if (Match.MSMatches != null)
{
MSMatches = new List <MSMatch>();
MSMatch MS;
for (int i = 0; i < Match.MSMatches.Count; i++)
{
MS = new MSMatch(Match.MSMatches[i]);
MSMatches.Add(MS);
}
}
else
{
MSMatches = null;
}
}
public static double CalcMaxConv(QMatch Match1, QMatch Match2, ref double Shift)
{
//с шагом в 1 секунду пробегаем весь диапазон
//первый нужно сместить так чтобы последняя точка первого приходилась на первую точку второго
double FirstShift = Match2.MSMatches[0].RT - Match1.MSMatches[Match1.MSMatches.Count - 1].RT;
double LastShift = Match2.MSMatches[Match2.MSMatches.Count - 1].RT - Match1.MSMatches[0].RT;
double ShiftForMax = 0.0;
double MaxConv = 0.0;
for (double CurrShift = FirstShift; CurrShift <= LastShift; CurrShift += (1.0 / 60.0))
{
double Conv = QMatch.Convolution(Match1, Match2, CurrShift);
if (Conv > MaxConv)
{
MaxConv = Conv;
ShiftForMax = CurrShift;
}
}
//с шагом в одну десятую секунды
FirstShift = ShiftForMax - 1.0 / 60.0;
LastShift = ShiftForMax + 1.0 / 60.0;
MaxConv = 0.0;
for (double CurrShift = FirstShift; CurrShift <= LastShift; CurrShift += (1.0 / 600.0))
{
double Conv = QMatch.Convolution(Match1, Match2, CurrShift);
if (Conv > MaxConv)
{
MaxConv = Conv;
ShiftForMax = CurrShift;
}
}
//с шагом в одну сотую секунды
FirstShift = ShiftForMax - 1.0 / 600.0;
LastShift = ShiftForMax + 1.0 / 600.0;
MaxConv = 0.0;
for (double CurrShift = FirstShift; CurrShift <= LastShift; CurrShift += (1.0 / 6000.0))
{
double Conv = QMatch.Convolution(Match1, Match2, CurrShift);
if (Conv > MaxConv)
{
MaxConv = Conv;
ShiftForMax = CurrShift;
}
}
Shift = ShiftForMax;
return(MaxConv);
}
public void CutTails(QMatch Ext)
{
//упрощенная версия - от апекса
double Shift = ApexRT - Ext.ApexRT;
//double Shift = -Ext.Shift;
int CutOff, i;
if (MSMatches == null || Ext.MSMatches == null)
{
return;
}
//сортируем
//передние хвосты
if (MSMatches[0].RT - Shift > Ext.MSMatches[0].RT)
{
//наш хвост короче
for (i = 1; i < Ext.MSMatches.Count; i++)
{
if (MSMatches[0].RT - Shift < Ext.MSMatches[i].RT)
{
break;
}
}
if (i < Ext.MSMatches.Count)
{
//Ext.MSMatches.RemoveRange(0,i-1);
////ноль будет объявлен там же где и ноль у образца
//Temp = ((MSMatches[0].RT - Shift) - Ext.MSMatches[i-1].RT)/2;
//Ext.MSMatches[i-1].RT = MSMatches[0].RT - Shift;
//Ext.MSMatches[i].RT = Ext.MSMatches[i].RT + Temp;
CutOff = (Math.Abs(MSMatches[0].RT - Shift - Ext.MSMatches[i].RT) < Math.Abs(MSMatches[0].RT - Shift - Ext.MSMatches[i - 1].RT))?i:i - 1;
//Ext.MSMatches.RemoveRange(0,CutOff); - предидущее
if (CutOff > 0)
{
Ext.MSMatches[CutOff - 1].Score = 0.0;
Ext.MSMatches.RemoveRange(0, CutOff - 1);
}
}
}
else
{
//их хвост короче
for (i = 1; i < MSMatches.Count; i++)
{
if (Ext.MSMatches[0].RT + Shift < MSMatches[i].RT)
{
break;
}
}
if (i < MSMatches.Count)
{
CutOff = (Math.Abs(MSMatches[i].RT - Shift - Ext.MSMatches[0].RT) < Math.Abs(MSMatches[i - 1].RT - Shift - Ext.MSMatches[0].RT))?i:i - 1;
//MSMatches.RemoveRange(0,CutOff);- предидущее
if (CutOff > 0)
{
MSMatches[CutOff - 1].Score = 0.0;
MSMatches.RemoveRange(0, CutOff - 1);
}
}
}
//задние хвосты
int IntCount = MSMatches.Count - 1;
int ExtCount = Ext.MSMatches.Count - 1;
if (MSMatches[IntCount].RT - Shift < Ext.MSMatches[ExtCount].RT)
{
//наш хвост короче
for (i = ExtCount - 1; i >= 0; i--)
{
if (MSMatches[IntCount].RT - Shift > Ext.MSMatches[i].RT)
{
break;
}
}
if (i >= 0)
{
CutOff = (Math.Abs(MSMatches[IntCount].RT - Shift - Ext.MSMatches[i].RT) < Math.Abs(MSMatches[IntCount].RT - Shift - Ext.MSMatches[i + 1].RT))?i:i + 1;
//Ext.MSMatches.RemoveRange(CutOff+1, ExtCount-CutOff); - предыдущее
if (CutOff < Ext.MSMatches.Count - 1)
{
Ext.MSMatches[CutOff + 1].Score = 0.0;
Ext.MSMatches.RemoveRange(CutOff + 2, ExtCount - CutOff - 1);
}
}
}
else
{
//их хвост короче
for (i = IntCount - 1; i >= 0; i--)
{
if (Ext.MSMatches[ExtCount].RT + Shift > MSMatches[i].RT)
{
break;
}
}
if (i >= 0)
{
CutOff = (Math.Abs(MSMatches[i].RT - Shift - Ext.MSMatches[ExtCount].RT) < Math.Abs(MSMatches[i + 1].RT - Shift - Ext.MSMatches[ExtCount].RT))?i:i + 1;
//MSMatches.RemoveRange(CutOff+1, IntCount-CutOff);- предыдущее
if (CutOff < MSMatches.Count - 1)
{
MSMatches[CutOff + 1].Score = 0.0;
MSMatches.RemoveRange(CutOff + 2, IntCount - CutOff - 1);
}
}
}
this.Estimate(IsotopeRatio);
Ext.Estimate(Ext.IsotopeRatio);
}
public static double Convolution(QMatch Match1, QMatch Match2, double Shift)
{
QMatch MatchTemp = null;
//ставим первой ту что начинается раньше
double Shift1 = Shift;
double Shift2 = 0.0;
if (Match1.MSMatches[0].RT + Shift1 >= Match2.MSMatches[0].RT)
{
MatchTemp = Match1;
Match1 = Match2;
Match2 = MatchTemp;
Shift2 = Shift;
Shift1 = 0.0;
}
if (Match1.MSMatches[Match1.MSMatches.Count - 1].RT + Shift1 <= Match2.MSMatches[0].RT + Shift2)
{
return(0.0);
}
List <Intervs> Ints = new List <Intervs>();
Intervs Interv;
int i1 = 0, i2 = 0;
double max1 = 0.0, max2 = 0.0;
double sum1 = 0.0, sum2 = 0.0;
//первый цикл - один QMatch активен
//убираем влияние временного коэффициэнта
for (i1 = 0; i1 < Match1.MSMatches.Count; i1++)
{
Match1.MSMatches[i1].Score = Match1.MSMatches[i1].Score / Match1.MSMatches[i1].TimeCoeff;
}
for (i2 = 0; i2 < Match2.MSMatches.Count; i2++)
{
Match2.MSMatches[i2].Score = Match2.MSMatches[i2].Score / Match2.MSMatches[i2].TimeCoeff;
}
i1 = 0; i2 = 0;
do
{
Interv = new Intervs();
Interv.RT = Match1.MSMatches[i1].RT + Shift1;
Interv.Value1 = Match1.MSMatches[i1].Score;
Interv.Value2 = 0.0;
Ints.Add(Interv);
max1 = Match1.MSMatches[i1].Score > max1 ? Match1.MSMatches[i1].Score : max1;
sum1 += Match1.MSMatches[i1].Score * Match1.MSMatches[i1].TimeCoeff;
i1++;
}while (Match1.MSMatches[i1].RT + Shift1 < Match2.MSMatches[0].RT + Shift2);
//средний цикл - оба активны
do
{
//считаем значения в точках
Interv = new Intervs();
if (Match1.MSMatches[i1].RT + Shift1 < Match2.MSMatches[i2].RT + Shift2)
{
max1 = Match1.MSMatches[i1].Score > max1 ? Match1.MSMatches[i1].Score : max1;
sum1 += Match1.MSMatches[i1].Score * Match1.MSMatches[i1].TimeCoeff;
Interv.RT = Match1.MSMatches[i1].RT + Shift1;
Interv.Value1 = Match1.MSMatches[i1].Score;
//аппроксимированные значения
double RTRatio = ((Match1.MSMatches[i1].RT + Shift1) - (Match2.MSMatches[i2 - 1].RT + Shift2)) /
((Match2.MSMatches[i2].RT + Shift2) - (Match2.MSMatches[i2 - 1].RT + Shift2));
Interv.Value2 = Match2.MSMatches[i2 - 1].Score +
RTRatio * (Match2.MSMatches[i2].Score - Match2.MSMatches[i2 - 1].Score);
i1++;
if (i1 >= Match1.MSMatches.Count)
{
break;
}
}
else
{
max2 = Match2.MSMatches[i2].Score > max2 ? Match2.MSMatches[i2].Score : max2;
sum2 += Match2.MSMatches[i2].Score * Match2.MSMatches[i2].TimeCoeff;
Interv.RT = Match2.MSMatches[i2].RT + Shift2;
Interv.Value2 = Match2.MSMatches[i2].Score;
//аппроксимированные значения
double RTRatio = ((Match2.MSMatches[i2].RT + Shift2) - (Match1.MSMatches[i1 - 1].RT + Shift1)) /
((Match1.MSMatches[i1].RT + Shift1) - (Match1.MSMatches[i1 - 1].RT + Shift1));
Interv.Value1 = Match1.MSMatches[i1 - 1].Score +
RTRatio * (Match1.MSMatches[i1].Score - Match1.MSMatches[i1 - 1].Score);
i2++;
}
Ints.Add(Interv);
}while(((Match1.MSMatches[i1 - 1].Score > 0.0) || (max1 == 0.0)) && //мы только что обработали нулевую точку с дальнего конца
((Match2.MSMatches[i2 - 1].Score > 0.0) || (max2 == 0.0))); //пройдена хотя по одной значащей точке в Match1 и Match2
//последний цикл - опять только один активен
if (i1 == Match1.MSMatches.Count)
{
//остался только второй
for ( ; i2 < Match2.MSMatches.Count; i2++)
{
Interv = new Intervs();
Interv.RT = Match2.MSMatches[i2].RT + Shift2;
Interv.Value1 = 0.0;
Interv.Value2 = Match2.MSMatches[i2].Score;
Ints.Add(Interv);
max2 = Match2.MSMatches[i2].Score > max2 ? Match2.MSMatches[i2].Score : max2;
sum2 += Match2.MSMatches[i2].Score * Match2.MSMatches[i2].TimeCoeff;
}
}
else
{
//остался только первый
for ( ; i1 < Match1.MSMatches.Count; i1++)
{
Interv = new Intervs();
Interv.RT = Match1.MSMatches[i1].RT + Shift1;
Interv.Value1 = Match1.MSMatches[i1].Score;
Interv.Value2 = 0.0;
Ints.Add(Interv);
max1 = Match1.MSMatches[i1].Score > max1 ? Match1.MSMatches[i1].Score : max1;
sum1 += Match1.MSMatches[i1].Score * Match1.MSMatches[i1].TimeCoeff;
}
}
//возвращаем временной коэффициэнт
for (i1 = 0; i1 < Match1.MSMatches.Count; i1++)
{
Match1.MSMatches[i1].Score = Match1.MSMatches[i1].Score * Match1.MSMatches[i1].TimeCoeff;
}
for (i2 = 0; i2 < Match2.MSMatches.Count; i2++)
{
Match2.MSMatches[i2].Score = Match2.MSMatches[i2].Score * Match2.MSMatches[i2].TimeCoeff;
}
//Применяем максимум
//double Ratio = max2 /max1;
double Ratio = sum2 / sum1;
for (int i = 0; i < Ints.Count; i++)
{
Interv = Ints[i];
Interv.Value1 *= Ratio;
Ints[i] = Interv;
}
//вычисление свертки
double Union = 0.0, Cross = 0.0;
for (int i = 0; i < Ints.Count - 1; i++)
{
//полные площади
double S10 = (Ints[i + 1].RT - Ints[i].RT) * (Ints[i + 1].Value2 + Ints[i].Value2) / 2;
double S20 = (Ints[i + 1].RT - Ints[i].RT) * (Ints[i + 1].Value1 + Ints[i].Value1) / 2;
double Sign = (Ints[i].Value1 - Ints[i].Value2) * (Ints[i + 1].Value1 - Ints[i + 1].Value2);
if (Sign >= 0.0) //не пересекаются
{
Cross += Math.Min(S10, S20);
Union += Math.Max(S10, S20);
}
else //пересекаются
//смысл коэффициэнтов - смотри в тетрадке
{
double Prop = (Ints[i].Value2 - Ints[i].Value1) / (Ints[i + 1].Value1 - Ints[i + 1].Value2);
double l2 = (Ints[i + 1].RT - Ints[i].RT) / (1 + Prop);
double l1 = l2 * Prop;
//if (Ints[i].Value1 > Ints[i+1].Value1){ double buf = l1; l1=l2; l2 = buf; }
double S1 = Math.Abs(Ints[i].Value2 - Ints[i].Value1) * l1 / 2;
double S2 = Math.Abs(Ints[i + 1].Value1 - Ints[i + 1].Value2) * l2 / 2;
double S0;
if (Ints[i].Value1 < Ints[i].Value2) //if (a1>b1)
{
S0 = S10 - S1;
}
else
{
S0 = S20 - S1;
}
Cross += S0;
Union += S0 + S1 + S2;
}
}
return(Cross / Union);
}
public QMatch FindBestScore(double MZ, int Charge, double IsoRatio, double MinRT, double MaxRT)
{
MSMatch First = null, Best = null;
QMatch Res = new QMatch();
Res.Clean();
Res.MSMatches = new List <MSMatch>();
double FirstIso = 0.0, SecondIso = 0.0;
double BestScore = 0.0, fs = 0.0;
int BestIndex = 0;
int Scan = 0;
double AveRT = (MinRT + MaxRT) / 2;
RawFile.ScanNumFromRT(AveRT, ref Scan);
Scan = ms2index[Scan];
//отступаем до минимального времени RT в массиве спектров
double LowMZ = (MZ * Charge + (float)1.007277) / (Charge + 1);
double HighMZ;
if (Charge > 1)
{
HighMZ = (MZ * Charge - 1.007277) / (Charge - 1);
}
else
{
HighMZ = 0.0;
}
while (Scan > 0 && RawSpectra[Scan].RT >= MinRT)
{
Scan = IndexRev[Scan];
}
//цикл поиска лучшего
while (Scan != -1 && RawSpectra[Scan].RT <= MaxRT)
{
if (Settings.Default.Deconvolution) //прихватываем другие зарядовые состояния
{
First = FindMatchwithCharges(Scan, MZ, Charge, LowMZ, HighMZ);
}
else
{
First = FindMatch(Scan, MZ, Charge);
}
//если не найден сам пик или его первый изотоп - сбрасываем
if (First.Score == 0.0 || First.SecondIsotope == 0.0)
{
Scan = IndexDir[Scan];
continue;
}
FirstIso = First.FirstIsotope +
(First.UpperCharges == null ? 0 : First.UpperCharges.FirstIsotope) +
(First.LowerCharges == null ? 0 : First.LowerCharges.FirstIsotope);
SecondIso = First.SecondIsotope +
(First.UpperCharges == null ? 0 : First.UpperCharges.SecondIsotope) +
(First.LowerCharges == null ? 0 : First.LowerCharges.SecondIsotope);
fs = SecondIso / FirstIso;
double CurrentScore = First.Score +
(First.UpperCharges == null ? 0 : First.UpperCharges.Score) +
(First.LowerCharges == null ? 0 : First.LowerCharges.Score);
//пик может распространяться за границы, но апекс должен быть внутри
if (CurrentScore > BestScore && fs > IsoRatio * 0.5 && fs < IsoRatio * 2)
{
BestScore = CurrentScore;
BestIndex = Scan;
Best = First;
}
//переходим к следующему full-ms
Scan = IndexDir[Scan];
}
if (BestScore == 0.0)
{
return(null);
}
//если хоть что-то нашли
//добавляем наибольшее
LowMZ = (Best.MZ * Charge + (float)1.007277) / (Charge + 1);
if (Charge > 1)
{
HighMZ = (MZ * Charge - 1.007277) / (Charge - 1);
}
else
{
HighMZ = 0.0;
}
Res.ApexRT = Best.RT;
Res.MSMatches.Add(Best);
//берем сплошную область вокруг Best - вперед
for (Scan = IndexDir[BestIndex]; Scan > 0; Scan = IndexDir[Scan])
{
if (Settings.Default.Deconvolution) //прихватываем другие зарядовые состояния
{
First = FindMatchwithCharges(Scan, Best.MZ, Charge, LowMZ, HighMZ);
}
else
{
First = FindMatch(Scan, Best.MZ, Charge);
}
if (First.Score == 0.0 || First.SecondIsotope == 0.0)
{
Res.MSMatches.Add(First);
break;
}
fs = First.SecondIsotope / First.FirstIsotope;
//включаем здесь контроль по соотношению изотопов
//if (fs < IsoRatio*0.5 || fs > IsoRatio * 2 ){
// break;
//}
Res.MSMatches.Add(First);
}
//берем сплошную область вокруг Best - назад
for (Scan = IndexRev[BestIndex]; Scan > 0; Scan = IndexRev[Scan])
{
if (Settings.Default.Deconvolution) //прихватываем другие зарядовые состояния
{
First = FindMatchwithCharges(Scan, Best.MZ, Charge, LowMZ, HighMZ);
}
else
{
First = FindMatch(Scan, Best.MZ, Charge);
}
if (First.Score == 0.0 || First.SecondIsotope == 0.0)
{
Res.MSMatches.Add(First);
break;
}
fs = First.SecondIsotope / First.FirstIsotope;
//включаем здесь контроль по соотношению изотопов
//if (fs < IsoRatio*0.5 || fs > IsoRatio * 2 ){
// break;
//}
Res.MSMatches.Insert(0, First);
}
Res.Estimate(IsoRatio);
Res.CleanUp();
return(Res);
}
public void CutTails1(QMatch Ext)
{
double Shift0 = ApexRT - Ext.ApexRT;
double Shift = -Ext.Shift;
double Temp;
int i;
if (MSMatches == null || Ext.MSMatches == null)
{
return;
}
//сортируем
//передние хвосты
if (MSMatches[0].RT - Shift > Ext.MSMatches[0].RT)
{
//наш хвост короче
for (i = 1; i < Ext.MSMatches.Count; i++)
{
if (MSMatches[0].RT - Shift < Ext.MSMatches[i].RT)
{
break;
}
}
if (i < Ext.MSMatches.Count)
{
Ext.MSMatches.RemoveRange(0, i - 1);
//ноль будет объявлен там же где и ноль у образца
Temp = ((MSMatches[0].RT - Shift) - Ext.MSMatches[0].RT) / 2;
Ext.MSMatches[0].RT = MSMatches[0].RT - Shift;
Ext.MSMatches[0].Score = 0.0;
Ext.MSMatches[1].RT = Ext.MSMatches[1].RT + Temp;
// CutOff = (Math.Abs(MSMatches[0].RT - Shift - Ext.MSMatches[i].RT) < Math.Abs(MSMatches[0].RT - Shift - Ext.MSMatches[i-1].RT))?i:i-1;
// Ext.MSMatches.RemoveRange(0,CutOff);
}
}
else
{
//их хвост короче
for (i = 1; i < MSMatches.Count; i++)
{
if (Ext.MSMatches[0].RT + Shift < MSMatches[i].RT)
{
break;
}
}
if (i < MSMatches.Count)
{
MSMatches.RemoveRange(0, i - 1);
//ноль будет объявлен там же где и ноль у образца
Temp = (Ext.MSMatches[0].RT - (MSMatches[0].RT - Shift)) / 2;
MSMatches[0].RT = Ext.MSMatches[0].RT + Shift;
MSMatches[0].Score = 0.0;
MSMatches[1].RT = MSMatches[1].RT + Temp;
//CutOff = (Math.Abs(MSMatches[i].RT - Shift - Ext.MSMatches[0].RT) < Math.Abs(MSMatches[i-1].RT - Shift - Ext.MSMatches[0].RT))?i:i-1;
//MSMatches.RemoveRange(0,CutOff);
}
}
//задние хвосты
int IntCount = MSMatches.Count - 1;
int ExtCount = Ext.MSMatches.Count - 1;
if (MSMatches[IntCount].RT - Shift < Ext.MSMatches[ExtCount].RT)
{
//наш хвост короче
for (i = ExtCount - 1; i >= 0; i--)
{
if (MSMatches[IntCount].RT - Shift > Ext.MSMatches[i].RT)
{
break;
}
}
if (i >= 0)
{
Ext.MSMatches.RemoveRange(i + 2, Ext.MSMatches.Count - i - 2);
//ноль будет объявлен там же где и ноль у образца
Temp = ((MSMatches[MSMatches.Count - 1].RT - Shift) - Ext.MSMatches[Ext.MSMatches.Count - 1].RT) / 2;
Ext.MSMatches[Ext.MSMatches.Count - 1].RT = MSMatches[MSMatches.Count - 1].RT - Shift;
Ext.MSMatches[Ext.MSMatches.Count - 1].Score = 0.0;
Ext.MSMatches[Ext.MSMatches.Count - 2].RT = Ext.MSMatches[Ext.MSMatches.Count - 2].RT + Temp;
//CutOff = (Math.Abs(MSMatches[IntCount].RT - Shift - Ext.MSMatches[i].RT) < Math.Abs(MSMatches[IntCount].RT - Shift - Ext.MSMatches[i+1].RT))?i:i+1;
//Ext.MSMatches.RemoveRange(CutOff+1, ExtCount-CutOff);
}
}
else
{
//их хвост короче
for (i = IntCount - 1; i >= 0; i--)
{
if (Ext.MSMatches[ExtCount].RT + Shift > MSMatches[i].RT)
{
break;
}
}
if (i >= 0)
{
MSMatches.RemoveRange(i + 2, MSMatches.Count - i - 2);
//ноль будет объявлен там же где и ноль у образца
Temp = (Ext.MSMatches[Ext.MSMatches.Count - 1].RT - (MSMatches[MSMatches.Count - 1].RT - Shift)) / 2;
MSMatches[MSMatches.Count - 1].RT = Ext.MSMatches[Ext.MSMatches.Count - 1].RT + Shift;
MSMatches[MSMatches.Count - 1].Score = 0.0;
MSMatches[MSMatches.Count - 2].RT = MSMatches[MSMatches.Count - 2].RT + Temp;
//CutOff = (Math.Abs(MSMatches[i].RT - Shift - Ext.MSMatches[ExtCount].RT) < Math.Abs(MSMatches[i+1].RT - Shift - Ext.MSMatches[ExtCount].RT))?i:i+1;
//MSMatches.RemoveRange(CutOff+1, IntCount-CutOff);
}
}
this.Estimate(IsotopeRatio);
Ext.Estimate(Ext.IsotopeRatio);
}