private static double GetUncalibratedFullIsotopePatternMassEstimate(IsotopeCluster ic, int isotopePatternStart,
out double intensity, double[] centerMz,
float[] intensities)
{
double result = 0;
intensity = 0;
int charge = ic.Charge;
for (int i = 0; i < ic.Count; i++)
{
if (i + isotopePatternStart >= 0)
{
int ind = ic.Members[i];
double mz = centerMz[ind];
double m = (mz - MolUtil.MassProton) * charge;
result += intensities[ind] *
(m - MolUtil.GetAverageDifferenceToMonoisotope(m, i + isotopePatternStart));
intensity += intensities[ind];
}
}
if (intensity == 0)
{
for (int i = 0; i < ic.Count; i++)
{
int ind = ic.Members[i];
double mz = centerMz[ind];
double m = (mz - MolUtil.MassProton) * charge;
result += intensities[ind] *
(m - (i + isotopePatternStart) * MolUtil.GetAverageDifferenceToMonoisotope(m, 1));
intensity += intensities[ind];
}
}
return(result / intensity);
}
private static double GetFullIsotopePatternMassEstimateNoBootstrapStat(IsotopeCluster ic, int isotopePatternStart,
out double intensity,
double[,] mzCalibrationPar,
double[,] intensityCalibrationPar, bool discard,
out int npoints, IPeakList peakList,
float[] intensities)
{
double result = 0;
intensity = 0;
npoints = 0;
int charge = ic.Charge;
for (int i = 0; i < ic.Count; i++)
{
if (i + isotopePatternStart >= 0)
{
int ind = ic.Members[i];
int np;
double mz = discard
? peakList.GetMzDiscard(ind, mzCalibrationPar, intensityCalibrationPar, out np)
:
peakList.GetMz(ind, mzCalibrationPar, intensityCalibrationPar, out np);
double m = (mz - MolUtil.MassProton) * charge;
result += intensities[ind] *
(m - MolUtil.GetAverageDifferenceToMonoisotope(m, i + isotopePatternStart));
intensity += intensities[ind];
npoints += np;
}
}
if (intensity == 0)
{
for (int i = 0; i < ic.Count; i++)
{
int ind = ic.Members[i];
int np;
double mz = discard
? peakList.GetMzDiscard(ind, mzCalibrationPar, intensityCalibrationPar, out np)
: peakList.GetMz(ind, mzCalibrationPar, intensityCalibrationPar, out np);
double m = (mz - MolUtil.MassProton) * charge;
result += intensities[ind] *
(m - (i + isotopePatternStart) * MolUtil.GetAverageDifferenceToMonoisotope(m, 1));
intensity += intensities[ind];
npoints += np;
}
}
return(result / intensity);
}