public void getGaussianPeakTest1()
{
MassTag mt = new MassTag();
mt.ID = 56488;
mt.MonoIsotopicMass = 2275.1694779;
mt.PeptideSequence = "TTPSIIAYTDDETIVGQPAKR";
mt.NETVal = 0.3520239f;
mt.CreatePeptideObject();
mt.ChargeState = 2;
Run run = new XCaliburRun();
ResultCollection rc = new ResultCollection(run);
rc.Run.CurrentMassTag = mt;
Task theorGen = new TomTheorFeatureGenerator();
theorGen.Execute(rc);
mt.CalculateMassesForIsotopicProfile(mt.ChargeState);
TestUtilities.DisplayIsotopicProfileData(mt.IsotopicProfile);
XYData xydata = TheorXYDataCalculationUtilities.GetTheorPeakData(mt.IsotopicProfile.Peaklist[1], 0.007);
TestUtilities.DisplayXYValues(xydata);
}
private XYData GetTheoreticalIsotopicProfileXYData(IsotopicProfile iso, double fwhm, double minRelIntensity)
{
var xydata = new XYData();
var xvals = new List <double>();
var yvals = new List <double>();
var mspeaks = new List <MSPeak>(iso.Peaklist);
var zeroIntensityPeakToTheLeft = new MSPeak();
zeroIntensityPeakToTheLeft.XValue = iso.Peaklist[0].XValue - 1 * 1.00235 / iso.ChargeState;
zeroIntensityPeakToTheLeft.Height = 0;
mspeaks.Insert(0, zeroIntensityPeakToTheLeft);
//TheorXYDataCalculationUtilities.GetTheoreticalIsotopicProfileXYData()
for (var peakIndex = 0; peakIndex < mspeaks.Count; peakIndex++)
{
var msPeak = mspeaks[peakIndex];
var tempXYData = TheorXYDataCalculationUtilities.GetTheorPeakData(msPeak, fwhm, NumPointsPerTheorPeak);
for (var j = 0; j < tempXYData.Xvalues.Length; j++)
{
//First peak is a zero-intensity peak. We always want to add that one. For the others,
//add intensity points that are above a certain intensity
if (peakIndex > 0)
{
if (tempXYData.Yvalues[j] >= minRelIntensity)
{
xvals.Add(tempXYData.Xvalues[j]);
yvals.Add(tempXYData.Yvalues[j]);
}
}
else
{
xvals.Add(tempXYData.Xvalues[j]);
yvals.Add(tempXYData.Yvalues[j]);
}
}
}
xydata.Xvalues = xvals.ToArray();
xydata.Yvalues = yvals.ToArray();
return(xydata);
}
public XYData GetTheorPeakData(double fwhm, int numPointsPerPeak)
{
return(TheorXYDataCalculationUtilities.GetTheorPeakData(XValue, Height, fwhm, numPointsPerPeak));
}