public List <XYPair> GetIMSScanProfileFromMSFeatures()
{
GetMinAndMaxScanIMS(out var scanIMSMinimum, out var scanIMSMaximum);
var xyPairs = new List <XYPair>();
for (var imsScan = scanIMSMinimum; imsScan <= scanIMSMaximum; imsScan++)
{
float summedIntensityForIMSScan = 0;
foreach (var imsMsFeature in imsMsFeatureList)
{
summedIntensityForIMSScan +=
imsMsFeature.MSFeatureList.Where(p => p.ScanIMS == imsScan).Select(p => (float)p.IntensityUnSummed).Sum //note: need float due overflow exception from value exceeding int32
();
}
var pair = new XYPair(imsScan, summedIntensityForIMSScan);
xyPairs.Add(pair);
}
ConformationDetection.PadXYPairsWithZeros(ref xyPairs, 5);
return(xyPairs);
}
public Peak(IList <double> xValues, IList <double> yValues)
{
if (xValues.Count != yValues.Count)
{
Logger.Log("The xValues and yValues Lists must be the same size to create a Peak");
throw new InvalidOperationException("The xValues and yValues Lists must be the same size to create a Peak");
}
var xyPairList = new List <XYPair>();
for (var i = 0; i < xValues.Count; i++)
{
var xValue = xValues[i];
var yValue = yValues[i];
var xyPair = new XYPair(xValue, yValue);
xyPairList.Add(xyPair);
}
XYPairList = xyPairList;
}