/// <summary>
/// Instantiates and populates a raw data object based on input raw file and specified method
/// <param name="inputRawFile"></param>
/// <param name="formula"></param>
/// <param name="mass"></param>
/// <param name="tolerance"></param>
/// <param name="toleranceUnits"></param>
public RawDataObject(string inputRawFile, double mass, double tolerance, ToleranceUnits toleranceUnits)
{
CalculateHighAndLowMasses(mass, tolerance, toleranceUnits);
IRawDataPlus rawFile = GetSetRawFileData(inputRawFile);
GetChromatogramData(rawFile);
GetSpectrumData(rawFile);
CleanUpRawFile(rawFile);
}
/// <summary>
/// Reads the information from the method file and populates fields based on specified peak and tolerance
/// </summary>
/// <param name="mass"></param>
/// <param name="tolerance"></param>
/// <param name="toleranceUnits"></param>
private void CalculateHighAndLowMasses(double mass, double tolerance, ToleranceUnits toleranceUnits)
{
Mass = mass;
ToleranceUnits = toleranceUnits;
//convert tolerance into the correct units
Tolerance = Convert.ToDouble(tolerance); // set to converted tolerance;
// ToleranceUnits = toleranceUnits;
if (ToleranceUnits == ToleranceUnits.mmu)
{
HighMass = mass + (tolerance / 1000);
LowMass = mass - (tolerance / 1000);
}
else if (ToleranceUnits == ToleranceUnits.ppm)
{
HighMass = mass * (1 + tolerance / 1000000);
LowMass = mass * (1 - tolerance / 1000000);
}
else
{
Console.WriteLine("Error in the mass tolerance unit.");
}
}
