SuperHirnUtil.h

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// $Maintainer: Timo Sachsenberg $
// $Authors: Lukas Mueller, Markus Mueller, Peter Kunszt $
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//
/*
 * SuperHirnUtil.h
 *
 *  Created on: Oct 10, 2011
 *      Author: pkunszt
 */
 
#pragma once
 
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/SUPERHIRN/SuperHirnConfig.h>
 
#include <OpenMS/CONCEPT/Types.h>
#include <cmath>
 
namespace OpenMS
{
 
  class SUPERHIRN_DLLAPI SuperHirnUtil
  {
public:
 
    /*
     * @brief Compare two masses at the PPM value and decide if they fall into the m/z tolerance window
     *
     */
    static bool compareMassValuesAtPPMLevel(double massA, double massB, double ppmTolerance);
 
    /*
     * @brief Get mass error at PPM value - basically ppmTolerance * m/z /10^6
     */
    static double getMassErrorAtPPMLevel(double mz, double ppmTolerance);
  };
// compare two masses at the PPM value and decide
// if they fall into the m/z tolerance window
  inline bool SuperHirnUtil::compareMassValuesAtPPMLevel(double mzA, double mzB, double ppmTol)
  {
 
    // take the average mass, parts per million:
    double avMassPPM = (mzA + mzB) / 2000000.0;
    double ppmDeltaTol = avMassPPM * ppmTol;
 
    double deltaMass = fabs(mzA - mzB);
    if (deltaMass > ppmDeltaTol)
    {
      return false;
    }
 
    return true;
  }
 
// get the mass error at the PPM value
  inline double SuperHirnUtil::getMassErrorAtPPMLevel(double mz, double ppmTol)
  {
    return mz * ppmTol / 1000000.00;
  }
 
}