SuperHirnParameters.h

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2018.
//
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// $Maintainer: Peter Kunszt $
// $Authors: Peter Kunszt $
// --------------------------------------------------------------------------
//

#pragma once

#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/SUPERHIRN/SuperHirnConfig.h>

namespace OpenMS
{

  class SuperHirnParameters
  {
public:
    static SuperHirnParameters * instance();

    ~SuperHirnParameters();

    double getBackgroundIntensityBinsTR();
    double getBackgroundIntensityBinsMZ();
    double getBackgroundIntensityBinsIntens();
    int getBackgroundIntensityBinsMinBinCount();

    double getMinTR();
    double getMaxTR();
    double getMinFeatureMZ();
    double getMaxFeatureMZ();
    int getMinFeatureChrg();
    int getMaxFeatureChrg();

    float getIntensityThreshold();
    double getToleranceMZ();
    double getMaxInterScanRetentionTimeDistance();
    int getMinNbClusterMembers();
    std::map<int, float> * getScanTRIndex();
    //    bool getMonoIsoDebugging();
    //    double getDebugMonoIsoMassMin();
    //    double getDebugMonoIsoMassMax();
    //    double getMS1IntensityApexPercentilCutoff();
    double getMS1TRResolution();
    bool centroidDataModus();
    int getCentroidWindowWidth();

    double getDetectableIsotopeFactor();
    /*
     * @brief Maximal deviation between expected and measured isotopic intensities
     */
    double getIntensityCV();

    /*
     * @brief  Mass tolerance in ppm between isotopes
     */
    double getMassTolPpm();

    /*
     * @brief Mass tolerance in Da between isotopes - total mass to = mass*fMassTolPpm/1000000 + fMassTolDa
     */
    double getMassTolDa();

    /*
     * @brief Peak below this values are not considered as monoisotopic peaks
     */
    double getMinIntensity();

    /*
     * @brief Intensities below this value are considered as 0
     */
    double getIntensityFloor();

    /*
     * @brief M/Z tolerance in Parts per Million
     */
    double getMzTolPpm();

    /*
     * @brief TR tolerance
     */
    double getTrTol();

    double getPeptideProbabilityThreshold();
    bool storeAllLowProbabilityMS2Scans();

    bool createFeatureElutionProfiles();
    bool ms1FeatureClustering();

    double getMs1PeakAreaTrResolution();
    double getInitialTrTolerance();
    double getMs1FeatureMergingTrTolerance();
    double getPercentageIntensityElutionBorderVariation();
    double getPpmToleranceForMZClustering();

    double getLowIntensityMSSignalThreshold();

    bool isInitIsotopeDist();
    void setInitIsotopeDist();

    friend class FeatureFinderAlgorithmSHCtrl;

private:
    /*
     * @brief The constructors are private as only the class itself
     * can construct an instance. Use the static instance() method to access the parameters.
     */
    SuperHirnParameters();
    SuperHirnParameters(const SuperHirnParameters &);
    SuperHirnParameters & operator=(const SuperHirnParameters &);

    static SuperHirnParameters * instance_;         // the singleton instance
    static bool haveInstance_;

    double backgroundIntensityBinsTR_;
    double backgroundIntensityBinsMZ_;
    double backgroundIntensityBinsIntens_;
    int backgroundIntensityBinsMinBinCount_;

    double minTR_;
    double maxTR_;
    double minFeatureMZ_;
    double maxFeatureMZ_;
    int minFeatureChrg_;
    int maxFeatureChrg_;

    float intensityThreshold_;         // minimal intensity level:  NEVER USED
    double toleranceMZ_;           // m/z tolerance value: NEVER CONFIGURED
    double maxInterScanRetentionTimeDistance_;           // max_distance from next elution peak member in min.
    int minNbClusterMembers_;           // define minimal number of members in LC elution peaks cluster

    std::map<int, float> scanTRIndex_;

    //    bool monoIsoDebugging_;   // to track detected monoisotopic mass for debugging
    //    double debugMonoIsoMassMin_;
    //    double debugMonoIsoMassMax_;
    //    double ms1IntensityApexPercentilCutoff_;
    double ms1TRResolution_;
    bool centroidDataModus_;           // if data are in centroid form or not
    int centroidWindowWidth_;

    //    int reportMonoPeaks_; // 1 if info about monoisotopic peaks should be written to mono_peaks.txt
    //    std::string debugDirectory_; // Directory where peak detection debug files are written
    //    int reportScanNumber_; // if sfReportMonoPeaks is set to 1, details about this spectrum will be written to debug files

    //    int ms1BaseInterScanDistance_;
    //    int ms2BaseInterScanDistance;
    //    bool ms2PeakProcessing_;

    //    std::vector<double> peakExtractionScanLevels_;
    //    std::vector<double> fragmentMassScanLevels_;

    double detectableIsotopeFactor_;
    double intensityCV_;

    double massTolPpm_;          // mass tolerance in ppm between isotopes
    double massTolDa_;         // mass tolerance in Da between isotopes - total mass to = mass*fMassTolPpm/1000000 + fMassTolDa
    double minIntensity_;         // peak below this values are not considered as monoisotopic peaks
    double intensityFloor_;         // intensities below this value are considered as 0


    double mzTolPpm_;           // tolerance in m/z and TR:
    double trTol_;
    double peptideProbabilityThreshold_;
    bool storeAllLowProbabilityMS2Scans_;

    bool createFeatureElutionProfiles_;
    bool ms1FeatureClustering_;

    double ms1PeakAreaTrResolution_;
    double initialTrTolerance_;
    double ms1FeatureMergingTrTolerance_;
    double percentageIntensityElutionBorderVariation_;
    double ppmToleranceForMZClustering_;

    double lowIntensityMSSignalThreshold_;
    bool initIsotopeDist_;

  };

//------------------------- inline methods --------------------------

  inline SuperHirnParameters::SuperHirnParameters(const SuperHirnParameters &)
  {
  }

  inline SuperHirnParameters & SuperHirnParameters::operator=(const SuperHirnParameters &)
  {
    return *this;
  }

  inline SuperHirnParameters * SuperHirnParameters::instance()
  {
    if (haveInstance_)
    {
      return instance_;
    }
    instance_ = new SuperHirnParameters();
    haveInstance_ = true;
    return instance_;
  }

  inline double SuperHirnParameters::getBackgroundIntensityBinsTR()
  {
    return backgroundIntensityBinsTR_;
  }

  inline double SuperHirnParameters::getBackgroundIntensityBinsMZ()
  {
    return backgroundIntensityBinsMZ_;
  }

  inline double SuperHirnParameters::getBackgroundIntensityBinsIntens()
  {
    return backgroundIntensityBinsIntens_;
  }

  inline int SuperHirnParameters::getBackgroundIntensityBinsMinBinCount()
  {
    return backgroundIntensityBinsMinBinCount_;
  }

  inline double SuperHirnParameters::getMinTR()
  {
    return minTR_;
  }

  inline double SuperHirnParameters::getMaxTR()
  {
    return maxTR_;
  }

  inline double SuperHirnParameters::getMinFeatureMZ()
  {
    return minFeatureMZ_;
  }

  inline double SuperHirnParameters::getMaxFeatureMZ()
  {
    return maxFeatureMZ_;
  }

  inline int SuperHirnParameters::getMinFeatureChrg()
  {
    return minFeatureChrg_;
  }

  inline int SuperHirnParameters::getMaxFeatureChrg()
  {
    return maxFeatureChrg_;
  }

  inline float SuperHirnParameters::getIntensityThreshold()
  {
    return intensityThreshold_;
  }

  inline double SuperHirnParameters::getToleranceMZ()
  {
    return toleranceMZ_;
  }

  inline double SuperHirnParameters::getMaxInterScanRetentionTimeDistance()
  {
    return maxInterScanRetentionTimeDistance_;
  }

  inline int SuperHirnParameters::getMinNbClusterMembers()
  {
    return minNbClusterMembers_;
  }

  inline std::map<int, float> * SuperHirnParameters::getScanTRIndex()
  {
    return &scanTRIndex_;
  }

  /*
   inline bool SuperHirnParameters::getMonoIsoDebugging()
   {
   return monoIsoDebugging_;
   }

   inline double SuperHirnParameters::getDebugMonoIsoMassMin()
   {
   return debugMonoIsoMassMin_;
   }

   inline double SuperHirnParameters::getDebugMonoIsoMassMax()
   {
   return debugMonoIsoMassMax_;
   }

   inline double SuperHirnParameters::getMS1IntensityApexPercentilCutoff()
   {
   return ms1IntensityApexPercentilCutoff_;
   }
   */

  inline double SuperHirnParameters::getMS1TRResolution()
  {
    return ms1TRResolution_;
  }

  inline bool SuperHirnParameters::centroidDataModus()
  {
    return centroidDataModus_;
  }

  inline int SuperHirnParameters::getCentroidWindowWidth()
  {
    return centroidWindowWidth_;
  }

  inline double SuperHirnParameters::getDetectableIsotopeFactor()
  {
    return detectableIsotopeFactor_;
  }

  inline double SuperHirnParameters::getIntensityCV()
  {
    return intensityCV_;
  }

  inline double SuperHirnParameters::getMassTolPpm()
  {
    return massTolPpm_;
  }

  inline double SuperHirnParameters::getMassTolDa()
  {
    return massTolDa_;
  }

  inline double SuperHirnParameters::getMinIntensity()
  {
    return minIntensity_;
  }

  inline double SuperHirnParameters::getIntensityFloor()
  {
    return intensityFloor_;
  }

  inline double SuperHirnParameters::getMzTolPpm()
  {
    return mzTolPpm_;
  }

  inline double SuperHirnParameters::getTrTol()
  {
    return trTol_;
  }

  inline double SuperHirnParameters::getPeptideProbabilityThreshold()
  {
    return peptideProbabilityThreshold_;
  }

  inline bool SuperHirnParameters::storeAllLowProbabilityMS2Scans()
  {
    return storeAllLowProbabilityMS2Scans_;
  }

  inline bool SuperHirnParameters::createFeatureElutionProfiles()
  {
    return createFeatureElutionProfiles_;
  }

  inline bool SuperHirnParameters::ms1FeatureClustering()
  {
    return ms1FeatureClustering_;
  }

  inline bool SuperHirnParameters::isInitIsotopeDist()
  {
    return initIsotopeDist_;
  }

  inline void SuperHirnParameters::setInitIsotopeDist()
  {
    initIsotopeDist_ = true;
  }

  inline double SuperHirnParameters::getMs1PeakAreaTrResolution()
  {
    return ms1PeakAreaTrResolution_;
  }

  inline double SuperHirnParameters::getInitialTrTolerance()
  {
    return initialTrTolerance_;
  }

  inline double SuperHirnParameters::getMs1FeatureMergingTrTolerance()
  {
    return ms1FeatureMergingTrTolerance_;
  }

  inline double SuperHirnParameters::getPercentageIntensityElutionBorderVariation()
  {
    return percentageIntensityElutionBorderVariation_;
  }

  inline double SuperHirnParameters::getPpmToleranceForMZClustering()
  {
    return ppmToleranceForMZClustering_;
  }

  inline double SuperHirnParameters::getLowIntensityMSSignalThreshold()
  {
    return lowIntensityMSSignalThreshold_;
  }

}