IsotopeWavelet.h

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// Copyright (c) 2002-2023, The OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg$
// $Authors: $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/IsotopeWaveletConstants.h>
#include <OpenMS/KERNEL/MSSpectrum.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/CoarseIsotopePatternGenerator.h>
 
namespace OpenMS
{
  class OPENMS_DLLAPI IsotopeWavelet
  {
public:
 
    static IsotopeWavelet * init(const double max_m, const UInt max_charge);
 
    static IsotopeWavelet * getInstance()
    {
      return me_;
    }
 
    static void destroy();
 
 
    static double getValueByMass(const double t, const double m, const UInt z, const Int mode = +1)
    {
      return getValueByLambda(getLambdaL(m * z - z * mode * Constants::IW_PROTON_MASS), t * z + 1);
    }
 
    static double getValueByLambda(const double lambda, const double tz1);
 
    static double getValueByLambdaExtrapol(const double lambda, const double tz1);
 
    static double getValueByLambdaExact(const double lambda, const double tz1);
 
 
    static UInt getMaxCharge()
    {
      return max_charge_;
    }
 
    static void setMaxCharge(const UInt max_charge)
    {
      max_charge_ = max_charge;
    }
 
    static double getTableSteps()
    {
      return table_steps_;
    }
 
    static double getInvTableSteps()
    {
      return inv_table_steps_;
    }
 
    static void setTableSteps(const double table_steps)
    {
      inv_table_steps_ = 1. / table_steps;
      table_steps_ = table_steps;
    }
 
    static double getLambdaL(const double m);
 
 
    static const IsotopeDistribution::ContainerType & getAveragine(const double m, UInt * size = nullptr);
 
 
    static Size getGammaTableMaxIndex()
    {
      return gamma_table_max_index_;
    }
 
    static Size getExpTableMaxIndex()
    {
      return exp_table_max_index_;
    }
 
    static float myPow(float a, float b);
 
    static UInt getMzPeakCutOffAtMonoPos(const double mass, const UInt z);
 
    static UInt getNumPeakCutOff(const double mass, const UInt z);
 
    static UInt getNumPeakCutOff(const double mz);
 
 
protected:
 
    static IsotopeWavelet * me_;
 
    IsotopeWavelet();
 
    IsotopeWavelet(const double max_m, const UInt max_charge);
 
 
    virtual ~IsotopeWavelet();
 
 
    static void preComputeExpensiveFunctions_(const double max_m);
 
 
    static void computeIsotopeDistributionSize_(const double max_m);
 
 
    static float myPow2_(float i);
 
    static float myLog2_(float i);
 
    union fi_
    {
      Int i;
      float f;
    };
 
    static UInt max_charge_;
 
    static double table_steps_;
    static double inv_table_steps_;
 
    static std::vector<double> gamma_table_;
    static std::vector<double> gamma_table_new_;
 
    static std::vector<double> exp_table_;
 
    static std::vector<double> sine_table_;
 
    static CoarseIsotopePatternGenerator solver_;
    static IsotopeDistribution averagine_;
 
    static Size gamma_table_max_index_;
    static Size exp_table_max_index_;
 
  };
 
} //namespace