File: peakpickerqtof.hpp

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//
// $Id$
//
//
// Original author: Witold Wolski <wewolski@gmail.com>
//
// Copyright : ETH Zurich
//
// Licensed under the Apache License, Version 2.0 (the "License"); 
// you may not use this file except in compliance with the License. 
// You may obtain a copy of the License at 
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software 
// distributed under the License is distributed on an "AS IS" BASIS, 
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 
// See the License for the specific language governing permissions and 
// limitations under the License.
//

#ifndef PEAKPICKER_H
#define PEAKPICKER_H

#include <boost/math/special_functions.hpp>
#include "pwiz/utility/findmf/base/resample/convert2dense.hpp"
#include "pwiz/utility/findmf/base/filter/filter.hpp"
#include "pwiz/utility/findmf/base/ms/simplepicker.hpp"
#include "pwiz/utility/findmf/base/filter/gaussfilter.hpp"
#include "pwiz/utility/findmf/base/base/interpolate.hpp"
#include "pwiz/utility/findmf/base/resample/determinebinwidth.hpp"
#include "pwiz/utility/findmf/base/base/copyif.hpp"

namespace ralab{
  namespace base{
    namespace ms{


      /// resamples spectrum, apply smoothing,
      /// determines zero crossings,
      /// integrates peaks.

      template<typename TReal>
      struct SimplePeakArea{
        TReal integwith_;

        SimplePeakArea(TReal integwith):integwith_(integwith){}

        /// intagrates the peak intesnities
        template<typename Tzerocross, typename Tintensity, typename Tout>
        void operator()( Tzerocross beginZ,
                         Tzerocross endZ,
                         Tintensity intensity,
                         Tintensity resmpled,
                         Tout area)const
        {
          typedef typename std::iterator_traits<Tout>::value_type AreaType;
          for( ; beginZ != endZ ; ++beginZ , ++area )
          {
            size_t idx = static_cast<size_t>( *beginZ );
            size_t start = static_cast<size_t>( boost::math::round( idx - integwith_ ) );
            size_t end = static_cast<size_t>( boost::math::round( idx + integwith_ + 2.) );
            AreaType aread = 0.;
            for( ; start != end ; ++start )
            {
              aread += *(resmpled + start);
            }
            *area = aread;
          }
        }
      };

      /// extends peak to the left and to the right to the next local minimum or a predefined threshol
      /// or a maximum allowed extension.
      template<typename TReal>
      struct LocalMinPeakArea{
        typedef TReal value_type;
        TReal integwith_;
        TReal threshold_;

        LocalMinPeakArea(TReal integwith,//!<maximal allowed peak width +- in pixel
                         TReal threshold = .1// minimum intensity
            ):integwith_(integwith),threshold_(threshold){}



        /// intagrates the peak intesnities
        template< typename Tzerocross, typename Tintensity, typename Tout >
        void operator()( Tzerocross beginZ,
                         Tzerocross endZ,
                         Tintensity intensity,
                         Tintensity resampled,
                         Tout area) const
        {
          typedef typename std::iterator_traits<Tout>::value_type AreaType;
          for( ; beginZ != endZ ; ++beginZ , ++area )
          {
            size_t idx = static_cast<size_t>( *beginZ );
            size_t start = static_cast<size_t>( boost::math::round( idx - integwith_ ) );
            size_t end = static_cast<size_t>( boost::math::round( idx + integwith_ + 2) );

            Tintensity st = intensity + start;
            Tintensity en = intensity + end;
            Tintensity center = intensity + idx;
            std::ptrdiff_t x1 = std::distance(st, center);
            std::ptrdiff_t y1 = std::distance(center,en);
            mextend(st , en , center);
            std::ptrdiff_t x2 = std::distance(intensity,st);
            std::ptrdiff_t y2 = std::distance(intensity,en);
            std::ptrdiff_t pp = std::distance(st,en);
            AreaType areav = std::accumulate(resampled+x2,resampled+y2,0.);
            *area = areav;
          }
        }

      private:
        ///exend peak to left and rigth
        template<typename TInt >
        void mextend( TInt &start, TInt &end, TInt idx) const
        {
          typedef typename std::iterator_traits<TInt>::value_type Intensitytype;
          //
          for(TInt intens = idx ; intens >= start;  --intens){
            Intensitytype val1 = *intens;
            Intensitytype val2 = *(intens-1);
            if(val1 > threshold_){
              if(val1 < val2 ){
                start = intens;
                break;
              }
            }
            else{
              start = intens;
              break;
            }
          }

          for(TInt intens = idx ; intens <= end;  ++intens){
            Intensitytype val1 = *intens;
            Intensitytype val2 = *(intens+1);
            if(val1 > threshold_){
              if(val1 < val2 ){
                end = intens;
                break;
              }
            }
            else{
              end = intens;
              break;
            }
          }
        }
      };

      /// resamples spectrum, apply smoothing,
      /// determines zero crossings,
      /// integrates peaks.
      template<typename TReal, template <typename B> class TIntegrator >
      struct PeakPicker{
        typedef TReal value_type;
        typedef TIntegrator<value_type> PeakIntegrator;

        TReal resolution_;
        ralab::base::resample::Convert2Dense c2d_; // resamples spectrum
        std::vector<TReal> resampledmz_, resampledintensity_; // keeps result of convert to dense
        std::vector<TReal> filter_, zerocross_, smoothedintensity_; // working variables
        std::vector<TReal> peakmass_, peakarea_; //results
        TReal smoothwith_;
        TReal integrationWidth_;
        ralab::base::ms::SimplePicker<TReal> simplepicker_;
        ralab::base::resample::SamplingWith sw_;
        PeakIntegrator integrator_;
        TReal intensitythreshold_;
        bool area_;
        uint32_t maxnumbersofpeaks_;

        PeakPicker(TReal resolution, //!< instrument resolution
                   std::pair<TReal, TReal> & massrange, //!< mass range of spectrum
                   TReal width = 2., //!< smooth width
                   TReal intwidth = 2., //!< integration width used for area compuation
                   TReal intensitythreshold = 10., // intensity threshold
                   bool area = true,//!< compute area or height? default - height.
                   uint32_t maxnumberofpeaks = 0, //!< maximum of peaks returned by picker
                   double c2d = 1e-5  //!< instrument resampling with small default dissables automatic determination
            ): resolution_(resolution),c2d_( c2d ) ,smoothwith_(width),
          integrationWidth_(intwidth),sw_(),integrator_(integrationWidth_),
          intensitythreshold_(intensitythreshold),area_(area),maxnumbersofpeaks_(maxnumberofpeaks)
        {
          c2d_.defBreak(massrange,ralab::base::resample::resolution2ppm(resolution));
          c2d_.getMids(resampledmz_);
          ralab::base::filter::getGaussianFilterQuantile(filter_,width);
        }


        template<typename Tmass, typename Tintensity>
        void operator()(Tmass begmz, Tmass endmz, Tintensity begint )
        {
          typename std::iterator_traits<Tintensity>::value_type minint = *std::upper_bound(begint,begint+std::distance(begmz,endmz),0.1);
          
          //determine sampling with
          double a = sw_(begmz,endmz);
          //resmpale the spectrum
          c2d_.am_ = a;
          c2d_.convert2dense(begmz,endmz, begint, resampledintensity_);

          //smooth the resampled spectrum
          ralab::base::filter::filter(resampledintensity_ , filter_ , smoothedintensity_ , true);
          //determine zero crossings
          zerocross_.resize( smoothedintensity_.size()/2 );
          size_t nrzerocross = simplepicker_( smoothedintensity_.begin( ) , smoothedintensity_.end() , zerocross_.begin(), zerocross_.size());

          peakmass_.resize(nrzerocross);
          //determine mass of zerocrossing
          ralab::base::base::interpolate_linear( resampledmz_.begin() , resampledmz_.end() ,
                                                 zerocross_.begin(),  zerocross_.begin()+nrzerocross ,
                                                 peakmass_.begin());

          //determine peak area
          if(area_){
            peakarea_.resize(nrzerocross);
            integrator_( zerocross_.begin(), zerocross_.begin() + nrzerocross ,
                         smoothedintensity_.begin(),resampledintensity_.begin(), peakarea_.begin() );
          }else{
            //determine intensity
            peakarea_.resize(nrzerocross);
            ralab::base::base::interpolate_cubic( smoothedintensity_.begin() , smoothedintensity_.end() ,
                                                  zerocross_.begin(),  zerocross_.begin()+nrzerocross ,
                                                  peakarea_.begin());
          }

          TReal threshold = static_cast<TReal>(minint) * intensitythreshold_;

          if(maxnumbersofpeaks_ > 0){
            double threshmax = getNToppeaks();
            if(threshmax > threshold)
              threshold = threshmax;
          }


          if(threshold > 0.01){
            filter(threshold);
          }
        }

        /// get min instensity of peak to qualify for max-intensity;
        TReal getNToppeaks(){
          TReal intthres  = 0.;
          if(maxnumbersofpeaks_ < peakarea_.size())
          {
            std::vector<TReal> tmparea( peakarea_.begin() , peakarea_.end() );
            std::nth_element(tmparea.begin(),tmparea.end() - maxnumbersofpeaks_ , tmparea.end());
            intthres = *(tmparea.end() - maxnumbersofpeaks_);
          }
          return intthres;
        }


        /// clean the masses using the threshold
        void filter(TReal threshold){
          typename std::vector<TReal>::iterator a = ralab::base::utils::copy_if(peakarea_.begin(),peakarea_.end(),peakmass_.begin(),
                                                                                peakmass_.begin(),boost::bind(std::greater<TReal>(),_1,threshold));
          peakmass_.resize(std::distance(peakmass_.begin(),a));
          typename std::vector<TReal>::iterator b = ralab::base::utils::copy_if(peakarea_.begin(),peakarea_.end(),
                                                                                peakarea_.begin(),boost::bind(std::greater<TReal>(),_1,threshold));
          peakarea_.resize(std::distance(peakarea_.begin(),b));
          //int x = 1;
        }

        const std::vector<TReal> & getPeakMass(){
          return peakmass_;
        }

        const std::vector<TReal> & getPeakArea(){
          return peakarea_;
        }

        const std::vector<TReal> & getResampledMZ(){
          return resampledmz_;
        }

        const std::vector<TReal> & getResampledIntensity(){
          return resampledintensity_;
        }

        const std::vector<TReal> & getSmoothedIntensity(){
          return smoothedintensity_;
        }
      };
    }//ms
  }//base
}//ralab



#endif // PEAKPICKER_H