MultiplexDeltaMassesGenerator.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Lars Nilse $
// $Authors: Lars Nilse $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/CHEMISTRY/AASequence.h>
#include <OpenMS/DATASTRUCTURES/StringUtils.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/FEATUREFINDER/MultiplexDeltaMasses.h>
 
#include <vector>
#include <algorithm>
#include <iosfwd>
 
 
namespace OpenMS
{
  class OPENMS_DLLAPI MultiplexDeltaMassesGenerator :
    public DefaultParamHandler
  {
    public:
 
    struct OPENMS_DLLAPI Label
    {
      std::string short_name;
      std::string long_name;
      std::string description;
      double delta_mass;
      
      Label(std::string sn, std::string ln, std::string d, double dm);
    };
   
    MultiplexDeltaMassesGenerator();
    
    MultiplexDeltaMassesGenerator(std::string labels, int max_nr_labelled_aas, std::map<std::string,double> label_mass_shift);
     
    void generateKnockoutDeltaMasses();
 
    void printSamplesLabelsList(std::ostream &stream) const;
    
    void printDeltaMassesList(std::ostream &stream) const;
    
    std::vector<MultiplexDeltaMasses> getDeltaMassesList();
    
    const std::vector<MultiplexDeltaMasses>& getDeltaMassesList() const;
    
    std::vector<std::vector<std::string> > getSamplesLabelsList();
    
    const std::vector<std::vector<std::string> >& getSamplesLabelsList() const;
    
    std::string getLabelShort(const std::string& label);
    
    std::string getLabelLong(const std::string& label);
    
    MultiplexDeltaMasses::LabelSet extractLabelSet(const AASequence& sequence);
    
    private:
   
    std::string labels_;
    
    std::vector<std::string> labels_list_;
    
    std::vector<std::vector<std::string> > samples_labels_;
    
    int max_nr_labelled_aas_;
 
    std::vector<MultiplexDeltaMasses> delta_masses_list_;
      
    std::vector<Label> label_master_list_;
    
    std::map<std::string, double> label_delta_mass_;
    
    std::map<std::string, std::string> label_short_long_;
    
    std::map<std::string, std::string> label_long_short_;
    
    void fillLabelMasterList_();
 };
  
}