libpappsomspp
Library for mass spectrometry
peakionisotopematch.h
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1 /*
2  * *******************************************************************************
3  * * Copyright (c) 2015 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
4  * *
5  * * This file is part of MassChroqPRM.
6  * *
7  * * MassChroqPRM is free software: you can redistribute it and/or modify
8  * * it under the terms of the GNU General Public License as published by
9  * * the Free Software Foundation, either version 3 of the License, or
10  * * (at your option) any later version.
11  * *
12  * * MassChroqPRM is distributed in the hope that it will be useful,
13  * * but WITHOUT ANY WARRANTY; without even the implied warranty of
14  * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
15  * * GNU General Public License for more details.
16  * *
17  * * You should have received a copy of the GNU General Public License
18  * * along with MassChroqPRM. If not, see <http://www.gnu.org/licenses/>.
19  * *
20  * * Contributors:
21  * * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
22  * implementation
23  * ******************************************************************************/
24 
25 #pragma once
26 
27 #include "../exportinmportconfig.h"
28 #include "peakionmatch.h"
29 #include "../peptide/peptidenaturalisotopeaverage.h"
30 
31 namespace pappso
32 {
33 class PeakIonIsotopeMatch;
34 typedef std::shared_ptr<const PeakIonIsotopeMatch> PeakIonIsotopeMatchCstSPtr;
35 
36 
37 /** @brief find the first element containing the complementary ion
38  * complementary ion of y1 is b(n-1) for instance
39  * */
40 PMSPP_LIB_DECL std::vector<PeakIonIsotopeMatch>::iterator
41 findComplementIonType(std::vector<PeakIonIsotopeMatch>::iterator begin,
42  std::vector<PeakIonIsotopeMatch>::iterator end,
43  const PeakIonIsotopeMatch &peak_ion,
44  std::size_t peptide_size);
45 
47 {
48  public:
50  const DataPoint &peak,
51  const PeptideNaturalIsotopeAverageSp &naturalIsotopeAverageSp,
52  const PeptideFragmentIonSp &ion_sp);
55  virtual ~PeakIonIsotopeMatch();
56 
57  virtual const PeptideNaturalIsotopeAverageSp &
58  getPeptideNaturalIsotopeAverageSp() const;
59 
60  PeakIonIsotopeMatch &operator=(const PeakIonIsotopeMatch &other);
61 
62  virtual QString toString() const;
63 
64  private:
66 };
67 
68 
69 } // namespace pappso
70 
PeptideNaturalIsotopeAverageSp _naturalIsotopeAverageSp
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
std::shared_ptr< const PeptideFragmentIon > PeptideFragmentIonSp
std::shared_ptr< const PeptideNaturalIsotopeAverage > PeptideNaturalIsotopeAverageSp
std::shared_ptr< const PeakIonIsotopeMatch > PeakIonIsotopeMatchCstSPtr
std::vector< PeakIonIsotopeMatch >::iterator findComplementIonType(std::vector< PeakIonIsotopeMatch >::iterator begin, std::vector< PeakIonIsotopeMatch >::iterator end, const PeakIonIsotopeMatch &peak_ion, std::size_t peptide_size)
find the first element containing the complementary ion complementary ion of y1 is b(n-1) for instanc...
Q_DECLARE_METATYPE(pappso::PeakIonIsotopeMatchCstSPtr)
associate a peak and a peptide + charge