libpappsomspp
Library for mass spectrometry
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peptidenaturalisotope.h
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1/**
2 * \file pappsomspp/peptide/peptidenaturalisotope.h
3 * \date 8/3/2015
4 * \author Olivier Langella
5 * \brief peptide natural isotope model
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2015 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
10 *
11 * This file is part of the PAPPSOms++ library.
12 *
13 * PAPPSOms++ is free software: you can redistribute it and/or modify
14 * it under the terms of the GNU General Public License as published by
15 * the Free Software Foundation, either version 3 of the License, or
16 * (at your option) any later version.
17 *
18 * PAPPSOms++ is distributed in the hope that it will be useful,
19 * but WITHOUT ANY WARRANTY; without even the implied warranty of
20 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
21 * GNU General Public License for more details.
22 *
23 * You should have received a copy of the GNU General Public License
24 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
25 *
26 * Contributors:
27 * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
28 *implementation
29 ******************************************************************************/
30
31
32#pragma once
33
34
35#include "peptide.h"
36#include "../exportinmportconfig.h"
37namespace pappso
38{
39
40
41class PeptideNaturalIsotope;
42
43typedef std::shared_ptr<const PeptideNaturalIsotope> PeptideNaturalIsotopeSp;
44
46{
47 public:
49 const std::map<Isotope, int> &map_isotope);
51 virtual ~PeptideNaturalIsotope();
52
53 virtual unsigned int size() const override;
54 virtual const QString getSequence() const override;
55 pappso_double getMass() const override;
56
57 virtual int getNumberOfAtom(AtomIsotopeSurvey atom) const override;
58 virtual int getNumberOfIsotope(Isotope isotope) const override;
59
60 pappso_double getIntensityRatio(unsigned int charge) const;
61 const std::map<Isotope, int> &getIsotopeMap() const;
62
63 virtual unsigned int getIsotopeNumber() const;
64
65 virtual bool isPalindrome() const override;
66
67
68 private:
70
71 const std::map<Isotope, int> m_mapIsotope;
74};
75
76} // namespace pappso
const PeptideInterfaceSp m_peptide
const std::map< Isotope, int > m_mapIsotope
#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 PeptideNaturalIsotope > PeptideNaturalIsotopeSp
std::shared_ptr< const PeptideInterface > PeptideInterfaceSp
AtomIsotopeSurvey
Definition types.h:89
double pappso_double
A type definition for doubles.
Definition types.h:50
Isotope
Definition types.h:104
peptide model