libpappsomspp
Library for mass spectrometry
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peptiderawfragmentmasses.h
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1/**
2 * \file pappsomspp/peptide/peptiderawfragmentmasses.h
3 * \date 16/7/2016
4 * \author Olivier Langella
5 * \brief class dedicated to raw mass computations of peptide products
6 * (fragments)
7 */
8
9/*******************************************************************************
10 * Copyright (c) 2016 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
11 *
12 * This file is part of the PAPPSOms++ library.
13 *
14 * PAPPSOms++ is free software: you can redistribute it and/or modify
15 * it under the terms of the GNU General Public License as published by
16 * the Free Software Foundation, either version 3 of the License, or
17 * (at your option) any later version.
18 *
19 * PAPPSOms++ is distributed in the hope that it will be useful,
20 * but WITHOUT ANY WARRANTY; without even the implied warranty of
21 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
22 * GNU General Public License for more details.
23 *
24 * You should have received a copy of the GNU General Public License
25 * along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
26 *
27 * Contributors:
28 * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
29 *implementation
30 ******************************************************************************/
31
32#pragma once
33
34
35#include "peptide.h"
36#include "../massspectrum/massspectrum.h"
37
38namespace pappso
39{
40
41
42enum class RawFragmentationMode : std::int8_t
43{
44 full = 0,
46};
47
48
57
58
60{
62
63 private:
65
66 /** \brief cumulative Nter masses (without internal Nter modification)
67 * */
68 std::vector<pappso_double> m_cumulativeNterMasses;
69
70 /** \brief cumulative Cter masses (without internal Cter modification)
71 * */
72 std::vector<pappso_double> m_cumulativeCterMasses;
73
74 public:
77
78 void pushBackIonMasses(std::vector<pappso_double> &mass_list,
79 PeptideIon ion_type) const;
80 void pushBackIonMz(std::vector<pappso_double> &mass_list,
81 PeptideIon ion_type,
82 unsigned int charge) const;
83
84 void pushBackMatchSpectrum(std::vector<SimplePeakIonMatch> &peak_match_list,
85 const MassSpectrum &spectrum,
86 PrecisionPtr precision,
87 PeptideIon ion_type,
88 unsigned int charge) const;
89
90 static pappso_double getDeltaMass(PeptideIon ion_type);
91};
92
93
94} // namespace pappso
Class to represent a mass spectrum.
std::vector< pappso_double > m_cumulativeCterMasses
cumulative Cter masses (without internal Cter modification)
std::vector< pappso_double > m_cumulativeNterMasses
cumulative Nter masses (without internal Nter modification)
#define PMSPP_LIB_DECL
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
PeptideIon
PeptideIon enum defines all types of ions (Nter or Cter)
Definition types.h:432
double pappso_double
A type definition for doubles.
Definition types.h:50
peptide model