libpappsomspp
Library for mass spectrometry
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selfspectrumdatapoint.h
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1/**
2 * \file pappsomspp/processing/specself/selfspectrumdatapoint.h
3 * \date 23/03/2024
4 * \author Olivier Langella
5 * \brief spectrum self data points stored in the self spectrum matrix
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2024 Olivier Langella
10 *<Olivier.Langella@universite-paris-saclay.fr>.
11 *
12 * This file is part of PAPPSOms++.
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 ******************************************************************************/
28
29#pragma once
32
33namespace pappso
34{
35namespace specself
36{
37
39{
41 const pappso::AaStringCodeMassMatching &codec_mass_matching,
42 const DataPoint &peak1,
43 const DataPoint &peak2);
45 double precursor_mass,
46 const pappso::AaStringCodeMassMatching &codec_mass_matching,
47 const DataPoint &peak1,
48 const DataPoint &peak2);
49
50
52 const pappso::AaStringCodeMassMatching &codec_mass_matching,
53 const Aa &aa,
54 int quantifier);
55
56 bool m_isComplement=false;
57 double massDelta;
59 std::vector<uint32_t> aaCodeList;
60 std::vector<uint32_t> antiAaCodeList;
61};
62
63} // namespace specself
64} // namespace pappso
65
convert mass list to amino acid string code list
convert a list of mass to amino acid string codes
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
void setVariableModification(const pappso::AaStringCodeMassMatching &codec_mass_matching, const Aa &aa, int quantifier)
void fillAntiSpectrumDataPoint(double precursor_mass, const pappso::AaStringCodeMassMatching &codec_mass_matching, const DataPoint &peak1, const DataPoint &peak2)
void fillSelfSpectrumDataPoint(const pappso::AaStringCodeMassMatching &codec_mass_matching, const DataPoint &peak1, const DataPoint &peak2)