libpappsomspp
Library for mass spectrometry
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filterpeakdelta.cpp
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1/**
2 * \file pappsomspp/filers/filtepeakdelta.h
3 * \date 05/04/2023
4 * \author Olivier Langella
5 * \brief transform trace into list of peak mass delta
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2023 Olivier Langella <Olivier.Langella@u-psud.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 ******************************************************************************/
27
28
29#include "filterpeakdelta.h"
30
31using namespace pappso;
32
36
38{
39}
40
44
47{
48
49 Trace old_trace(data_points);
50
51 data_points.clear();
52
53 auto it_out = old_trace.begin();
54 auto it_in = it_out + 1;
55 auto it_end = old_trace.end();
56
57 while(it_out != it_end)
58 {
59 while(it_in != it_end)
60 {
61 double intensity =
62 (it_out->y + it_in->y) - (std::abs(it_out->y - it_in->y));
63 data_points.push_back(
64 DataPoint(std::abs(it_out->x - it_in->x), intensity));
65 it_in++;
66 }
67 it_out++;
68 it_in = it_out + 1;
69 }
70 data_points.sortX();
71 return data_points;
72}
virtual Trace & filter(Trace &data_points) const override
A simple container of DataPoint instances.
Definition trace.h:148
void sortX(SortOrder sort_order=SortOrder::ascending)
Definition trace.cpp:1086
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39