libpappsomspp
Library for mass spectrometry
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filterremovec13.cpp
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1/**
2 * \file pappsomspp/processing/filters/filterremovec13.h
3 * \date 19/08/2020
4 * \author Olivier Langella
5 * \brief sum peaks under a triangle base
6 */
7
8/*******************************************************************************
9 * Copyright (c) 2020 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#include "filterremovec13.h"
29
30using namespace pappso;
31
33 : m_precisionPtr(precision_ptr)
34{
37}
38
40 : m_precisionPtr(other.m_precisionPtr)
41{
44}
45
49
50Trace &
51FilterRemoveC13::filter(Trace &data_points) const
52{
53
54 std::vector<std::pair<double, double>> exclusionMassMap;
55 // qDebug() << data_points.size();
56 std::sort(data_points.begin(),
57 data_points.end(),
58 [](const DataPoint &a, const DataPoint &b) { return (a.y > b.y); });
59
60 Trace new_trace;
61
62 for(auto &data_point : data_points)
63 {
64 if(notExcluded(exclusionMassMap, data_point.x))
65 {
66 new_trace.push_back(data_point);
67 }
68 addExclusionMap(exclusionMassMap, data_point.x);
69 }
70 new_trace.sortX();
71 // qDebug() << new_trace.size();
72 data_points = std::move(new_trace);
73 // qDebug() << data_points.size();
74 return data_points;
75}
76
77bool
79 std::vector<std::pair<double, double>> &exclusionMassMap, double mass) const
80{
81 for(auto &mass_range : exclusionMassMap)
82 {
83 if((mass_range.first <= mass) && (mass_range.second >= mass))
84 {
85 return false;
86 }
87 }
88 return true;
89}
90
91void
93 std::vector<std::pair<double, double>> &exclusionMassMap, double mass) const
94{
95 MzRange range1(mass + m_diffC12C13_z1, m_precisionPtr);
96
97 exclusionMassMap.push_back(
98 std::pair<double, double>(range1.lower(), range1.upper()));
99
100
101 MzRange range2(mass + m_diffC12C13_z2, m_precisionPtr);
102
103 exclusionMassMap.push_back(
104 std::pair<double, double>(range2.lower(), range2.upper()));
105}
bool notExcluded(std::vector< std::pair< double, double > > &exclusionMassMap, double mass) const
void addExclusionMap(std::vector< std::pair< double, double > > &exclusionMassMap, double mass) const
Trace & filter(Trace &data_points) const override
FilterRemoveC13(PrecisionPtr precision_ptr)
pappso_double lower() const
Definition mzrange.h:71
pappso_double upper() const
Definition mzrange.h:77
A simple container of DataPoint instances.
Definition trace.h:148
void sortX(SortOrder sort_order=SortOrder::ascending)
Definition trace.cpp:1086
sum peaks under a triangle base
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
const pappso_double DIFFC12C13(1.0033548378)