libpappsomspp
Library for mass spectrometry
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mzcalibrationmodel1.h
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1/**
2 * \file pappsomspp/vendors/tims/mzcalibration/mzcalibrationmodel1.h
3 * \date 11/11/2020
4 * \author Olivier Langella
5 * \brief implement Bruker's model type 1 formula to compute m/z
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
29
30
31#pragma once
32
33
34namespace pappso
35{
36
37/**
38 * @todo write docs
39 */
41{
42 public:
43 /**
44 * Default constructor
45 */
46 MzCalibrationModel1(double T1_frame,
47 double T2_frame,
48 double digitizerTimebase,
49 double digitizerDelay,
50 double C0,
51 double C1,
52 double C2,
53 double C3,
54 double C4,
55 double T1_ref,
56 double T2_ref,
57 double dC1,
58 double dC2);
59
60
61 /**
62 * Destructor
63 */
64 virtual ~MzCalibrationModel1();
65
66 virtual double getMzFromTofIndex(quint32 tof_index) override;
67
68 virtual quint32 getTofIndexFromMz(double mz) override;
69
70 private:
71 // double m_arrMasses[600000] = {0};
72};
73
74
76{
77 public:
78 /**
79 * Default constructor
80 */
81 MzCalibrationModel1Cached(double T1_frame,
82 double T2_frame,
83 double digitizerTimebase,
84 double digitizerDelay,
85 double C0,
86 double C1,
87 double C2,
88 double C3,
89 double C4,
90 double T1_ref,
91 double T2_ref,
92 double dC1,
93 double dC2);
94
95
96 /**
97 * Destructor
98 */
100
101 virtual double getMzFromTofIndex(quint32 tof_index) override;
102
103 private:
104 double m_arrMasses[600000] = {0};
105 quint32 m_max = 600000;
106};
107} // namespace pappso
MzCalibrationModel1Cached(double T1_frame, double T2_frame, double digitizerTimebase, double digitizerDelay, double C0, double C1, double C2, double C3, double C4, double T1_ref, double T2_ref, double dC1, double dC2)
virtual double getMzFromTofIndex(quint32 tof_index) override
get m/z from time of flight raw index
virtual double getMzFromTofIndex(quint32 tof_index) override
get m/z from time of flight raw index
MzCalibrationModel1(double T1_frame, double T2_frame, double digitizerTimebase, double digitizerDelay, double C0, double C1, double C2, double C3, double C4, double T1_ref, double T2_ref, double dC1, double dC2)
virtual quint32 getTofIndexFromMz(double mz) override
get raw TOF index of a given m/z
handles different ways to compute m/z using calibration parameters
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39