libpappsomspp
Library for mass spectrometry
mzcalibrationinterface.h
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1 /**
2  * \file pappsomspp/vendors/tims/mzcalibration/mzcalibrationinterface.h
3  * \date 11/11/2020
4  * \author Olivier Langella
5  * \brief handles different ways to compute m/z using calibration parameters
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 #pragma once
29 
30 #include <QtGlobal>
31 #include <memory>
32 #include <vector>
33 
34 namespace pappso
35 {
36 
37 class MzCalibrationInterface;
38 typedef std::shared_ptr<MzCalibrationInterface> MzCalibrationInterfaceSPtr;
39 /**
40  * @todo write docs
41  */
43 {
44  public:
45  /**
46  * Default constructor
47  */
48  MzCalibrationInterface(double digitizerTimebase, double digitizerDelay);
49 
50  /**
51  * Destructor
52  */
53  virtual ~MzCalibrationInterface();
54 
55  /**
56  * Assignment operator
57  *
58  * @param other TODO
59  * @return TODO
60  */
62 
63  /**
64  * @todo write docs
65  *
66  * @param other TODO
67  * @return TODO
68  */
69  bool operator==(const MzCalibrationInterface &other) const;
70 
71  /** @brief get time of flight from raw index
72  * @param tof_index digitizer x raw value
73  * @return tof time of flight
74  */
75  double getTofFromTofIndex(quint32 tof_index) const;
76 
77  /** @brief get time of flight from double index
78  */
79  double getTofFromTofIndex(double tof_index) const;
80 
81 
82  /** @brief get m/z from time of flight raw index
83  * @param tof_index time of flight
84  * @return m/z value
85  */
86  virtual double getMzFromTofIndex(quint32 tof_index) = 0;
87 
88  /** @brief get raw TOF index of a given m/z
89  * @param mz the mass to transform
90  * @return integer x raw value
91  */
92  virtual quint32 getTofIndexFromMz(double mz) = 0;
93 
94 
95  protected:
96  double m_digitizerTimebase = 0;
97  double m_digitizerDelay = 0;
98 
99  /** @brief MZ calibration parameters
100  */
101  std::vector<double> m_mzCalibrationArr;
102 };
103 } // namespace pappso
double getTofFromTofIndex(quint32 tof_index) const
get time of flight from raw index
MzCalibrationInterface(double digitizerTimebase, double digitizerDelay)
std::vector< double > m_mzCalibrationArr
MZ calibration parameters.
virtual double getMzFromTofIndex(quint32 tof_index)=0
get m/z from time of flight raw index
bool operator==(const MzCalibrationInterface &other) const
virtual quint32 getTofIndexFromMz(double mz)=0
get raw TOF index of a given m/z
MzCalibrationInterface & operator=(const MzCalibrationInterface &other)
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
std::shared_ptr< MzCalibrationInterface > MzCalibrationInterfaceSPtr