libpappsomspp
Library for mass spectrometry
mzintegrationparams.h
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1 /* BEGIN software license
2  *
3  * msXpertSuite - mass spectrometry software suite
4  * -----------------------------------------------
5  * Copyright(C) 2009,...,2018 Filippo Rusconi
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9  * This file is part of the msXpertSuite project.
10  *
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12  * project now includes various independent modules:
13  *
14  * - massXpert, model polymer chemistries and simulate mass spectrometric data;
15  * - mineXpert, a powerful TIC chromatogram/mass spectrum viewer/miner;
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32 
33 
34 #pragma once
35 
36 
37 #include <map>
38 
39 #include "../../precision.h"
40 #include "../filters/savgolfilter.h"
41 #include "../../massspectrum/massspectrum.h"
42 
43 namespace pappso
44 {
45 
46 //! Type of binning when performing integrations to a mass spectrum
47 enum class BinningType
48 {
49  //! < no binning
50  NONE = 0,
51 
52  //! binning based on mass spectral data
53  DATA_BASED,
54 
55  //! binning based on arbitrary bin size value
56  ARBITRARY,
57 
58  LAST,
59 };
60 
61 extern std::map<BinningType, QString> binningTypeMap;
62 
63 
64 //! The MzIntegrationParams class provides the parameters definining how m/z !
65 // integrations must be performed.
66 /*!
67  * Depending on the various mass spectrometer vendors, the mass spectrometry
68  * data files are structured in different ways and the software for mass data
69  * format conversion from raw files to mzML or mzXML produce mass data
70  * characterized by different behaviours.
71  *
72  * The different characteristics of mass spectrometry data set are:
73  *
74  * The size of the various mass spectra in the file is constant or variable;
75  *
76  * The first m/z value of the various spectra is identical or not (that is,
77  * the spectra are root in a constant or variable root m/z value);
78  *
79  * The m/z delta between two consecutive m/z values of a given spectrum are
80  * constant or variable;
81  *
82  * The spectra contain or not 0-value m/z data points;
83 
84 */
86 {
87 
88  public:
92  BinningType binningType,
93  int decimalPlaces,
94  pappso::PrecisionPtr precisionPtr,
95  bool applyMzShift,
96  pappso::pappso_double mzShift,
97  bool removeZeroValDataPoints);
98 
100  MzIntegrationParams(const pappso::SavGolParams &savGolParams);
101 
102  virtual ~MzIntegrationParams();
103 
104  MzIntegrationParams &operator=(const MzIntegrationParams &other);
105 
106  void setSmallestMz(pappso::pappso_double value);
107  void updateSmallestMz(pappso::pappso_double value);
108  pappso::pappso_double getSmallestMz() const;
109 
110  void setGreatestMz(pappso::pappso_double value);
111  void updateGreatestMz(pappso::pappso_double value);
112  pappso::pappso_double getGreatestMz() const;
113 
114  void setBinningType(BinningType binningType);
115  BinningType getBinningType() const;
116 
117  void setDecimalPlaces(int decimal_places);
118  int getDecimalPlaces() const;
119 
120  void setPrecision(pappso::PrecisionPtr precisionPtr);
121  pappso::PrecisionPtr getPrecision() const;
122 
123  void setApplyMzShift(bool applyMzShift);
124  bool isApplyMzShift() const;
125 
126  void setMzShift(double value);
127  double getMzShift() const;
128 
129  void setRemoveZeroValDataPoints(bool removeOrNot = true);
130  bool isRemoveZeroValDataPoints() const;
131 
132  void setApplySavGolFilter(bool applySavGolFilter);
133  bool isApplySavGolFilter() const;
134 
135  void setSavGolParams(int nL = 15,
136  int nR = 15,
137  int m = 4,
138  int lD = 0,
139  bool convolveWithNr = false);
140  void setSavGolParams(const pappso::SavGolParams &params);
141  pappso::SavGolParams getSavGolParams() const;
142 
143  void reset();
144 
145  bool isValid() const;
146 
147  bool hasValidMzRange() const;
148 
149  std::vector<pappso::pappso_double> createBins();
150  std::vector<pappso::pappso_double>
151  createBins(pappso::MassSpectrumCstSPtr mass_spectrum_csp);
152 
153  QString toString(int offset = 0, const QString &spacer = QString()) const;
154 
155  private:
156  // That smallest value needs to be set to max, because it will be necessary
157  // compare any new m/z valut to it.
158  pappso::pappso_double m_smallestMz = std::numeric_limits<double>::max();
159 
160  // That greatest value needs to be set to min, because it will be necessary
161  // compare any new m/z valut to it.
162  pappso::pappso_double m_greatestMz = std::numeric_limits<double>::min();
163 
164  BinningType m_binningType = BinningType::NONE;
165 
166  int m_decimalPlaces = -1;
167 
168  // This should actually be called "bin size" as it describes the width of
169  // the bins.
170  pappso::PrecisionPtr mp_precision =
172  bool m_applyMzShift = false;
173  pappso::pappso_double m_mzShift = 0;
174  bool m_removeZeroValDataPoints = true;
175 
176  bool m_applySavGolFilter = false;
178 
179  std::vector<double> createArbitraryBins();
180  std::vector<double>
181  createDataBasedBins(pappso::MassSpectrumCstSPtr massSpectrum);
182 };
183 
184 
185 } // namespace pappso
pappso::MzIntegrationParams::m_savGolParams
pappso::SavGolParams m_savGolParams
Definition: mzintegrationparams.h:177
pappso::pappso_double
double pappso_double
A type definition for doubles.
Definition: types.h:48
pappso::MassSpectrumCstSPtr
std::shared_ptr< const MassSpectrum > MassSpectrumCstSPtr
Definition: massspectrum.h:55
PMSPP_LIB_DECL
#define PMSPP_LIB_DECL
Definition: exportinmportconfig.h:14
pappso::BinningType
BinningType
Type of binning when performing integrations to a mass spectrum.
Definition: mzintegrationparams.h:48
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
pappso::BinningType::NONE
@ NONE
< no binning
pappso::binningTypeMap
std::map< BinningType, QString > binningTypeMap
Map relating the BinningType to a textual representation.
Definition: mzintegrationparams.cpp:60
pappso::MzIntegrationParams
The MzIntegrationParams class provides the parameters definining how m/z !
Definition: mzintegrationparams.h:86
pappso::PrecisionFactory::getDaltonInstance
static PrecisionPtr getDaltonInstance(pappso_double value)
get a Dalton precision pointer
Definition: precision.cpp:129
pappso::SavGolParams
Parameters for the Savitzky-Golay filter.
Definition: savgolfilter.h:49
pappso::PrecisionBase
Definition: precision.h:44