libpappsomspp
Library for mass spectrometry
filtercomplementionenhancer.h
Go to the documentation of this file.
1
/**
2
* \file pappsomspp/processing/filters/filtercomplementionenhancer.h
3
* \date 21/08/2020
4
* \author Olivier Langella
5
* \brief enhance ion intensity of ion fragment complement
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 "
filterinterface.h
"
31
32
#include "../../trace/trace.h"
33
#include "../../massspectrum/qualifiedmassspectrum.h"
34
35
36
namespace
pappso
37
{
38
39
/**
40
* @brief try to detect complementary ions and assign maximum intensity of both
41
* elements
42
*
43
* experimental filter
44
*/
45
class
PMSPP_LIB_DECL
FilterComplementIonEnhancer
:
public
FilterInterface
46
{
47
public
:
48
/**
49
* @param target_mz the targeted mass of the peak pair
50
* @param precision_ptr matching precision
51
*/
52
FilterComplementIonEnhancer
(
double
target_mz,
PrecisionPtr
precision_ptr);
53
54
/**
55
* @param qmass_spectrum qualified mass spectrum to compute the targeted mass
56
* of the peak pair
57
* @param precision_ptr matching precision
58
*/
59
FilterComplementIonEnhancer
(
const
QualifiedMassSpectrum
&qmass_spectrum,
60
PrecisionPtr
precision_ptr);
61
62
/**
63
* Copy constructor
64
*
65
* @param other TODO
66
*/
67
FilterComplementIonEnhancer
(
const
FilterComplementIonEnhancer
&other);
68
69
/**
70
* Destructor
71
*/
72
virtual
~
FilterComplementIonEnhancer
();
73
74
Trace
&filter(
Trace
&data_points)
const override
;
75
76
private
:
77
void
78
enhanceComplementMassInRange(
double
new_intensity,
79
double
mz_lower_bound,
80
double
mz_upper_bound,
81
std::vector<DataPoint>::iterator it_begin,
82
std::vector<DataPoint>::iterator it_end)
const
;
83
84
private
:
85
double
m_targetMzSum
;
86
PrecisionPtr
m_precisionPtr
;
87
};
88
89
}
// namespace pappso
PMSPP_LIB_DECL
#define PMSPP_LIB_DECL
Definition:
exportinmportconfig.h:14
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks
Definition:
aa.cpp:39
pappso::FilterComplementIonEnhancer
try to detect complementary ions and assign maximum intensity of both elements
Definition:
filtercomplementionenhancer.h:46
pappso::FilterInterface
generic interface to apply a filter on a trace
Definition:
filterinterface.h:40
pappso::FilterComplementIonEnhancer::m_precisionPtr
PrecisionPtr m_precisionPtr
Definition:
filtercomplementionenhancer.h:86
pappso::Trace
A simple container of DataPoint instances.
Definition:
trace.h:132
pappso::QualifiedMassSpectrum
Class representing a fully specified mass spectrum.
Definition:
qualifiedmassspectrum.h:68
filterinterface.h
pappso::PrecisionBase
Definition:
precision.h:44
pappso::FilterComplementIonEnhancer::m_targetMzSum
double m_targetMzSum
Definition:
filtercomplementionenhancer.h:85
pappsomspp
processing
filters
filtercomplementionenhancer.h
Generated on Thu Sep 10 2020 16:07:48 for libpappsomspp by
1.8.19