libpappsomspp
Library for mass spectrometry
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filtercomplementionenhancer.h
Go to the documentation of this file.
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/**
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* \file pappsomspp/processing/filters/filtercomplementionenhancer.h
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* \date 21/08/2020
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* \author Olivier Langella
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* \brief enhance ion intensity of ion fragment complement
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*/
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/*******************************************************************************
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* Copyright (c) 2020 Olivier Langella <Olivier.Langella@u-psud.fr>.
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*
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* This file is part of the PAPPSOms++ library.
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*
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* PAPPSOms++ is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* PAPPSOms++ is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
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*
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******************************************************************************/
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#pragma once
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#include "
filterinterface.h
"
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#include "
../../trace/trace.h
"
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#include "
../../massspectrum/qualifiedmassspectrum.h
"
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#include "
filternameinterface.h
"
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namespace
pappso
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{
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/**
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* @brief try to detect complementary ions and assign maximum intensity of both
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* elements
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*
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* experimental filter
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*/
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class
PMSPP_LIB_DECL
FilterComplementIonEnhancer
:
public
FilterNameInterface
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{
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public
:
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/**
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* @param target_mz the targeted mass of the peak pair
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* @param precision_ptr matching precision
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*/
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FilterComplementIonEnhancer
(
double
target_mz,
PrecisionPtr
precision_ptr);
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/**
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* @param qmass_spectrum qualified mass spectrum to compute the targeted mass
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* of the peak pair
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* @param precision_ptr matching precision
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*/
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FilterComplementIonEnhancer
(
const
QualifiedMassSpectrum
&qmass_spectrum,
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PrecisionPtr
precision_ptr);
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/**
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* @param strBuildParams string to build the filter
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* "complementIonEnhancer|456.567;0.02dalton"
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*/
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FilterComplementIonEnhancer
(
const
QString &strBuildParams);
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/**
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* Copy constructor
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*
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* @param other TODO
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*/
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FilterComplementIonEnhancer
(
const
FilterComplementIonEnhancer
&other);
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/**
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* Destructor
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*/
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virtual
~FilterComplementIonEnhancer
();
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Trace
&filter(
Trace
&data_points)
const override
;
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void
buildFilterFromString(
const
QString &strBuildParams)
override
;
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QString name()
const override
;
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QString toString()
const override
;
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private
:
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void
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enhanceComplementMassInRange(
double
new_intensity,
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double
mz_lower_bound,
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double
mz_upper_bound,
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std::vector<DataPoint>::iterator it_begin,
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std::vector<DataPoint>::iterator it_end)
const
;
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private
:
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double
m_targetMzSum
;
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PrecisionPtr
m_precisionPtr
;
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};
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}
// namespace pappso
pappso::FilterComplementIonEnhancer
try to detect complementary ions and assign maximum intensity of both elements
Definition
filtercomplementionenhancer.h:47
pappso::FilterComplementIonEnhancer::m_precisionPtr
PrecisionPtr m_precisionPtr
Definition
filtercomplementionenhancer.h:99
pappso::FilterComplementIonEnhancer::m_targetMzSum
double m_targetMzSum
Definition
filtercomplementionenhancer.h:98
pappso::FilterNameInterface
Interface that allows to build filter objects from strings.
Definition
filternameinterface.h:42
pappso::PrecisionBase
Definition
precision.h:44
pappso::QualifiedMassSpectrum
Class representing a fully specified mass spectrum.
Definition
qualifiedmassspectrum.h:99
pappso::Trace
A simple container of DataPoint instances.
Definition
trace.h:148
PMSPP_LIB_DECL
#define PMSPP_LIB_DECL
Definition
exportinmportconfig.h:14
filterinterface.h
filternameinterface.h
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition
aa.cpp:39
qualifiedmassspectrum.h
trace.h
pappsomspp
processing
filters
filtercomplementionenhancer.h
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