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selfspectrumdatapoint.h
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/**
* \file pappsomspp/processing/specself/selfspectrumdatapoint.h
* \date 23/03/2024
* \author Olivier Langella
* \brief spectrum self data points stored in the self spectrum matrix
*/
/*******************************************************************************
* Copyright (c) 2024 Olivier Langella
*<Olivier.Langella@universite-paris-saclay.fr>.
*
* This file is part of PAPPSOms++.
*
* PAPPSOms++ is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* PAPPSOms++ is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with PAPPSOms++. If not, see <http://www.gnu.org/licenses/>.
*
******************************************************************************/
#pragma once
#include "../../amino_acid/aastringcodemassmatching.h"
#include "../../trace/datapoint.h"
namespace pappso
{
namespace specself
{
struct SelfSpectrumDataPoint
{
void fillSelfSpectrumDataPoint(
const pappso::AaStringCodeMassMatching &codec_mass_matching,
const DataPoint &peak1,
const DataPoint &peak2);
void fillAntiSpectrumDataPoint(
double precursor_mass,
const pappso::AaStringCodeMassMatching &codec_mass_matching,
const DataPoint &peak1,
const DataPoint &peak2);
void setVariableModification(
const pappso::AaStringCodeMassMatching &codec_mass_matching,
const Aa &aa,
int quantifier);
bool m_isComplement=false;
double massDelta;
double antiMassDelta;
std::vector<uint32_t> aaCodeList;
std::vector<uint32_t> antiAaCodeList;
};
} // namespace specself
} // namespace pappso
pappso::AaStringCodeMassMatching
convert a list of mass to amino acid string codes
Definition aastringcodemassmatching.h:41
pappso::Aa
Definition aa.h:45
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition aa.cpp:39
pappso::DataPoint
Definition datapoint.h:22
pappso::specself::SelfSpectrumDataPoint
Definition selfspectrumdatapoint.h:39
pappso::specself::SelfSpectrumDataPoint::aaCodeList
std::vector< uint32_t > aaCodeList
Definition selfspectrumdatapoint.h:59
pappso::specself::SelfSpectrumDataPoint::setVariableModification
void setVariableModification(const pappso::AaStringCodeMassMatching &codec_mass_matching, const Aa &aa, int quantifier)
Definition selfspectrumdatapoint.cpp:89
pappso::specself::SelfSpectrumDataPoint::fillAntiSpectrumDataPoint
void fillAntiSpectrumDataPoint(double precursor_mass, const pappso::AaStringCodeMassMatching &codec_mass_matching, const DataPoint &peak1, const DataPoint &peak2)
Definition selfspectrumdatapoint.cpp:62
pappso::specself::SelfSpectrumDataPoint::antiAaCodeList
std::vector< uint32_t > antiAaCodeList
Definition selfspectrumdatapoint.h:60
pappso::specself::SelfSpectrumDataPoint::m_isComplement
bool m_isComplement
Definition selfspectrumdatapoint.h:56
pappso::specself::SelfSpectrumDataPoint::antiMassDelta
double antiMassDelta
Definition selfspectrumdatapoint.h:58
pappso::specself::SelfSpectrumDataPoint::fillSelfSpectrumDataPoint
void fillSelfSpectrumDataPoint(const pappso::AaStringCodeMassMatching &codec_mass_matching, const DataPoint &peak1, const DataPoint &peak2)
Definition selfspectrumdatapoint.cpp:38
pappso::specself::SelfSpectrumDataPoint::massDelta
double massDelta
Definition selfspectrumdatapoint.h:57