mzcalibrationmodel1.h
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/**
* \file pappsomspp/vendors/tims/mzcalibration/mzcalibrationmodel1.h
* \date 11/11/2020
* \author Olivier Langella
* \brief implement Bruker's model type 1 formula to compute m/z
*/
/*******************************************************************************
* Copyright (c) 2020 Olivier Langella <Olivier.Langella@u-psud.fr>.
*
* This file is part of the PAPPSOms++ library.
*
* 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/>.
*
******************************************************************************/
#include "mzcalibrationinterface.h"
#pragma once
namespace pappso
{
/**
* @todo write docs
*/
class MzCalibrationModel1 : public MzCalibrationInterface
{
public:
/**
* Default constructor
*/
MzCalibrationModel1(double T1_frame,
double T2_frame,
double digitizerTimebase,
double digitizerDelay,
double C0,
double C1,
double C2,
double C3,
double C4,
double T1_ref,
double T2_ref,
double dC1,
double dC2);
/**
* Destructor
*/
virtual ~MzCalibrationModel1();
virtual double getMzFromTofIndex(quint32 tof_index) override;
virtual quint32 getTofIndexFromMz(double mz) override;
private:
// double m_arrMasses[600000] = {0};
};
class MzCalibrationModel1Cached : public MzCalibrationModel1
{
public:
/**
* Default constructor
*/
MzCalibrationModel1Cached(double T1_frame,
double T2_frame,
double digitizerTimebase,
double digitizerDelay,
double C0,
double C1,
double C2,
double C3,
double C4,
double T1_ref,
double T2_ref,
double dC1,
double dC2);
/**
* Destructor
*/
virtual ~MzCalibrationModel1Cached();
virtual double getMzFromTofIndex(quint32 tof_index) override;
private:
double m_arrMasses[600000] = {0};
quint32 m_max=600000;
};
} // namespace pappso
pappso::MzCalibrationInterface
Definition: mzcalibrationinterface.h:43
pappso::MzCalibrationModel1Cached
Definition: mzcalibrationmodel1.h:76
pappso::MzCalibrationModel1Cached::m_max
quint32 m_max
Definition: mzcalibrationmodel1.h:105
pappso::MzCalibrationModel1Cached::~MzCalibrationModel1Cached
virtual ~MzCalibrationModel1Cached()
Definition: mzcalibrationmodel1.cpp:268
pappso::MzCalibrationModel1Cached::MzCalibrationModel1Cached
MzCalibrationModel1Cached(double T1_frame, double T2_frame, double digitizerTimebase, double digitizerDelay, double C0, double C1, double C2, double C3, double C4, double T1_ref, double T2_ref, double dC1, double dC2)
Definition: mzcalibrationmodel1.cpp:238
pappso::MzCalibrationModel1Cached::m_arrMasses
double m_arrMasses[600000]
Definition: mzcalibrationmodel1.h:104
pappso::MzCalibrationModel1Cached::getMzFromTofIndex
virtual double getMzFromTofIndex(quint32 tof_index) override
get m/z from time of flight raw index
Definition: mzcalibrationmodel1.cpp:274
pappso::MzCalibrationModel1
Definition: mzcalibrationmodel1.h:41
pappso::MzCalibrationModel1::getMzFromTofIndex
virtual double getMzFromTofIndex(quint32 tof_index) override
get m/z from time of flight raw index
Definition: mzcalibrationmodel1.cpp:79
pappso::MzCalibrationModel1::MzCalibrationModel1
MzCalibrationModel1(double T1_frame, double T2_frame, double digitizerTimebase, double digitizerDelay, double C0, double C1, double C2, double C3, double C4, double T1_ref, double T2_ref, double dC1, double dC2)
Definition: mzcalibrationmodel1.cpp:37
pappso::MzCalibrationModel1::getTofIndexFromMz
virtual quint32 getTofIndexFromMz(double mz) override
get raw TOF index of a given m/z
Definition: mzcalibrationmodel1.cpp:211
pappso::MzCalibrationModel1::~MzCalibrationModel1
virtual ~MzCalibrationModel1()
Definition: mzcalibrationmodel1.cpp:74
mzcalibrationinterface.h
handles different ways to compute m/z using calibration parameters
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
pappso::PrecisionUnit::mz
@ mz