qualifiedmassspectrum.cpp
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/*******************************************************************************
* Copyright (c) 2015 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/>.
*
******************************************************************************/
/////////////////////// StdLib includes
#include <cmath>
/////////////////////// Qt includes
#include <QDebug>
/////////////////////// Local includes
#include "qualifiedmassspectrum.h"
#include "../utils.h"
#include "../pappsoexception.h"
namespace pappso
{
//! Construct an uninitialized QualifiedMassSpectrum.
QualifiedMassSpectrum::QualifiedMassSpectrum()
{
}
//! Construct a QualifiedMassSpectrum using a MassSpectrumId;
QualifiedMassSpectrum::QualifiedMassSpectrum(const MassSpectrumId &id)
: m_massSpectrumId(id)
{
}
QualifiedMassSpectrum::QualifiedMassSpectrum(
MassSpectrumSPtr mass_spectrum_SPtr)
: msp_massSpectrum{mass_spectrum_SPtr}
{
}
//! Construct a QualifiedMassSpectrum as a copy of \p other.
QualifiedMassSpectrum::QualifiedMassSpectrum(const QualifiedMassSpectrum &other)
: msp_massSpectrum(other.msp_massSpectrum),
m_massSpectrumId(other.m_massSpectrumId),
m_isEmptyMassSpectrum(other.m_isEmptyMassSpectrum),
m_msLevel(other.m_msLevel),
m_rt(other.m_rt),
m_dt(other.m_dt),
m_precursorSpectrumIndex(other.m_precursorSpectrumIndex),
m_precursorNativeId(other.m_precursorNativeId),
m_precursorIonData(other.m_precursorIonData),
m_paramsMap(other.m_paramsMap)
{
// qDebug();
}
//! Destruct this QualifiedMassSpectrum.
QualifiedMassSpectrum::~QualifiedMassSpectrum()
{
// qDebug() << __FILE__ << "@" << __LINE__ << __FUNCTION__ << " ()";
}
QualifiedMassSpectrum &
QualifiedMassSpectrum::operator=(const QualifiedMassSpectrum &other)
{
msp_massSpectrum = other.msp_massSpectrum;
m_massSpectrumId = other.m_massSpectrumId;
m_isEmptyMassSpectrum = other.m_isEmptyMassSpectrum;
m_msLevel = other.m_msLevel;
m_rt = other.m_rt;
m_dt = other.m_dt;
m_precursorSpectrumIndex = other.m_precursorSpectrumIndex;
m_precursorNativeId = other.m_precursorNativeId;
m_precursorIonData = other.m_precursorIonData;
m_paramsMap = other.m_paramsMap;
return *this;
}
const QualifiedMassSpectrum &
QualifiedMassSpectrum::cloneMassSpectrumSPtr()
{
this->msp_massSpectrum =
std::make_shared<MassSpectrum>(*this->msp_massSpectrum.get());
return *this;
}
QualifiedMassSpectrumSPtr
QualifiedMassSpectrum::makeQualifiedMassSpectrumSPtr() const
{
return std::make_shared<QualifiedMassSpectrum>(*this);
}
QualifiedMassSpectrumCstSPtr
QualifiedMassSpectrum::makeQualifiedMassSpectrumCstSPtr() const
{
return std::make_shared<const QualifiedMassSpectrum>(*this);
}
//! Set the MassSpectrumSPtr.
void
QualifiedMassSpectrum::setMassSpectrumSPtr(MassSpectrumSPtr massSpectrum)
{
msp_massSpectrum = massSpectrum;
}
//! Get the MassSpectrumSPtr.
MassSpectrumSPtr
QualifiedMassSpectrum::getMassSpectrumSPtr() const
{
return msp_massSpectrum;
}
//! Get the MassSpectrumCstSPtr.
MassSpectrumCstSPtr
QualifiedMassSpectrum::getMassSpectrumCstSPtr() const
{
return msp_massSpectrum;
}
//! Set the MassSpectrumId.
void
QualifiedMassSpectrum::setMassSpectrumId(const MassSpectrumId &iD)
{
m_massSpectrumId = iD;
}
//! Get the MassSpectrumId.
const MassSpectrumId &
QualifiedMassSpectrum::getMassSpectrumId() const
{
return m_massSpectrumId;
}
void
QualifiedMassSpectrum::setEmptyMassSpectrum(bool is_empty_mass_spectrum)
{
m_isEmptyMassSpectrum = is_empty_mass_spectrum;
}
bool
QualifiedMassSpectrum::isEmptyMassSpectrum() const
{
return m_isEmptyMassSpectrum;
}
//! Set the mass spectrum level.
void
QualifiedMassSpectrum::setMsLevel(unsigned int level)
{
m_msLevel = level;
}
//! Get the mass spectrum level.
unsigned int
QualifiedMassSpectrum::getMsLevel() const
{
return m_msLevel;
}
//! Set the retention time in seconds.
void
QualifiedMassSpectrum::setRtInSeconds(pappso_double rt_in_seconds)
{
m_rt = rt_in_seconds;
}
//! Get the retention time in seconds.
pappso_double
QualifiedMassSpectrum::getRtInSeconds() const
{
return m_rt;
}
//! Get the retention time in minutes.
pappso_double
QualifiedMassSpectrum::getRtInMinutes() const
{
return m_rt / 60;
}
//! Set the drift time in milliseconds.
void
QualifiedMassSpectrum::setDtInMilliSeconds(pappso_double dt_in_milli_seconds)
{
if(std::isinf(dt_in_milli_seconds))
m_dt = -1;
else
m_dt = dt_in_milli_seconds;
}
//! Get the drift time in milliseconds.
pappso_double
QualifiedMassSpectrum::getDtInMilliSeconds() const
{
return m_dt;
}
//! Get the precursor m/z ratio.
pappso_double
QualifiedMassSpectrum::getPrecursorMz(bool *ok_p) const
{
if(!m_precursorIonData.size())
{
if(ok_p != nullptr)
*ok_p = false;
return std::numeric_limits<double>::max();
}
if(ok_p != nullptr)
*ok_p = true;
// qDebug() << "Returning precursor mz value: " <<
// m_precursorIonData.front().mz;
return m_precursorIonData.front().mz;
}
QString
QualifiedMassSpectrum::getPrecursorDataMzValuesAsString(
const std::vector<PrecursorIonData> &precursor_ion_data_vector,
const QString &separator) const
{
QString text;
// We do not want to use the separator if there is only one precursor in the
// vector.
if(precursor_ion_data_vector.size() == 1)
return QString("%1").arg(precursor_ion_data_vector.front().mz, 0, 'f', 6);
// If there are more than one precursor, then we should list them joined with
// the separator.
using iterator = std::vector<pappso::PrecursorIonData>::const_iterator;
iterator begin_iterator = precursor_ion_data_vector.begin();
iterator pre_end_iterator = std::prev(precursor_ion_data_vector.end());
for(; begin_iterator != precursor_ion_data_vector.end(); ++begin_iterator)
{
if(begin_iterator == pre_end_iterator)
// No separator at the end of the string
text += QString("%1").arg(begin_iterator->mz, 0, 'f', 6);
else
text +=
QString("%1%2").arg(begin_iterator->mz, 0, 'f', 6).arg(separator);
}
return text;
}
QString
QualifiedMassSpectrum::getPrecursorDataMzValuesAsString(
const QString &separator) const
{
return getPrecursorDataMzValuesAsString(m_precursorIonData, separator);
}
QString
QualifiedMassSpectrum::getMzSortedPrecursorDataMzValuesAsString(
const QString &separator) const
{
// Sort the PrecursorIonData instances by increasing mz values.
// Then craft the string using the mz values.
std::vector<PrecursorIonData> sorted_vector =
getPrecursorIonDataSortedWithMz();
return getPrecursorDataMzValuesAsString(sorted_vector, separator);
}
//! Get the precursor charge.
unsigned int
QualifiedMassSpectrum::getPrecursorCharge(bool *ok_p) const
{
if(!m_precursorIonData.size())
{
return std::numeric_limits<unsigned int>::max();
if(ok_p != nullptr)
*ok_p = false;
}
if(ok_p != nullptr)
*ok_p = true;
return m_precursorIonData.front().charge;
}
QString
QualifiedMassSpectrum::getPrecursorDataChargeValuesAsString(
const std::vector<PrecursorIonData> &precursor_ion_data_vector,
const QString &separator) const
{
QString text;
// We do not want to use the separator if there is only one precursor in the
// vector.
if(precursor_ion_data_vector.size() == 1)
return QString("%1").arg(precursor_ion_data_vector.front().charge);
// If there are more than one precursor, then we should list them joined with
// the separator.
for(auto item : precursor_ion_data_vector)
{
text += QString("%1%2").arg(item.charge).arg(separator);
}
return text;
}
QString
QualifiedMassSpectrum::getPrecursorDataChargeValuesAsString(
const QString &separator) const
{
return getPrecursorDataChargeValuesAsString(m_precursorIonData, separator);
}
QString
QualifiedMassSpectrum::getMzSortedPrecursorDataChargeValuesAsString(
const QString &separator) const
{
// Sort the PrecursorIonData instances by increasing mz values.
// Then craft the string using the mz values.
std::vector<PrecursorIonData> sorted_vector =
getPrecursorIonDataSortedWithMz();
return getPrecursorDataChargeValuesAsString(sorted_vector, separator);
}
//! Get the intensity of the precursor ion.
pappso_double
QualifiedMassSpectrum::getPrecursorIntensity(bool *ok_p) const
{
if(!m_precursorIonData.size())
{
return std::numeric_limits<double>::max();
if(ok_p != nullptr)
*ok_p = false;
}
if(ok_p != nullptr)
*ok_p = true;
return m_precursorIonData.front().intensity;
}
//! Set the scan number of the precursor ion.
void
QualifiedMassSpectrum::setPrecursorSpectrumIndex(
std::size_t precursor_spectrum_index)
{
m_precursorSpectrumIndex = precursor_spectrum_index;
}
//! Get the scan number of the precursor ion.
std::size_t
QualifiedMassSpectrum::getPrecursorSpectrumIndex() const
{
return m_precursorSpectrumIndex;
}
//! Set the scan native id of the precursor ion.
void
QualifiedMassSpectrum::setPrecursorNativeId(const QString &native_id)
{
m_precursorNativeId = native_id;
}
const QString &
QualifiedMassSpectrum::getPrecursorNativeId() const
{
return m_precursorNativeId;
}
void
QualifiedMassSpectrum::appendPrecursorIonData(
const PrecursorIonData &precursor_ion_data)
{
m_precursorIonData.push_back(precursor_ion_data);
}
const std::vector<PrecursorIonData> &
QualifiedMassSpectrum::getPrecursorIonData() const
{
return m_precursorIonData;
}
std::vector<PrecursorIonData>
QualifiedMassSpectrum::getPrecursorIonDataSortedWithMz() const
{
std::vector<PrecursorIonData> new_vector;
new_vector.assign(m_precursorIonData.begin(), m_precursorIonData.end());
std::sort(new_vector.begin(),
new_vector.end(),
[](const PrecursorIonData &a, const PrecursorIonData &b) -> bool {
return a.mz < b.mz;
});
return new_vector;
}
void
QualifiedMassSpectrum::setParameterValue(
QualifiedMassSpectrumParameter parameter, const QVariant &value)
{
auto ret = m_paramsMap.insert(
std::pair<QualifiedMassSpectrumParameter, QVariant>(parameter, value));
if(ret.second == false)
{
ret.first->second = value;
}
}
const QVariant
QualifiedMassSpectrum::getParameterValue(
QualifiedMassSpectrumParameter parameter) const
{
auto it = m_paramsMap.find(parameter);
if(it == m_paramsMap.end())
{
return QVariant();
}
else
{
return it->second;
}
}
std::size_t
QualifiedMassSpectrum::size() const
{
if(msp_massSpectrum == nullptr)
{
throw pappso::PappsoException(QObject::tr("msp_massSpectrum == nullptr"));
}
return msp_massSpectrum.get()->size();
}
QString
QualifiedMassSpectrum::toString() const
{
QString text;
if(msp_massSpectrum != nullptr && msp_massSpectrum.get() != nullptr)
{
QString pointer_string =
QString("msp_massSpectrum.get(): %1 ")
.arg(Utils::pointerToString((void *)msp_massSpectrum.get()));
text += pointer_string;
}
else
text += QString("msp_massSpectrum is nullptr ");
// qDebug() << text;
QString precursor_mz_values_string;
if(m_precursorIonData.size())
precursor_mz_values_string += "Precursor mz values: ";
precursor_mz_values_string += getMzSortedPrecursorDataMzValuesAsString();
precursor_mz_values_string += "\n";
text +=
QString(
"; m_massSpectrumId : %1 \n"
"m_msLevel: %2 ; m_rt (min): %3 ; m_dt (ms): %4 ; prec. spec. "
"index: %5 ; %6")
.arg(m_massSpectrumId.toString())
.arg(m_msLevel)
.arg(getRtInMinutes(), 0, 'f', 2)
.arg(m_dt, 0, 'f', 5)
.arg(m_precursorSpectrumIndex != std::numeric_limits<std::size_t>::max()
? m_precursorSpectrumIndex
: -1)
.arg(precursor_mz_values_string);
return text;
}
} // namespace pappso
pappso::MassSpectrumId
Definition: massspectrumid.h:40
pappso::MassSpectrumId::toString
QString toString() const
Definition: massspectrumid.cpp:135
pappso::PappsoException
Definition: pappsoexception.h:42
pappso::QualifiedMassSpectrum
Class representing a fully specified mass spectrum.
Definition: qualifiedmassspectrum.h:85
pappso::QualifiedMassSpectrum::getMsLevel
uint getMsLevel() const
Get the mass spectrum level.
Definition: qualifiedmassspectrum.cpp:187
pappso::QualifiedMassSpectrum::operator=
QualifiedMassSpectrum & operator=(const QualifiedMassSpectrum &other)
Definition: qualifiedmassspectrum.cpp:83
pappso::QualifiedMassSpectrum::getMassSpectrumCstSPtr
MassSpectrumCstSPtr getMassSpectrumCstSPtr() const
Get the MassSpectrumCstSPtr.
Definition: qualifiedmassspectrum.cpp:141
pappso::QualifiedMassSpectrum::m_isEmptyMassSpectrum
bool m_isEmptyMassSpectrum
Definition: qualifiedmassspectrum.h:168
pappso::QualifiedMassSpectrum::m_precursorIonData
std::vector< PrecursorIonData > m_precursorIonData
Definition: qualifiedmassspectrum.h:190
pappso::QualifiedMassSpectrum::getPrecursorIonDataSortedWithMz
std::vector< PrecursorIonData > getPrecursorIonDataSortedWithMz() const
Definition: qualifiedmassspectrum.cpp:445
pappso::QualifiedMassSpectrum::setPrecursorNativeId
void setPrecursorNativeId(const QString &native_id)
Set the scan native id of the precursor ion.
Definition: qualifiedmassspectrum.cpp:417
pappso::QualifiedMassSpectrum::m_precursorSpectrumIndex
std::size_t m_precursorSpectrumIndex
Index of the spectrum of the precusor ion that was fragmented to yield.
Definition: qualifiedmassspectrum.h:181
pappso::QualifiedMassSpectrum::getDtInMilliSeconds
pappso_double getDtInMilliSeconds() const
Get the drift time in milliseconds.
Definition: qualifiedmassspectrum.cpp:230
pappso::QualifiedMassSpectrum::getPrecursorIonData
const std::vector< PrecursorIonData > & getPrecursorIonData() const
Definition: qualifiedmassspectrum.cpp:438
pappso::QualifiedMassSpectrum::toString
QString toString() const
Definition: qualifiedmassspectrum.cpp:503
pappso::QualifiedMassSpectrum::getPrecursorCharge
uint getPrecursorCharge(bool *ok=nullptr) const
Get the precursor charge.
Definition: qualifiedmassspectrum.cpp:316
pappso::QualifiedMassSpectrum::getRtInMinutes
pappso_double getRtInMinutes() const
Get the retention time in minutes.
Definition: qualifiedmassspectrum.cpp:211
pappso::QualifiedMassSpectrum::m_msLevel
unsigned int m_msLevel
Mass spectrometry level of this mass spectrum.
Definition: qualifiedmassspectrum.h:171
pappso::QualifiedMassSpectrum::setDtInMilliSeconds
void setDtInMilliSeconds(pappso_double rt)
Set the drift time in milliseconds.
Definition: qualifiedmassspectrum.cpp:219
pappso::QualifiedMassSpectrum::~QualifiedMassSpectrum
~QualifiedMassSpectrum()
Destruct this QualifiedMassSpectrum.
Definition: qualifiedmassspectrum.cpp:76
pappso::QualifiedMassSpectrum::getPrecursorNativeId
const QString & getPrecursorNativeId() const
Definition: qualifiedmassspectrum.cpp:423
pappso::QualifiedMassSpectrum::m_rt
pappso_double m_rt
Retention time (in seconds) at which this mass spectrum was acquired.
Definition: qualifiedmassspectrum.h:174
pappso::QualifiedMassSpectrum::m_dt
pappso_double m_dt
Drift time (in milliseconds) at which this mass spectrum was acquired.
Definition: qualifiedmassspectrum.h:177
pappso::QualifiedMassSpectrum::getPrecursorIntensity
pappso_double getPrecursorIntensity(bool *ok=nullptr) const
Get the intensity of the precursor ion.
Definition: qualifiedmassspectrum.cpp:381
pappso::QualifiedMassSpectrum::appendPrecursorIonData
void appendPrecursorIonData(const PrecursorIonData &precursor_ion_data)
Definition: qualifiedmassspectrum.cpp:430
pappso::QualifiedMassSpectrum::m_paramsMap
std::map< QualifiedMassSpectrumParameter, QVariant > m_paramsMap
map containing any parameter value for this spectrum
Definition: qualifiedmassspectrum.h:193
pappso::QualifiedMassSpectrum::msp_massSpectrum
MassSpectrumSPtr msp_massSpectrum
Shared pointer to the mass spectrum.
Definition: qualifiedmassspectrum.h:163
pappso::QualifiedMassSpectrum::getMassSpectrumId
const MassSpectrumId & getMassSpectrumId() const
Get the MassSpectrumId.
Definition: qualifiedmassspectrum.cpp:157
pappso::QualifiedMassSpectrum::getPrecursorDataChargeValuesAsString
QString getPrecursorDataChargeValuesAsString(const std::vector< PrecursorIonData > &precursor_ion_data_vector, const QString &separator="\n") const
Definition: qualifiedmassspectrum.cpp:334
pappso::QualifiedMassSpectrum::setMassSpectrumId
void setMassSpectrumId(const MassSpectrumId &iD)
Set the MassSpectrumId.
Definition: qualifiedmassspectrum.cpp:149
pappso::QualifiedMassSpectrum::setMsLevel
void setMsLevel(uint ms_level)
Set the mass spectrum level.
Definition: qualifiedmassspectrum.cpp:179
pappso::QualifiedMassSpectrum::setPrecursorSpectrumIndex
void setPrecursorSpectrumIndex(std::size_t precursor_scan_num)
Set the scan number of the precursor ion.
Definition: qualifiedmassspectrum.cpp:400
pappso::QualifiedMassSpectrum::getPrecursorDataMzValuesAsString
QString getPrecursorDataMzValuesAsString(const std::vector< PrecursorIonData > &precursor_ion_data_vector, const QString &separator="\n") const
Definition: qualifiedmassspectrum.cpp:258
pappso::QualifiedMassSpectrum::makeQualifiedMassSpectrumCstSPtr
QualifiedMassSpectrumCstSPtr makeQualifiedMassSpectrumCstSPtr() const
Definition: qualifiedmassspectrum.cpp:117
pappso::QualifiedMassSpectrum::isEmptyMassSpectrum
bool isEmptyMassSpectrum() const
Definition: qualifiedmassspectrum.cpp:171
pappso::QualifiedMassSpectrum::getPrecursorMz
pappso_double getPrecursorMz(bool *ok=nullptr) const
Get the precursor m/z ratio.
Definition: qualifiedmassspectrum.cpp:238
pappso::QualifiedMassSpectrum::cloneMassSpectrumSPtr
const QualifiedMassSpectrum & cloneMassSpectrumSPtr()
clone the mass spectrum contained in Qualified Mass Spectrum
Definition: qualifiedmassspectrum.cpp:101
pappso::QualifiedMassSpectrum::getMzSortedPrecursorDataMzValuesAsString
QString getMzSortedPrecursorDataMzValuesAsString(const QString &separator="\n") const
Definition: qualifiedmassspectrum.cpp:301
pappso::QualifiedMassSpectrum::getMassSpectrumSPtr
MassSpectrumSPtr getMassSpectrumSPtr() const
Get the MassSpectrumSPtr.
Definition: qualifiedmassspectrum.cpp:133
pappso::QualifiedMassSpectrum::getMzSortedPrecursorDataChargeValuesAsString
QString getMzSortedPrecursorDataChargeValuesAsString(const QString &separator="\n") const
Definition: qualifiedmassspectrum.cpp:366
pappso::QualifiedMassSpectrum::m_precursorNativeId
QString m_precursorNativeId
Native XML id of the spectrum relative to the mz data native file.
Definition: qualifiedmassspectrum.h:185
pappso::QualifiedMassSpectrum::makeQualifiedMassSpectrumSPtr
QualifiedMassSpectrumSPtr makeQualifiedMassSpectrumSPtr() const
Definition: qualifiedmassspectrum.cpp:110
pappso::QualifiedMassSpectrum::m_massSpectrumId
MassSpectrumId m_massSpectrumId
Id of the mass spectrum.
Definition: qualifiedmassspectrum.h:166
pappso::QualifiedMassSpectrum::setParameterValue
void setParameterValue(QualifiedMassSpectrumParameter parameter, const QVariant &value)
Definition: qualifiedmassspectrum.cpp:461
pappso::QualifiedMassSpectrum::QualifiedMassSpectrum
QualifiedMassSpectrum()
Construct an uninitialized QualifiedMassSpectrum.
Definition: qualifiedmassspectrum.cpp:39
pappso::QualifiedMassSpectrum::size
std::size_t size() const
Definition: qualifiedmassspectrum.cpp:492
pappso::QualifiedMassSpectrum::setMassSpectrumSPtr
void setMassSpectrumSPtr(MassSpectrumSPtr massSpectrum)
Set the MassSpectrumSPtr.
Definition: qualifiedmassspectrum.cpp:125
pappso::QualifiedMassSpectrum::getPrecursorSpectrumIndex
std::size_t getPrecursorSpectrumIndex() const
Get the scan number of the precursor ion.
Definition: qualifiedmassspectrum.cpp:409
pappso::QualifiedMassSpectrum::setRtInSeconds
void setRtInSeconds(pappso_double rt)
Set the retention time in seconds.
Definition: qualifiedmassspectrum.cpp:195
pappso::QualifiedMassSpectrum::getRtInSeconds
pappso_double getRtInSeconds() const
Get the retention time in seconds.
Definition: qualifiedmassspectrum.cpp:203
pappso::QualifiedMassSpectrum::setEmptyMassSpectrum
void setEmptyMassSpectrum(bool is_empty_mass_spectrum)
Definition: qualifiedmassspectrum.cpp:164
pappso::QualifiedMassSpectrum::getParameterValue
const QVariant getParameterValue(QualifiedMassSpectrumParameter parameter) const
Definition: qualifiedmassspectrum.cpp:476
pappso::Utils::pointerToString
static QString pointerToString(const void *const pointer)
Definition: utils.cpp:235
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
pappso::QualifiedMassSpectrumSPtr
std::shared_ptr< QualifiedMassSpectrum > QualifiedMassSpectrumSPtr
Definition: qualifiedmassspectrum.h:41
pappso::PeptideIonNter::a
@ a
pappso::PeptideIonNter::b
@ b
pappso::pappso_double
double pappso_double
A type definition for doubles.
Definition: types.h:48
pappso::QualifiedMassSpectrumCstSPtr
std::shared_ptr< const QualifiedMassSpectrum > QualifiedMassSpectrumCstSPtr
Definition: qualifiedmassspectrum.h:45
pappso::MassSpectrumCstSPtr
std::shared_ptr< const MassSpectrum > MassSpectrumCstSPtr
Definition: massspectrum.h:55
pappso::QualifiedMassSpectrumParameter
QualifiedMassSpectrumParameter
Definition: qualifiedmassspectrum.h:48
pappso::MassSpectrumSPtr
std::shared_ptr< MassSpectrum > MassSpectrumSPtr
Definition: massspectrum.h:54
qualifiedmassspectrum.h
pappso::PrecursorIonData
Definition: qualifiedmassspectrum.h:62