ProteoWizard
pwiz
data
msdata
SpectrumInfo.hpp
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//
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// $Id$
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//
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//
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// Original author: Darren Kessner <darren@proteowizard.org>
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//
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// Copyright 2008 Spielberg Family Center for Applied Proteomics
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// Cedars-Sinai Medical Center, Los Angeles, California 90048
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//
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// Licensed under the Apache License, Version 2.0 (the "License");
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// you may not use this file except in compliance with the License.
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// You may obtain a copy of the License at
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//
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// http://www.apache.org/licenses/LICENSE-2.0
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//
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// Unless required by applicable law or agreed to in writing, software
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// distributed under the License is distributed on an "AS IS" BASIS,
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// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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// See the License for the specific language governing permissions and
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// limitations under the License.
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//
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#ifndef _SPECTRUMINFO_HPP_
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#define _SPECTRUMINFO_HPP_
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#include "
pwiz/utility/misc/Export.hpp
"
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#include "
MSData.hpp
"
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namespace
pwiz
{
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namespace
msdata {
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/// simple structure for holding Spectrum info
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struct
PWIZ_API_DECL
SpectrumInfo
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{
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/// structure for Precursor info
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struct
PWIZ_API_DECL
PrecursorInfo
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{
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size_t
index
;
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double
mz
;
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double
intensity
;
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double
charge
;
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PrecursorInfo
() : index((size_t)-1),
mz
(0), intensity(0), charge(0) {}
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};
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size_t
index
;
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std::string
id
;
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int
scanNumber
;
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CVID
massAnalyzerType
;
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int
scanEvent
;
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int
msLevel
;
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bool
isZoomScan
;
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double
retentionTime
;
// seconds
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std::string
filterString
;
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double
mzLow
;
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double
mzHigh
;
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double
basePeakMZ
;
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double
basePeakIntensity
;
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double
totalIonCurrent
;
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double
thermoMonoisotopicMZ
;
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double
ionInjectionTime
;
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std::vector<PrecursorInfo>
precursors
;
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size_t
dataSize
;
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std::vector<MZIntensityPair>
data
;
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SpectrumInfo
();
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SpectrumInfo
(
const
Spectrum
& spectrum);
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void
update
(
const
Spectrum
& spectrum,
bool
getBinaryData =
false
);
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void
clearBinaryData
();
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// some helper functions
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std::string
massAnalyzerTypeAbbreviation
()
const
;
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double
mzFromFilterString
()
const
;
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};
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}
// namespace msdata
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}
// namespace pwiz
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#endif // _SPECTRUMINFO_HPP_
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pwiz::msdata::SpectrumInfo
simple structure for holding Spectrum info
Definition:
SpectrumInfo.hpp:38
pwiz::msdata::SpectrumInfo::SpectrumInfo
SpectrumInfo(const Spectrum &spectrum)
pwiz::msdata::SpectrumInfo::basePeakMZ
double basePeakMZ
Definition:
SpectrumInfo.hpp:61
pwiz::msdata::Spectrum
The structure that captures the generation of a peak list (including the underlying acquisitions)
Definition:
MSData.hpp:506
pwiz
Definition:
ChromatogramList_Filter.hpp:36
MSData.hpp
pwiz::msdata::SpectrumInfo::massAnalyzerType
CVID massAnalyzerType
Definition:
SpectrumInfo.hpp:53
pwiz::msdata::SpectrumInfo::dataSize
size_t dataSize
Definition:
SpectrumInfo.hpp:67
pwiz::msdata::SpectrumInfo::index
size_t index
Definition:
SpectrumInfo.hpp:50
pwiz::msdata::SpectrumInfo::basePeakIntensity
double basePeakIntensity
Definition:
SpectrumInfo.hpp:62
pwiz::msdata::SpectrumInfo::msLevel
int msLevel
Definition:
SpectrumInfo.hpp:55
PWIZ_API_DECL
#define PWIZ_API_DECL
Definition:
Export.hpp:32
pwiz::msdata::SpectrumInfo::isZoomScan
bool isZoomScan
Definition:
SpectrumInfo.hpp:56
pwiz::msdata::SpectrumInfo::retentionTime
double retentionTime
Definition:
SpectrumInfo.hpp:57
pwiz::msdata::SpectrumInfo::id
std::string id
Definition:
SpectrumInfo.hpp:51
Export.hpp
pwiz::msdata::SpectrumInfo::clearBinaryData
void clearBinaryData()
pwiz::msdata::SpectrumInfo::PrecursorInfo::index
size_t index
Definition:
SpectrumInfo.hpp:42
pwiz::msdata::SpectrumInfo::PrecursorInfo
structure for Precursor info
Definition:
SpectrumInfo.hpp:41
pwiz::msdata::SpectrumInfo::filterString
std::string filterString
Definition:
SpectrumInfo.hpp:58
pwiz::msdata::SpectrumInfo::mzLow
double mzLow
Definition:
SpectrumInfo.hpp:59
pwiz::msdata::SpectrumInfo::PrecursorInfo::intensity
double intensity
Definition:
SpectrumInfo.hpp:44
pwiz::msdata::SpectrumInfo::SpectrumInfo
SpectrumInfo()
pwiz::msdata::SpectrumInfo::scanNumber
int scanNumber
Definition:
SpectrumInfo.hpp:52
pwiz::msdata::SpectrumInfo::scanEvent
int scanEvent
Definition:
SpectrumInfo.hpp:54
pwiz::msdata::SpectrumInfo::PrecursorInfo::mz
double mz
Definition:
SpectrumInfo.hpp:43
pwiz::msdata::SpectrumInfo::thermoMonoisotopicMZ
double thermoMonoisotopicMZ
Definition:
SpectrumInfo.hpp:64
pwiz::chemistry::Ion::mz
double mz(double neutralMass, int protonDelta, int electronDelta=0, int neutronDelta=0)
Definition:
Ion.hpp:78
pwiz::msdata::SpectrumInfo::precursors
std::vector< PrecursorInfo > precursors
Definition:
SpectrumInfo.hpp:66
pwiz::msdata::SpectrumInfo::PrecursorInfo::charge
double charge
Definition:
SpectrumInfo.hpp:45
pwiz::msdata::SpectrumInfo::totalIonCurrent
double totalIonCurrent
Definition:
SpectrumInfo.hpp:63
pwiz::msdata::SpectrumInfo::mzHigh
double mzHigh
Definition:
SpectrumInfo.hpp:60
pwiz::msdata::SpectrumInfo::massAnalyzerTypeAbbreviation
std::string massAnalyzerTypeAbbreviation() const
pwiz::msdata::SpectrumInfo::data
std::vector< MZIntensityPair > data
Definition:
SpectrumInfo.hpp:68
pwiz::msdata::SpectrumInfo::mzFromFilterString
double mzFromFilterString() const
pwiz::msdata::SpectrumInfo::PrecursorInfo::PrecursorInfo
PrecursorInfo()
Definition:
SpectrumInfo.hpp:47
pwiz::msdata::SpectrumInfo::update
void update(const Spectrum &spectrum, bool getBinaryData=false)
pwiz::msdata::SpectrumInfo::ionInjectionTime
double ionInjectionTime
Definition:
SpectrumInfo.hpp:65
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