/usr/include/libpwiz/pwiz/data/msdata/SpectrumInfo.hpp is in libpwiz-dev 3.0.9393-1+b2.
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// $Id: SpectrumInfo.hpp 2842 2011-07-07 22:11:07Z chambm $
//
//
// Original author: Darren Kessner <darren@proteowizard.org>
//
// Copyright 2008 Spielberg Family Center for Applied Proteomics
// Cedars-Sinai Medical Center, Los Angeles, California 90048
//
// Licensed under the Apache License, Version 2.0 (the "License");
// you may not use this file except in compliance with the License.
// You may obtain a copy of the License at
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software
// distributed under the License is distributed on an "AS IS" BASIS,
// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
// See the License for the specific language governing permissions and
// limitations under the License.
//
#ifndef _SPECTRUMINFO_HPP_
#define _SPECTRUMINFO_HPP_
#include "pwiz/utility/misc/Export.hpp"
#include "MSData.hpp"
namespace pwiz {
namespace msdata {
/// simple structure for holding Spectrum info
struct PWIZ_API_DECL SpectrumInfo
{
/// structure for Precursor info
struct PWIZ_API_DECL PrecursorInfo
{
size_t index;
double mz;
double intensity;
double charge;
PrecursorInfo() : index((size_t)-1), mz(0), intensity(0), charge(0) {}
};
size_t index;
std::string id;
int scanNumber;
CVID massAnalyzerType;
int scanEvent;
int msLevel;
bool isZoomScan;
double retentionTime; // seconds
std::string filterString;
double mzLow;
double mzHigh;
double basePeakMZ;
double basePeakIntensity;
double totalIonCurrent;
double thermoMonoisotopicMZ;
double ionInjectionTime;
std::vector<PrecursorInfo> precursors;
size_t dataSize;
std::vector<MZIntensityPair> data;
SpectrumInfo();
SpectrumInfo(const Spectrum& spectrum);
void update(const Spectrum& spectrum, bool getBinaryData = false);
void clearBinaryData();
// some helper functions
std::string massAnalyzerTypeAbbreviation() const;
double mzFromFilterString() const;
};
} // namespace msdata
} // namespace pwiz
#endif // _SPECTRUMINFO_HPP_
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