/usr/include/OpenMS/DATASTRUCTURES/IsotopeCluster.h is in libopenms-dev 1.11.1-3.
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// OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2013.
//
// This software is released under a three-clause BSD license:
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
// * Neither the name of any author or any participating institution
// may be used to endorse or promote products derived from this software
// without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
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// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Stephan Aiche$
// $Authors: Marc Sturm $
// --------------------------------------------------------------------------
#ifndef OPENMS_DATASTRUCTURES_ISOTOPECLUSTER_H
#define OPENMS_DATASTRUCTURES_ISOTOPECLUSTER_H
#include <OpenMS/CONCEPT/Types.h>
#include <vector>
#include <set>
namespace OpenMS
{
///Stores information about an isotopic cluster (i.e. potential peptide charge variants)
struct OPENMS_DLLAPI IsotopeCluster
{
/// An index e.g. in an MSExperiment
typedef std::pair<Size, Size> IndexPair;
/// A set of index pairs, usually referring to an MSExperiment.
typedef std::set<IndexPair> IndexSet;
///index set with associated charge estimate
struct ChargedIndexSet :
public IndexSet
{
ChargedIndexSet() :
charge(0)
{
}
/// charge estimate (convention: zero means "no charge estimate")
Int charge;
};
IsotopeCluster() :
peaks(),
scans()
{
}
/// peaks in this cluster
ChargedIndexSet peaks;
/// the scans of this cluster
std::vector<Size> scans;
};
} // namespace OPENMS
#endif // OPENMS_DATASTRUCTURES_ISOTOPECLUSTER_H
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