xic.h
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/*******************************************************************************
* * Copyright (c) 2015 Olivier Langella <Olivier.Langella@moulon.inra.fr>.
* *
* * This file is part of MassChroqPRM.
* *
* * MassChroqPRM 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.
* *
* * MassChroqPRM 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 MassChroqPRM. If not, see <http://www.gnu.org/licenses/>.
* *
* * Contributors:
* * Olivier Langella <Olivier.Langella@moulon.inra.fr> - initial API and
* implementation
* ******************************************************************************/
#pragma once
#include <vector>
#include <memory>
#include "../trace/trace.h"
#include "../mzrange.h"
namespace pappso
{
class XicPeak;
class Xic;
typedef std::shared_ptr<const Xic> XicCstSPtr;
typedef std::shared_ptr<Xic> XicSPtr;
class MsRunXic;
class PMSPP_LIB_DECL Xic : public Trace
{
public:
Xic();
virtual ~Xic();
XicCstSPtr makeXicCstSPtr() const;
XicSPtr makeXicSPtr() const;
/** \brief get the number of MS measurement between 2 retention times on this
* xic */
unsigned int getMsPointDistance(pappso_double rt,
pappso_double rt_other) const;
void debugPrintValues() const;
/** @brief sort peaks by retention time
*/
void sortByRetentionTime();
/** @brief get the DataPoint at the given retention time */
const DataPoint &atRetentionTime(pappso_double rt) const;
};
} // namespace pappso
pappso::Trace
A simple container of DataPoint instances.
Definition: trace.h:148
pappso::Xic
Definition: xic.h:44
PMSPP_LIB_DECL
#define PMSPP_LIB_DECL
Definition: exportinmportconfig.h:14
pappso
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
Definition: aa.cpp:39
pappso::XicCstSPtr
std::shared_ptr< const Xic > XicCstSPtr
Definition: xic.h:37
pappso::pappso_double
double pappso_double
A type definition for doubles.
Definition: types.h:48
pappso::XicSPtr
std::shared_ptr< Xic > XicSPtr
Definition: xic.h:39
pappso::DataKind::rt
@ rt
Retention time.
pappso::DataPoint
Definition: datapoint.h:21