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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,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Andreas Bertsch $
// $Authors: Marc Sturm $
// --------------------------------------------------------------------------
#ifndef OPENMS_METADATA_GRADIENT_H
#define OPENMS_METADATA_GRADIENT_H
#include <OpenMS/CONCEPT/Exception.h>
#include <OpenMS/DATASTRUCTURES/String.h>
#include <vector>
namespace OpenMS
{
/**
@brief Representation of a HPLC gradient
It consists of several eluents and timepoints.
Linear behaviour between timepoints is assumed.
@ingroup Metadata
*/
class OPENMS_DLLAPI Gradient
{
public:
/// Constructor
Gradient();
/// Copy constructor
Gradient(const Gradient & source);
/// Destructor
~Gradient();
/// Assignment operator
Gradient & operator=(const Gradient & source);
/// Equality operator
bool operator==(const Gradient & source) const;
/// Equality operator
bool operator!=(const Gradient & source) const;
/**
@brief Adds an eluent at the end of the eluent array
@exception Exception::InvalidValue is thrown if the same eluent name is used twice.
*/
void addEluent(const String & eluent);
/// removes all eluents
void clearEluents();
/// returns a const reference to the list of eluents
const std::vector<String> & getEluents() const;
/**
@brief Adds a timepoint at the end of the timepoint array
@exception Exception::OutOfRange is thrown if the new timpoint is before the last timepoint.
*/
void addTimepoint(Int timepoint);
/// removes all timepoints
void clearTimepoints();
/// returns a const reference to the list of timepoints
const std::vector<Int> & getTimepoints() const;
/**
@brief sets the percentage of eluent @p eluent at timepoint @p timepoint
@exception Exception::InvalidValue is thrown if the eluent, timepoint or percentage is invalid.
*/
void setPercentage(const String & eluent, Int timepoint, UInt percentage);
/**
@brief returns a const reference to the percentages
First dimension of the vector is the eluents, second dimension is the timepoints.
*/
const std::vector<std::vector<UInt> > & getPercentages() const;
/**
@brief returns the percentage of an @p eluent at a @p timepoint
@exception Exception::InvalidValue is thrown if the eluent or timepoint is invalid.
*/
UInt getPercentage(const String & eluent, Int timepoint) const;
/// sets all precentage values to 0
void clearPercentages();
/// checks if the percentages of all timepoints add up to 100%
bool isValid() const;
protected:
std::vector<String> eluents_;
std::vector<Int> times_;
// first dimension is eluents, second is times
std::vector<std::vector<UInt> > percentages_;
};
} // namespace OpenMS
#endif // OPENMS_METADATA_GRADIENT_H
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