/usr/include/OpenMS/CHEMISTRY/WeightWrapper.h is in libopenms-dev 1.11.1-5.
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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.
//
// --------------------------------------------------------------------------
// $Maintainer: Chris Bielow$
// $Authors: Chris Bielow $
// --------------------------------------------------------------------------
#ifndef OPENMS_CHEMISTRY_WEIGHTWRAPPER_H
#define OPENMS_CHEMISTRY_WEIGHTWRAPPER_H
#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
#include <OpenMS/CHEMISTRY/AASequence.h>
namespace OpenMS
{
/**
@brief Encapsulated weight queries to simplify mono vs average weight computation
Supports EmpiricalFormula's and AASequence's getMonoWeight() and getAverageWeight()
*/
class OPENMS_DLLAPI WeightWrapper
{
public:
enum WEIGHTMODE {AVERAGE = 0, MONO, SIZE_OF_WEIGHTMODE};
/**
@brief constructor
*/
WeightWrapper();
/**
@brief constructor
*/
WeightWrapper(const WEIGHTMODE weight_mode);
/**
@brief destructor
*/
virtual ~WeightWrapper();
/**
@brief copy constructor
*/
WeightWrapper(const WeightWrapper & source);
/**
@brief Sets the weight mode (MONO or AVERAGE)
Sets the mode in which getWeight() calls are answered.
*/
void setWeightMode(const WEIGHTMODE mode);
/**
@brief Gets the weight mode (MONO or AVERAGE)
Gets the mode in which getWeight() calls are answered.
*/
WEIGHTMODE getWeightMode() const;
/**
@brief returns the weight of either mono or average value
Which weight is returned depends on the current weight-mode.
@return DoubleReal weight in u
*/
DoubleReal getWeight(const AASequence & aa) const;
/**
@brief returns the weight of either mono or average value
Which weight is returned depends on the current weight-mode.
@return DoubleReal weight in u
*/
DoubleReal getWeight(const EmpiricalFormula & ef) const;
/**
@brief returns the weight of either mono or average value
Which weight is returned depends on the current weight-mode.
@return DoubleReal weight in u
*/
DoubleReal getWeight(const Residue & r, Residue::ResidueType res_type = Residue::Full) const;
private:
WEIGHTMODE weight_mode_; ///< one of WeightWrapper::WEIGHTMODE's values
};
}
#endif // OPENMS_CHEMISTRY_WeightWrapper_H
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