/usr/include/OpenMS/CHEMISTRY/MASSDECOMPOSITION/MassDecomposition.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;
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// --------------------------------------------------------------------------
// $Maintainer: Sandro Andreotti $
// $Authors: Andreas Bertsch $
// --------------------------------------------------------------------------
#ifndef OPENMS_CHEMISTRY_MASSDECOMPOSITION_MASSDECOMPOSITION_H
#define OPENMS_CHEMISTRY_MASSDECOMPOSITION_MASSDECOMPOSITION_H
#include <OpenMS/DATASTRUCTURES/Map.h>
#include <OpenMS/DATASTRUCTURES/String.h>
namespace OpenMS
{
/**
@brief Class represents a decomposition of a mass into amino acids
This class represents a mass decomposition into amino acids. A
decomposition are amino acids given with frequencies which add
up to a specific mass.
*/
class OPENMS_DLLAPI MassDecomposition
{
public:
/**
@name Constructors and destructors
*/
//@{
/// default constructor
MassDecomposition();
/// copy constructor
MassDecomposition(const MassDecomposition & deco);
/// constructor with String as parameter
explicit MassDecomposition(const String & deco);
//@}
/**
@name Operators and accessors
*/
//@{
/// assignment operator
MassDecomposition & operator=(const MassDecomposition & rhs);
/// adds the mass decomposition d to this object
MassDecomposition & operator+=(const MassDecomposition & d);
/// returns the decomposition as a string
String toString() const;
/// returns the decomposition as a string; instead of frequencies the amino acids are repeated
String toExpandedString() const;
/// adds this decomposition and the decomposition given and returns a new composition
MassDecomposition operator+(const MassDecomposition & rhs) const;
/// returns the max frequency of this composition
Size getNumberOfMaxAA() const;
//@}
/**
@name Predicates
*/
//@{
/// less than predicate
bool operator<(const MassDecomposition & rhs) const;
/// equality operator
bool operator==(const String & deco) const;
/// returns true if tag is contained in the mass decomposition
bool containsTag(const String & tag) const;
/// returns true if the mass decomposition if contained in this instance
bool compatible(const MassDecomposition & deco) const;
//@}
protected:
Map<char, Size> decomp_;
Size number_of_max_aa_;
};
} // namespace OpenMS
#endif // OPENMS_CHEMISTRY_MASSDECOMPOSITION_MASSDECOMPOSITION_H
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