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IsotopeDistribution.h (Maintainer: Clemens Groepl, Andreas Bertsch)

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00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // --------------------------------------------------------------------------
00005 //                   OpenMS Mass Spectrometry Framework 
00006 // --------------------------------------------------------------------------
00007 //  Copyright (C) 2003-2008 -- Oliver Kohlbacher, Knut Reinert
00008 //
00009 //  This library is free software; you can redistribute it and/or
00010 //  modify it under the terms of the GNU Lesser General Public
00011 //  License as published by the Free Software Foundation; either
00012 //  version 2.1 of the License, or (at your option) any later version.
00013 //
00014 //  This library is distributed in the hope that it will be useful,
00015 //  but WITHOUT ANY WARRANTY; without even the implied warranty of
00016 //  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
00017 //  Lesser General Public License for more details.
00018 //
00019 //  You should have received a copy of the GNU Lesser General Public
00020 //  License along with this library; if not, write to the Free Software
00021 //  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
00022 //
00023 // --------------------------------------------------------------------------
00024 // $Maintainer: Clemens Groepl, Andreas Bertsch $
00025 // --------------------------------------------------------------------------
00026 
00027 #ifndef OPENMS_CHEMISTRY_ISOTOPEDISTRIBUTION_H
00028 #define OPENMS_CHEMISTRY_ISOTOPEDISTRIBUTION_H
00029 
00030 #include <OpenMS/CONCEPT/Types.h>
00031 
00032 #include <utility>
00033 #include <vector>
00034 
00035 namespace OpenMS
00036 {
00045   class IsotopeDistribution
00046   {
00047     public:
00048 
00050 
00051 
00052       typedef std::vector<std::pair<UInt, double> > ContainerType;
00053       typedef ContainerType::iterator iterator;
00054       typedef ContainerType::iterator Iterator;
00055       typedef ContainerType::const_iterator const_iterator;
00056       typedef ContainerType::const_iterator ConstIterator;
00058 
00060 
00061 
00064       IsotopeDistribution();
00065 
00067       IsotopeDistribution(UInt max_isotope);
00068 
00070       IsotopeDistribution(const IsotopeDistribution& isotope_distribution);
00071 
00073       virtual ~IsotopeDistribution();
00075   
00077 
00078 
00084       void setMaxIsotope(UInt max_isotope);
00085       
00087       UInt getMaxIsotope() const;
00088 
00090       void set(const ContainerType& distribution);
00091 
00093       const ContainerType& getContainer() const;
00094 
00096       UInt getMax() const;
00097 
00099       UInt getMin() const;
00100 
00102       UInt size() const;
00103 
00105       void clear();
00106 
00113       void estimateFromPeptideWeight(double average_weight);
00114 
00120       void renormalize();
00121       
00130       void trimRight(DoubleReal cutoff); 
00131 
00140       void trimLeft(DoubleReal cutoff); 
00142       
00144 
00145 
00146       IsotopeDistribution& operator = (const IsotopeDistribution& isotope_distribution);
00147       
00149       IsotopeDistribution operator + (const IsotopeDistribution& isotope_distribution) const;
00150 
00152       IsotopeDistribution& operator += (const IsotopeDistribution& isotope_distribution);
00153 
00155       IsotopeDistribution operator * (UInt factor) const;
00156 
00158       IsotopeDistribution& operator *= (UInt factor);
00159 
00161       bool operator == (const IsotopeDistribution& isotope_distribution) const;
00162 
00164       bool operator != (const IsotopeDistribution& isotope_distribution) const;
00166 
00168 
00169       inline Iterator begin() { return distribution_.begin(); }
00170 
00171       inline Iterator end()   { return distribution_.end(); }
00172 
00173       inline ConstIterator begin() const { return distribution_.begin(); }
00174 
00175       inline ConstIterator end() const { return distribution_.end(); }
00177 
00178     protected:
00179 
00181       void convolve_(ContainerType& result, const ContainerType& left, const ContainerType& right) const;
00182 
00184       void convolvePow_(ContainerType& result, const ContainerType& input, UInt factor) const;
00185 
00187       void convolveSquare_(ContainerType& result, const ContainerType& input) const;
00188 
00190       UInt max_isotope_;
00191 
00193       ContainerType distribution_;
00194   };
00195 
00196 } // namespace OpenMS
00197 
00198 #endif // OPENMS_CHEMISTRY_ISOTOPEDISTRIBUTION_H

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