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LmaIsotopeModel.h (Maintainer: Marcel Grunert)

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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: Marcel Grunert $
00025 // --------------------------------------------------------------------------
00026 
00027 
00028 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_LMAISOTOPEMODEL_H
00029 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_LMAISOTOPEMODEL_H
00030 
00031 #include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/InterpolationModel.h>
00032 
00033 namespace OpenMS
00034 {
00042     class LmaIsotopeModel
00043     : public InterpolationModel
00044     {
00045 
00046         public:
00047              
00048             typedef InterpolationModel::CoordinateType CoordinateType;
00049             typedef InterpolationModel::CoordinateType IntensityType;
00050 
00051             enum Averagines{C=0,H,N,O,S,AVERAGINE_NUM};
00052 
00054             LmaIsotopeModel();
00055 
00057             LmaIsotopeModel(const LmaIsotopeModel& source);
00058 
00060             virtual ~LmaIsotopeModel();
00061 
00063             virtual LmaIsotopeModel& operator = (const LmaIsotopeModel& source);
00064 
00066             UInt getCharge();
00067 
00069             static BaseModel<1>* create()
00070             {
00071               return new LmaIsotopeModel();
00072             }
00073 
00075             static const String getProductName()
00076             {
00077               return "LmaIsotopeModel";
00078             }
00079 
00087             void setOffset(CoordinateType offset);
00088 
00090             CoordinateType getOffset();
00091 
00093             void setSamples();
00094             
00098             CoordinateType getCenter() const;
00099 
00100         protected:
00101           
00103             CoordinateType total_intensity_;  
00104             CoordinateType min_;
00105             CoordinateType max_;  
00106 
00107             CoordinateType isotope_stdev_;
00108             UInt charge_;
00109             CoordinateType mean_;
00110             CoordinateType monoisotopic_mz_;
00111             DoubleReal averagine_[AVERAGINE_NUM];
00112             Int max_isotope_;
00113             DoubleReal trim_right_cutoff_;
00114             DoubleReal isotope_distance_;
00115 
00116             void updateMembers_();
00117          };
00118 }
00119 
00120 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_LMAISOTOPEMODEL_H

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