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EmgFitter1D.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 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_EMGFITTER1D_H
00028 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_EMGFITTER1D_H
00029 
00030 #include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/LevMarqFitter1D.h>
00031 #include <OpenMS/MATH/STATISTICS/BasicStatistics.h>
00032 
00033 namespace OpenMS
00034 {
00042     class EmgFitter1D 
00043     : public LevMarqFitter1D
00044     {
00045         public:
00046             
00048             EmgFitter1D();
00049             
00051             EmgFitter1D(const EmgFitter1D& source);
00052             
00054             virtual ~EmgFitter1D();
00055             
00057             virtual EmgFitter1D& operator = (const EmgFitter1D& source);
00058             
00060             static Fitter1D* create()
00061             {
00062                 return new EmgFitter1D();
00063             }
00064             
00066             static const String getProductName()
00067             {
00068                 return "EmgFitter1D";
00069             }
00070               
00072             QualityType fit1d(const RawDataArrayType& range, InterpolationModel*& model);
00073             
00074         protected:
00075           
00077           struct Data
00078           {
00079             typedef RawDataPoint1D RawDataPointType;
00080             typedef DPeakArray<RawDataPointType > RawDataArrayType;
00081               
00082             UInt n;
00083             RawDataArrayType set;
00084           };
00085           
00087           void setInitialParameters_(const RawDataArrayType& set);
00088  
00090           static Int residual_(const gsl_vector* x, void* params, gsl_vector* f);
00091         
00093           static Int jacobian_(const gsl_vector* x, void* params, gsl_matrix* J);
00094         
00096           static Int evaluate_(const gsl_vector* x, void* params, gsl_vector* f, gsl_matrix* J);
00097         
00101           void printState_(Int iter, gsl_multifit_fdfsolver * s);  
00102 
00104           CoordinateType height_;
00106           CoordinateType width_;
00108           CoordinateType symmetry_;
00110           CoordinateType retention_;
00111        
00112           void updateMembers_();
00113     };
00114 
00115 }
00116 
00117 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_EMGFITTER1D_H

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