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_EXTENDEDISOTOPEMODEL_H 00029 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_EXTENDEDISOTOPEMODEL_H 00030 00031 #include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/InterpolationModel.h> 00032 00033 namespace OpenMS 00034 { 00042 class ExtendedIsotopeModel 00043 : public InterpolationModel 00044 { 00045 00046 public: 00047 typedef InterpolationModel::CoordinateType CoordinateType; 00048 typedef InterpolationModel::CoordinateType IntensityType; 00049 00050 enum Averagines{C=0,H,N,O,S,AVERAGINE_NUM}; 00051 00053 ExtendedIsotopeModel(); 00054 00056 ExtendedIsotopeModel(const ExtendedIsotopeModel& source); 00057 00059 virtual ~ExtendedIsotopeModel(); 00060 00062 virtual ExtendedIsotopeModel& operator = (const ExtendedIsotopeModel& source); 00063 00064 UInt getCharge(); 00065 00067 static BaseModel<1>* create() 00068 { 00069 return new ExtendedIsotopeModel(); 00070 } 00071 00073 static const String getProductName() 00074 { 00075 return "ExtendedIsotopeModel"; 00076 } 00077 00085 void setOffset(CoordinateType offset); 00086 00087 CoordinateType getOffset(); 00088 00090 void setSamples(); 00091 00094 CoordinateType getCenter() const; 00095 00096 protected: 00097 CoordinateType isotope_stdev_; 00098 UInt charge_; 00099 CoordinateType monoisotopic_mz_; 00100 DoubleReal averagine_[AVERAGINE_NUM]; 00101 Int max_isotope_; 00102 DoubleReal trim_right_cutoff_; 00103 DoubleReal isotope_distance_; 00104 00105 void updateMembers_(); 00106 }; 00107 } 00108 00109 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_EXTENDEDISOTOPEMODEL_H
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