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: Andreas Bertsch $ 00025 // -------------------------------------------------------------------------- 00026 00027 #ifndef OPENMS_CHEMISTRY_THEORETICALSPECTRUMGENERATOR_H 00028 #define OPENMS_CHEMISTRY_THEORETICALSPECTRUMGENERATOR_H 00029 00030 #include <OpenMS/KERNEL/StandardTypes.h> 00031 #include <OpenMS/DATASTRUCTURES/Param.h> 00032 #include <OpenMS/CHEMISTRY/Residue.h> 00033 #include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h> 00034 00035 namespace OpenMS 00036 { 00037 class AASequence; 00038 00046 class TheoreticalSpectrumGenerator : public DefaultParamHandler 00047 { 00048 public: 00049 00053 00054 TheoreticalSpectrumGenerator(); 00055 00057 TheoreticalSpectrumGenerator(const TheoreticalSpectrumGenerator& source); 00058 00060 virtual ~TheoreticalSpectrumGenerator(); 00062 00064 TheoreticalSpectrumGenerator& operator = (const TheoreticalSpectrumGenerator& tsg); 00065 00069 00070 void getSpectrum(PeakSpectrum& spec, const AASequence& peptide, Int charge = 1); 00071 00073 void addPeaks(PeakSpectrum& spectrum, const AASequence& peptide, Residue::ResidueType res_type, Int charge = 1); 00074 00076 void addPrecursorPeaks(PeakSpectrum& spec, const AASequence& peptide, Int charge = 1); 00078 00079 private: 00080 00081 Peak1D p_; 00082 }; 00083 } 00084 00085 #endif
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