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ModifierRep.h (Maintainer: Chris Bauer)

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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 // $Maintainer: Chris Bauer$
00025 // --------------------------------------------------------------------------
00026 
00027 
00028 #ifndef OPENMS_CHEMISTRY_MODIFIERREP_H
00029 #define OPENMS_CHEMISTRY_MODIFIERREP_H
00030 
00031 #include <map>
00032 #include <vector>
00033 #include <OpenMS/DATASTRUCTURES/String.h>
00034 #include <OpenMS/CONCEPT/Exception.h>
00035 
00036 namespace OpenMS {
00037 
00042 class ModifierRep {
00043 
00044 public:
00048 ModifierRep ();
00052 ModifierRep (const ModifierRep & source);
00056 virtual ~ModifierRep ();
00057 
00062 void setNumberOfModifications(const unsigned int i);
00063 
00068 UInt getNumberOfModifications() const;
00069 
00074 const std::vector<std::vector<double> > & getModificationTable ();
00082 void refreshModificationList (std::map<double,int> & mod_map,const char & c);
00083 
00088 UInt getMaxModificationMasses ();
00089 
00096 std::vector<String> getModificationsForMass (double & m);
00097 
00105 std::vector<String> getModificationsForMass (double & m, const String & seq);
00106 
00107 
00108 protected:
00109 
00110 std::vector<std::vector<double> > modification_table_; 
00111 
00112 int number_of_modifications_; 
00113 
00114 std::map<String,std::vector<String> > mass_mapping_; 
00115 
00116 };
00117 
00118 }
00119 
00120 #endif //OPENMS_CHEMISTRY_MODIFIERREP_H

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