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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