00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * isotope.h 00006 * 00007 * Copyright (C) 2005-2006 Jean Bréfort <jean.brefort@normalesup.org> 00008 * 00009 * This program is free software; you can redistribute it and/or 00010 * modify it under the terms of the GNU General Public License as 00011 * published by the Free Software Foundation; either version 2 of the 00012 * License, or (at your option) any later version. 00013 * 00014 * This program 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 00017 * GNU General Public License for more details. 00018 * 00019 * You should have received a copy of the GNU General Public License 00020 * along with this program; if not, write to the Free Software 00021 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 00022 * USA 00023 */ 00024 00025 #ifndef GCU_ISOTOPE_H 00026 #define GCU_ISOTOPE_H 00027 00028 #include <gcu/chemistry.h> 00029 #include <vector> 00030 00031 using namespace std; 00032 00033 namespace gcu 00034 { 00035 00039 class Isotope: public GcuIsotope 00040 { 00041 public: 00046 Isotope (); 00047 ~Isotope (); 00048 }; 00049 00058 class IsotopicPattern 00059 { 00060 public: 00065 IsotopicPattern (); 00071 IsotopicPattern (int min, int max); 00072 ~IsotopicPattern (); 00073 00080 IsotopicPattern *Simplify (void); 00086 IsotopicPattern *Multiply (IsotopicPattern& pattern); 00092 IsotopicPattern *Square (void); 00097 void Copy (IsotopicPattern& pattern); 00098 00106 void SetValue (int A, double percent); 00111 void Normalize (); 00115 void Clear (); 00119 void Ref () {ref_count++;} 00124 void Unref (); 00130 int GetMinMass () {return m_min;} 00135 int GetMonoNuclNb () {return m_mono;} 00140 double GetMonoMass () {return m_mono_mass;} 00148 void SetMonoMass (double mass); 00156 int GetValues (double **values); 00157 00158 private: 00159 int m_min, m_max, m_mono; 00160 int ref_count; 00161 vector<double> m_values; 00162 double m_mono_mass; 00163 static double epsilon; 00164 }; 00165 00166 } 00167 #endif // GCU_ISOTOPE_H