isotope.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * isotope.h 
00006  *
00007  * Copyright (C) 2005-2007 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 namespace gcu
00032 {
00033 
00037 class Isotope: public GcuIsotope
00038 {
00039 public:
00044         Isotope ();
00045         ~Isotope ();
00046 };
00047 
00056 class IsotopicPattern
00057 {
00058 public:
00063         IsotopicPattern ();
00069         IsotopicPattern (int min, int max);
00070         ~IsotopicPattern ();
00071 
00078         IsotopicPattern *Simplify (void);
00084         IsotopicPattern *Multiply (IsotopicPattern& pattern);
00090         IsotopicPattern *Square (void);
00095         void Copy (IsotopicPattern& pattern);
00096 
00104         void SetValue (int A, double percent);
00109         void Normalize ();
00113         void Clear ();
00117         void Ref () {ref_count++;}
00122         void Unref ();
00128         int GetMinMass () {return m_min;}
00133         int GetMonoNuclNb () {return m_mono;}
00138         double GetMonoMass () {return m_mono_mass;}
00146         void SetMonoMass (double mass);
00154         int GetValues (double **values);
00155 
00156 private:
00157         int m_min, m_max, m_mono;
00158         int ref_count;
00159         std::vector<double> m_values;
00160         double m_mono_mass;
00161         static double epsilon;
00162 };
00163 
00164 }
00165 #endif  // GCU_ISOTOPE_H

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