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isotope.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * isotope.h 
00006  *
00007  * Copyright (C) 2005-2006
00008  *
00009  * Developed by Jean Bréfort <jean.brefort@normalesup.org>
00010  *
00011  * This program is free software; you can redistribute it and/or 
00012  * modify it under the terms of the GNU General Public License as 
00013  * published by the Free Software Foundation; either version 2 of the
00014  * License, or (at your option) any later version.
00015  *
00016  * This program is distributed in the hope that it will be useful,
00017  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00018  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019  * GNU General Public License for more details.
00020  *
00021  * You should have received a copy of the GNU General Public License
00022  * along with this program; if not, write to the Free Software
00023  * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
00024  * USA
00025  */
00026 
00027 #ifndef GCU_ISOTOPE_H
00028 #define GCU_ISOTOPE_H
00029 
00030 #include <gcu/chemistry.h>
00031 #include <vector>
00032 
00033 using namespace std;
00034 
00035 namespace gcu
00036 {
00037 
00041 class Isotope: public GcuIsotope
00042 {
00043 public:
00048         Isotope ();
00049         ~Isotope ();
00050 };
00051 
00060 class IsotopicPattern
00061 {
00062 public:
00067         IsotopicPattern ();
00073         IsotopicPattern (int min, int max);
00074         ~IsotopicPattern ();
00075 
00082         IsotopicPattern *Simplify (void);
00088         IsotopicPattern *Multiply (IsotopicPattern& pattern);
00094         IsotopicPattern *Square (void);
00099         void Copy (IsotopicPattern& pattern);
00100 
00108         void SetValue (int A, double percent);
00113         void Normalize ();
00117         void Clear ();
00121         void Ref () {ref_count++;}
00126         void Unref ();
00132         int GetMinMass () {return m_min;}
00137         int GetMonoNuclNb () {return m_mono;}
00142         double GetMonoMass () {return m_mono_mass;}
00150         void SetMonoMass (double mass);
00158         int GetValues (double **values);
00159 
00160 private:
00161         int m_min, m_max, m_mono;
00162         int ref_count;
00163         vector<double> m_values;
00164         double m_mono_mass;
00165         static double epsilon;
00166 };
00167 
00168 }
00169 #endif  // GCU_ISOTOPE_H

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