The Gnome Chemistry Utils 0.13.3
isotope.h
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00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * isotope.h 
00006  *
00007  * Copyright (C) 2005-2008 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 <gcu/value.h>
00030 #include <vector>
00031 
00033 namespace gcu
00034 {
00035 
00039 class Isotope: public GcuIsotope
00040 {
00041 public:
00046         Isotope ();
00050         ~Isotope ();
00051 };
00052 
00061 class IsotopicPattern
00062 {
00063 public:
00068         IsotopicPattern ();
00074         IsotopicPattern (int min, int max);
00075         ~IsotopicPattern ();
00076 
00083         IsotopicPattern *Simplify (void);
00089         IsotopicPattern *Multiply (IsotopicPattern& pattern);
00095         IsotopicPattern *Square (void);
00100         void Copy (IsotopicPattern& pattern);
00101 
00109         void SetValue (int A, double percent);
00114         void Normalize ();
00118         void Clear ();
00122         void Ref () {ref_count++;}
00127         void Unref ();
00133         int GetMinMass () {return m_min;}
00138         int GetMonoNuclNb () {return m_mono;}
00143         SimpleValue const &GetMonoMass () {return m_mono_mass;}
00151         void SetMonoMass (SimpleValue mass);
00159         int GetValues (double **values);
00160 
00161 private:
00162         int m_min, m_max, m_mono;
00163         int ref_count;
00164         std::vector < double > m_values;
00165         SimpleValue m_mono_mass;
00166         static double epsilon;
00167 };
00168 
00169 }
00170 #endif  // GCU_ISOTOPE_H