isotope.h

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

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