The Gnome Chemistry Utils: isotope.h Source File

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# 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