isotope.h

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// -*- C++ -*-

/*
 * Gnome Chemistry Utils
 * isotope.h
 *
 * Copyright (C) 2005-2008 Jean Bréfort <jean.brefort@normalesup.org>
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License as
 * published by the Free Software Foundation; either version 3 of the
 * License, or (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
 * USA
 */

#ifndef GCU_ISOTOPE_H
#define GCU_ISOTOPE_H

#include <gcu/chemistry.h>
#include <gcu/value.h>
#include <vector>

namespace gcu
{

class Isotope: public GcuIsotope
{
public:
        Isotope ();
        ~Isotope ();
};

class IsotopicPattern
{
public:
        IsotopicPattern ();
        IsotopicPattern (int min, int max);
        ~IsotopicPattern ();

        IsotopicPattern *Simplify (void);
        IsotopicPattern *Multiply (IsotopicPattern& pattern);
        IsotopicPattern *Square (void);
        void Copy (IsotopicPattern& pattern);

        void SetValue (int A, double percent);
        void Normalize ();
        void Clear ();
        void Ref () {ref_count++;}
        void Unref ();
        int GetMinMass () {return m_min;}
        int GetMonoNuclNb () {return m_mono;}
        SimpleValue const &GetMonoMass () {return m_mono_mass;}
        void SetMonoMass (SimpleValue mass);
        int GetValues (double **values);

private:
        int m_min, m_max, m_mono;
        int ref_count;
        std::vector < double > m_values;
        SimpleValue m_mono_mass;
        static double epsilon;
};

}
#endif  // GCU_ISOTOPE_H