# formula.h

    00001 // -*- C++ -*-
    00002
    00003 /*
    00004  * Gnome Chemistry Utils
    00005  * formula.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_FORMULA_H
    00026 #define GCU_FORMULA_H
    00027
    00028 #include <string>
    00029 #include <map>
    00030 #include <list>
    00031 #include <stdexcept>
    00032 #include "isotope.h"
    00033
    00034 using namespace std;
    00035
    00036 namespace gcu
    00037 {
    00043 class parse_error: public exception
    00044 {
    00045 public:
    00049     explicit
    00050     parse_error (const string&  __arg, int start, int length);
    00051
    00052     virtual
    00053     ~parse_error () throw ();
    00054
    00058     virtual const char*
    00059     what () const throw ();
    00063     const char*
    00064     what (int& start, int& length) const throw ();
    00065
    00069         void add_offset (int offset) {m_start += offset;}
    00070
    00071 private:
    00072         string m_msg;
    00073         int m_start, m_length;
    00074
    00075 };
    00076
    00077 class FormulaElt;
    00078
    00084 class Formula
    00085 {
    00086 public:
    00092         Formula (string entry) throw (parse_error);
    00093         virtual ~Formula ();
    00094
    00098         char const *GetMarkup ();
    00102         map<int,int> &GetRawFormula ();
    00106         char const *GetRawMarkup ();
    00113         void SetFormula (string entry) throw (parse_error);
    00117         void Clear ();
    00124         double GetMolecularWeight (int &prec, bool &artificial);
    00130         void CalculateIsotopicPattern (IsotopicPattern &pattern);
    00131
    00132 private:
    00133         void Parse (string &formula, list<FormulaElt *>&result) throw (parse_error);
    00134
    00135 private:
    00136         string Entry, Markup, RawMarkup;
    00137         map<int,int> Raw;
    00138         list<FormulaElt *> Details;
    00139         double m_Weight;
    00140         int m_WeightPrec;
    00141         bool m_WeightCached;
    00142         bool m_Artificial;
    00143 };
    00144
    00145 }
    00146
    00147 #endif // GCU_FORMULA_H