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         string m_msg;
00046         int m_start, m_length;
00047 
00048 public:
00052     explicit 
00053     parse_error (const string&  __arg, int start, int length);
00054 
00055     virtual 
00056     ~parse_error () throw ();
00057 
00061     virtual const char* 
00062     what () const throw ();
00066     const char* 
00067     what (int& start, int& length) const throw ();
00068 
00072         void add_offset (int offset) {m_start += offset;}
00073 
00074 };
00075 
00076 class FormulaElt;
00077 
00083 class Formula
00084 {
00085 public:
00091         Formula (string entry) throw (parse_error);
00092         virtual ~Formula ();
00093 
00097         char const *GetMarkup ();
00101         map<int,int> &GetRawFormula ();
00105         char const *GetRawMarkup ();
00112         void SetFormula (string entry) throw (parse_error);
00116         void Clear ();
00123         double GetMolecularWeight (int &prec, bool &artificial);
00129         void CalculateIsotopicPattern (IsotopicPattern &pattern);
00130 
00131 private:
00132         void Parse (string &formula, list<FormulaElt *>&result) throw (parse_error);
00133 
00134 private:
00135         string Entry, Markup, RawMarkup;
00136         map<int,int> Raw;
00137         list<FormulaElt *> Details;
00138         double m_Weight;
00139         int m_WeightPrec;
00140         bool m_WeightCached;
00141         bool m_Artificial;
00142 };
00143         
00144 }
00145 
00146 #endif // GCU_FORMULA_H

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