formula.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * formula.h 
00006  *
00007  * Copyright (C) 2005-2007 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 namespace gcu
00035 {
00041 class parse_error: public std::exception
00042 {
00043 public:
00047     explicit 
00048     parse_error (const std::string&  __arg, int start, int length);
00049 
00050     virtual 
00051     ~parse_error () throw ();
00052 
00056     virtual const char* 
00057     what () const throw ();
00061     const char* 
00062     what (int& start, int& length) const throw ();
00063 
00067         void add_offset (int offset) {m_start += offset;}
00068 
00069 private:
00070         std::string m_msg;
00071         int m_start, m_length;
00072 
00073 };
00074 
00075 class FormulaElt;
00076 
00082 class Formula
00083 {
00084 public:
00090         Formula (std::string entry) throw (parse_error);
00091         virtual ~Formula ();
00092 
00096         char const *GetMarkup ();
00100         std::map<int,int> &GetRawFormula ();
00104         char const *GetRawMarkup ();
00111         void SetFormula (std::string entry) throw (parse_error);
00115         void Clear ();
00122         double GetMolecularWeight (int &prec, bool &artificial);
00128         void CalculateIsotopicPattern (IsotopicPattern &pattern);
00129 
00130         bool BuildConnectivity ();
00131 
00132 private:
00133         void Parse (std::string &formula, std::list<FormulaElt *>&result) throw (parse_error);
00134 
00135 private:
00136         std::string Entry, Markup, RawMarkup;
00137         std::map<int,int> Raw;
00138         std::list<FormulaElt *> Details;
00139         double m_Weight;
00140         int m_WeightPrec;
00141         bool m_WeightCached;
00142         bool m_Artificial;
00143         bool m_ConnectivityCached;
00144 };
00145         
00146 }
00147 
00148 #endif // GCU_FORMULA_H

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