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bond.h

00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * bond.h 00006 * 00007 * Copyright (C) 2002-2003 00008 * 00009 * Developed by Jean Bréfort <jean.brefort@ac-dijon.fr> 00010 * 00011 * This library is free software; you can redistribute it and/or 00012 * modify it under the terms of the GNU Lesser General Public 00013 * License as published by the Free Software Foundation; either 00014 * version 2.1 of the License, or (at your option) any later version. 00015 * 00016 * This library is distributed in the hope that it will be useful, 00017 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00018 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 00019 * Lesser General Public License for more details. 00020 * 00021 * You should have received a copy of the GNU Lesser General Public 00022 * License along with this library; if not, write to the 00023 * Free Software Foundation, Inc., 59 Temple Place - Suite 330, 00024 * Boston, MA 02111-1307, USA. 00025 */ 00026 00027 #ifndef GCU_BOND_H 00028 #define GCU_BOND_H 00029 00030 #include <list> 00031 #include "object.h" 00032 00033 using namespace std; 00034 00035 namespace gcu 00036 { 00037 00038 class Atom; 00039 00044 class Bond: public Object 00045 { 00046 public: 00050 Bond(); 00059 Bond(Atom* first, Atom* last, unsigned char order); 00063 virtual ~Bond(); 00064 00070 virtual Atom* GetAtom(int which); //0 = first, 1 = last, others reserved (for multicentered bonds?) 00077 virtual Atom* GetAtom(Atom* pAtom, int which = 0); //"which" is just a place holder for multicenter bonds; returns an atom different from pAtom 00078 //i.e. the other end of the bond 00082 unsigned char GetOrder(); 00088 void SetOrder(unsigned char Order); 00093 virtual xmlNodePtr Save(xmlDocPtr xml); 00099 virtual bool Load(xmlNodePtr node); 00105 virtual void IncOrder(int n = 1); 00112 virtual bool LoadNode(xmlNodePtr node); 00120 virtual bool SaveNode(xmlDocPtr xml, xmlNodePtr node); 00121 00122 protected: 00126 unsigned char m_order; 00130 Atom *m_Begin; 00134 Atom *m_End;// only 2 centered bonds, other bonds should be covered by derived classes 00135 }; 00136 00137 } // namespace gcu 00138 00139 #endif // GCU_BOND_H

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