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crystaldoc.h

00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemisty Utils 00005 * crystaldoc.h 00006 * 00007 * Copyright (C) 2002-2004 00008 * 00009 * Developed by Jean Bréfort <jean.brefort@normalesup.org> 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 CRYSTAL_DOC_H 00028 #define CRYSTAL_DOC_H 00029 00030 #include <libxml/tree.h> 00031 #include <glib.h> 00032 #include "chemistry.h" 00033 #include "crystalatom.h" 00034 #include "crystalbond.h" 00035 #include "crystalline.h" 00036 #include "crystalcleavage.h" 00037 00038 namespace gcu 00039 { 00040 00041 class CrystalView; 00042 00062 enum gcLattices {cubic=0, 00063 body_centered_cubic, 00064 face_centered_cubic, 00065 hexagonal, 00066 tetragonal, 00067 body_centered_tetragonal, 00068 orthorhombic, 00069 base_centered_orthorhombic, 00070 body_centered_orthorhombic, 00071 face_centered_orthorhombic, 00072 rhombohedral, 00073 monoclinic, 00074 base_centered_monoclinic, 00075 triclinic 00076 }; 00077 00081 class CrystalDoc 00082 { 00083 public: 00087 CrystalDoc (); 00091 virtual ~CrystalDoc (); 00092 00103 void ParseXMLTree (xmlNode* xml); 00108 void Update (); 00112 CrystalView* GetView (); 00116 bool IsDirty () {return m_bDirty;} 00120 virtual void SetDirty (); 00124 void Draw (); 00128 gdouble GetMaxDist () {return m_dDist;} 00135 virtual CrystalView* CreateNewView (); 00142 virtual CrystalAtom* CreateNewAtom (); 00149 virtual CrystalLine* CreateNewLine (); 00155 virtual CrystalCleavage* CreateNewCleavage (); 00160 xmlDocPtr BuildXMLTree (); 00166 virtual const char* GetProgramId (); 00167 00168 protected: 00172 void Init (); 00176 void Reinit (); 00182 virtual bool LoadNewView (xmlNodePtr node); 00183 00184 private: 00185 void Duplicate (CrystalAtom& Atom); 00186 void Duplicate (CrystalLine& Line); 00187 00188 protected: 00192 gcLattices m_lattice; 00196 gdouble m_a; 00200 gdouble m_b; 00204 gdouble m_c; 00208 gdouble m_alpha; 00212 gdouble m_beta; 00216 gdouble m_gamma; 00220 gdouble m_xmin; 00224 gdouble m_ymin; 00228 gdouble m_zmin; 00232 gdouble m_xmax; 00236 gdouble m_ymax; 00240 gdouble m_zmax; 00244 gdouble m_dDist; //maximum distance between an object and the center 00248 gboolean m_bFixedSize; //true if cleavages must not change positions in the view 00252 CrystalAtomList AtomDef; 00256 CrystalAtomList Atoms; 00260 CrystalLineList LineDef; 00264 CrystalLineList Lines; 00268 CrystalCleavageList Cleavages; 00272 list <CrystalView *> m_Views; 00277 bool m_bDirty; 00281 bool m_bEmpty; 00282 }; 00283 00284 } //namespace gcu 00285 00286 #endif //CRYSTAL_DOC_H

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