The Gnome Chemistry Utils 0.13.3
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00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemisty Utils 00005 * gcr/document.h 00006 * 00007 * Copyright (C) 2002-2010 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 GCR_DOCUMENT_H 00026 #define GCR_DOCUMENT_H 00027 00028 #include <libxml/tree.h> 00029 #include <glib.h> 00030 #include "atom.h" 00031 #include "bond.h" 00032 #include "line.h" 00033 #include "cleavage.h" 00034 #include <gcu/chemistry.h> 00035 #include <gcu/macros.h> 00036 #include <gcu/gldocument.h> 00037 00038 namespace gcu { 00039 class Application; 00040 class Matrix; 00041 class SpaceGroup; 00042 } 00043 00045 namespace gcr { 00046 00047 class View; 00048 00068 enum Lattice { 00069 cubic=0, 00070 body_centered_cubic, 00071 face_centered_cubic, 00072 hexagonal, 00073 tetragonal, 00074 body_centered_tetragonal, 00075 orthorhombic, 00076 base_centered_orthorhombic, 00077 body_centered_orthorhombic, 00078 face_centered_orthorhombic, 00079 rhombohedral, 00080 monoclinic, 00081 base_centered_monoclinic, 00082 triclinic 00083 }; 00084 00088 class Document: public gcu::GLDocument 00089 { 00090 public: 00094 Document (gcu::Application *App); 00098 virtual ~Document (); 00099 00110 void ParseXMLTree (xmlNode* xml); 00115 void Update (); 00119 View* GetView (); 00120 00126 void Draw (gcu::Matrix const &m) const; 00127 00134 virtual View* CreateNewView (); 00141 virtual Atom* CreateNewAtom (); 00148 virtual Line* CreateNewLine (); 00154 virtual Cleavage* CreateNewCleavage (); 00159 xmlDocPtr BuildXMLTree () const; 00165 virtual const char* GetProgramId () const; 00166 00174 bool SetProperty (unsigned property, char const *value); 00175 00182 std::string GetProperty (unsigned property) const; 00183 00188 bool Loaded () throw (gcu::LoaderError); 00192 void AddChild (Object* object); 00197 gcu::SpaceGroup const *FindSpaceGroup (); 00201 void Reinit (); 00202 AtomList* GetAtomList () {return &AtomDef;} 00203 CleavageList *GetCleavageList () {return &Cleavages;} 00204 LineList* GetLineList () {return &LineDef;} 00205 void GetCell (Lattice *lattice, double *a, double *b, double *c, double *alpha, double *beta, double *gamma); 00206 void SetCell (Lattice lattice, double a, double b, double c, double alpha, double beta, double gamma); 00207 void GetSize (double* xmin, double* xmax, double* ymin, double* ymax, double* zmin, double* zmax); 00208 void SetSize (double xmin, double xmax, double ymin, double ymax, double zmin, double zmax); 00209 00210 protected: 00214 void Init (); 00220 virtual bool LoadNewView (xmlNodePtr node); 00221 00222 private: 00223 void Duplicate (Atom& Atom); 00224 void Duplicate (Line& Line); 00225 00226 protected: 00230 Lattice m_lattice; 00234 gdouble m_a; 00238 gdouble m_b; 00242 gdouble m_c; 00246 gdouble m_alpha; 00250 gdouble m_beta; 00254 gdouble m_gamma; 00258 gdouble m_xmin; 00262 gdouble m_ymin; 00266 gdouble m_zmin; 00270 gdouble m_xmax; 00274 gdouble m_ymax; 00278 gdouble m_zmax; 00282 AtomList AtomDef; 00286 AtomList Atoms; 00290 LineList LineDef; 00294 LineList Lines; 00298 CleavageList Cleavages; 00302 std::list <View *> m_Views; 00303 00307 GCU_RO_PROP (std::string, NameCommon) 00311 GCU_RO_PROP (std::string, NameSystematic) 00315 GCU_RO_PROP (std::string, NameMineral) 00319 GCU_RO_PROP (std::string, NameStructure) 00330 GCU_PROP (gcu::SpaceGroup const *, SpaceGroup) 00343 GCU_PROP (bool, AutoSpaceGroup) 00344 00348 GCU_PROP (bool, FixedSize); 00349 }; 00350 00354 extern gchar const *LatticeName[]; 00355 00356 } // namespace gcr 00357 00358 #endif // GCR_DOCUMENT_H