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crystalatom.h

00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * crystalatom.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_ATOM_H 00028 #define CRYSTAL_ATOM_H 00029 00030 #include <list> 00031 #include <libxml/parser.h> 00032 #include <libxml/parserInternals.h> 00033 #include <libxml/xmlmemory.h> 00034 #include "atom.h" 00035 #include "chemistry.h" 00036 00037 using namespace std; 00038 00039 namespace gcu 00040 { 00041 00045 class CrystalAtom : public Atom 00046 { 00047 public: 00048 /* 00049 The default constructor. 00050 */ 00051 CrystalAtom (); 00052 /* 00053 The destructor of CrystalAtom. 00054 */ 00055 virtual ~CrystalAtom (); 00056 00057 public : 00058 /* 00059 @param Z: the atomic number of the new atom. 00060 @param x: the x coordinate of the new atom. 00061 @param y: the y coordinate of the new atom. 00062 @param z: the z coordinate of the new atom. 00063 00064 Creates an atom. 00065 */ 00066 CrystalAtom (int Z, double x, double y, double z); 00072 CrystalAtom (CrystalAtom& caAtom); 00073 /* 00074 @param caAtom: the Atom to copy. 00075 00076 @return a CrystalAtom identical to caAtom. 00077 */ 00078 CrystalAtom& operator= (CrystalAtom& caAtom); 00079 00083 void Draw (); 00092 void SetColor (float red, float green, float blue, float alpha); 00096 void SetDefaultColor (); 00100 bool HasCustomColor () {return m_bCustomColor;} 00110 void GetColor (double *red, double *green, double *blue, double *alpha); 00116 void SetSize (double r); 00120 double GetSize (); 00125 bool operator== (CrystalAtom& caAtom); 00130 void Cleave () {m_nCleave++;} 00139 double ScalProd (int h, int k, int l); 00152 void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma); 00165 double Distance (double x, double y, double z, bool bFixed); 00169 double r () {return m_Radius.value;} 00173 const GcuAtomicRadius& GetRadius () {return m_Radius;} 00177 void SetRadius (const GcuAtomicRadius& r); 00181 bool IsCleaved () {return m_nCleave != 0;} 00188 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node); 00194 virtual bool LoadNode (xmlNodePtr node); 00195 00196 protected: 00200 float m_fBlue; 00204 float m_fRed; 00208 float m_fGreen; 00212 float m_fAlpha; 00216 bool m_bCustomColor; 00220 GcuAtomicRadius m_Radius; 00226 int m_nCleave; //0 if not cleaved 00227 }; 00228 00232 typedef list<CrystalAtom*> CrystalAtomList; 00233 00234 }// namespace gcu 00235 00236 #endif // CRYSTAL_ATOM_H

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