crystalatom.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * crystalatom.h 
00006  *
00007  * Copyright (C) 2002-2004 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 CRYSTAL_ATOM_H
00026 #define CRYSTAL_ATOM_H
00027 
00028 #include <list>
00029 #include <libxml/parser.h>
00030 #include <libxml/parserInternals.h>
00031 #include <libxml/xmlmemory.h>
00032 #include "atom.h"
00033 #include "chemistry.h"
00034 
00035 using namespace std;
00036 
00037 namespace gcu
00038 {
00039 
00043 class CrystalAtom : public Atom
00044 {
00045 public:
00046 /*
00047 The default constructor.
00048 */
00049         CrystalAtom ();
00050 /*
00051 The destructor of CrystalAtom.
00052 */
00053         virtual ~CrystalAtom ();
00054 
00055 public :
00056 /*
00057 @param Z: the atomic number of the new atom.
00058 @param x: the x coordinate of the new atom.
00059 @param y: the y coordinate of the new atom.
00060 @param z: the z coordinate of the new atom.
00061 
00062 Creates an atom.
00063 */
00064         CrystalAtom (int Z, double x, double y, double z);
00070         CrystalAtom (CrystalAtom& caAtom);
00071 /*
00072 @param caAtom: the Atom to copy.
00073 
00074 @return a CrystalAtom identical to caAtom.
00075 */
00076         CrystalAtom& operator= (CrystalAtom& caAtom);
00077 
00081         void Draw ();
00090         void SetColor (float red, float green, float blue, float alpha);
00094         void SetDefaultColor ();
00098         bool HasCustomColor () {return m_bCustomColor;}
00108         void GetColor (double *red, double *green, double *blue, double *alpha);
00114         void SetSize (double r);
00118         double GetSize ();
00123         bool operator== (CrystalAtom& caAtom);
00128         void Cleave () {m_nCleave++;}
00137         double ScalProd (int h, int k, int l);
00150         void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00163         double Distance (double x, double y, double z, bool bFixed);
00167         double r () {return m_Radius.value.value;}
00171         const GcuAtomicRadius& GetRadius () {return m_Radius;}
00175         void SetRadius (const GcuAtomicRadius& r);
00179         bool IsCleaved () {return m_nCleave != 0;}
00186         virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node);
00192         virtual bool LoadNode (xmlNodePtr node);
00193         
00194 protected:
00198         float m_fBlue;
00202         float m_fRed;
00206         float m_fGreen;
00210         float m_fAlpha;
00214         bool m_bCustomColor;
00218         GcuAtomicRadius m_Radius;
00224         int m_nCleave; //0 if not cleaved
00225 };
00226 
00230 typedef list<CrystalAtom*> CrystalAtomList;
00231 
00232 }// namespace gcu
00233 
00234 #endif // CRYSTAL_ATOM_H

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