Main Page | Namespace List | Class Hierarchy | Alphabetical List | Class List | Directories | File List | Namespace Members | Class Members | File Members

crystalbond.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * crystalbond.h 
00006  *
00007  * Copyright (C) 2002-2004
00008  *
00009  * Developed by Jean Bréfort <jean.brefort@normalesup.org>
00010  *
00011  * This program is free software; you can redistribute it and/or 
00012  * modify it under the terms of the GNU General Public License as 
00013  * published by the Free Software Foundation; either version 2 of the
00014  * License, or (at your option) any later version.
00015  *
00016  * This program 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
00019  * GNU General Public License for more details.
00020  *
00021  * You should have received a copy of the GNU General Public License
00022  * along with this program; if not, write to the Free Software
00023  * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301
00024  * USA
00025  */
00026 
00027 #ifndef CRYSTAL_BOND_H
00028 #define CRYSTAL_BOND_H
00029 
00030 #include <libxml/parser.h>
00031 #include <list>
00032 #include "bond.h"
00033 
00034 using namespace std;
00035 
00036 namespace gcu
00037 {
00038 
00042 class CrystalBond: public Bond 
00043 {
00044 public:
00045         CrystalBond ();
00046         virtual ~CrystalBond ();
00047 
00048 public :
00049         CrystalBond (double X1, double Y1, double Z1, double X2, double Y2, double Z2, double r, float red, float green, float blue, float alpha);
00050         CrystalBond (CrystalBond& cbBond);
00051         CrystalBond& operator= (CrystalBond&);
00052 
00053         void Draw ();
00054         double X1 (void) {return m_dx;}
00055         double Y1 (void) {return m_dy;}
00056         double Z1 (void) {return m_dz;}
00057         double X2 (void) {return m_dx2;}
00058         double Y2 (void) {return m_dy2;}
00059         double Z2 (void) {return m_dz2;}
00060         double Xmax ();
00061         double Ymax ();
00062         double Zmax ();
00063         double Xmin ();
00064         double Ymin ();
00065         double Zmin ();
00066         double Long () {return m_dl;}
00067         void SetPosition (double x, double y, double z, double x1, double y1, double z1);
00068         void SetColor (float red, float green, float blue, float alpha);
00069         void GetColor (double *red, double *green, double *blue, double *alpha);
00070         void SetRadius (double r);
00071         double GetRadius () {return m_dr;};
00072         bool operator== (CrystalBond&);
00073         virtual void Move (double x, double y, double z);
00074         double ScalProd (int h, int k, int l);
00075         void Cleave () {m_nCleave++;}
00076         void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00077         double Distance (double x, double y, double z, bool bFixed);
00078         bool IsCleaved () {return m_nCleave != 0;}
00079         void GetRotation (double& x, double& y, double& z, double& th);
00080         virtual xmlNodePtr Save (xmlDocPtr xml);
00081         virtual bool Load (xmlNodePtr node);
00082         
00083 private :
00084         float m_fBlue, m_fRed, m_fGreen, m_fAlpha;
00085         double m_dx, m_dy, m_dz, m_dx2, m_dy2, m_dz2, m_dr, m_dl;
00086         double m_dxrot, m_dyrot, m_darot;//rotation axis coordinates (z = 0) and angle
00087         int m_nCleave; //0 if not cleaved
00088 };
00089 
00090 typedef list<CrystalBond*> CrystalBondList;
00091 
00092 }// namespace gcu
00093 
00094 #endif // CRYSTAL_BOND_H

Generated on Sat Nov 12 15:50:14 2005 for The Gnome Chemistry Utils by  doxygen 1.4.1