The Gnome Chemistry Utils 0.13.3
gcr/bond.h
00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * gcr/bond.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_BOND_H
00026 #define GCR_BOND_H
00027 
00028 #include <libxml/parser.h>
00029 #include <list>
00030 #include <gcu/bond.h>
00031 
00032 namespace gcr
00033 {
00034 
00038 class Bond: public gcu::Bond 
00039 {
00040 public:
00041         Bond ();
00042         virtual ~Bond ();
00043 
00044 public :
00045         Bond (double X1, double Y1, double Z1, double X2, double Y2, double Z2, double r, float red, float green, float blue, float alpha);
00046         Bond (Bond& cbBond);
00047         Bond& operator= (Bond&);
00048 
00049         void Draw ();
00050         double X1 (void) {return m_dx;}
00051         double Y1 (void) {return m_dy;}
00052         double Z1 (void) {return m_dz;}
00053         double X2 (void) {return m_dx2;}
00054         double Y2 (void) {return m_dy2;}
00055         double Z2 (void) {return m_dz2;}
00056         double Xmax ();
00057         double Ymax ();
00058         double Zmax ();
00059         double Xmin ();
00060         double Ymin ();
00061         double Zmin ();
00062         double Long () {return m_dl;}
00063         void SetPosition (double x, double y, double z, double x1, double y1, double z1);
00064         void SetColor (float red, float green, float blue, float alpha);
00065         void GetColor (double *red, double *green, double *blue, double *alpha);
00066         void SetRadius (double r);
00067         double GetRadius () {return m_dr;};
00068         bool operator== (Bond&);
00069         virtual void Move (double x, double y, double z);
00070         double ScalProd (int h, int k, int l);
00071         void Cleave () {m_nCleave++;}
00072         void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00073         double Distance (double x, double y, double z, bool bFixed);
00074         bool IsCleaved () {return m_nCleave != 0;}
00075         void GetRotation (double& x, double& y, double& z, double& th);
00076         virtual xmlNodePtr Save (xmlDocPtr xml);
00077         virtual bool Load (xmlNodePtr node);
00078         
00079 private :
00080         float m_fBlue, m_fRed, m_fGreen, m_fAlpha;
00081         double m_dx, m_dy, m_dz, m_dx2, m_dy2, m_dz2, m_dr, m_dl;
00082         double m_dxrot, m_dyrot, m_darot;//rotation axis coordinates (z = 0) and angle
00083         int m_nCleave; //0 if not cleaved
00084 };
00085 
00086 typedef std::list<Bond*> BondList;
00087 
00088 }// namespace gcr
00089 
00090 #endif // GCR_BOND_H