The Gnome Chemistry Utils 0.13.3
|
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