The Gnome Chemistry Utils 0.13.3
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00001 // -*- C++ -*- 00002 00003 /* 00004 * Gnome Chemistry Utils 00005 * gcr/line.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_LINE_H 00026 #define GCR_LINE_H 00027 00028 #include <libxml/parser.h> 00029 #include <list> 00030 00032 namespace gcr { 00033 00042 enum LineType 00043 { 00044 edges = 0, 00045 diagonals, 00046 medians, 00047 normal, 00048 unique 00049 }; 00050 00054 class Line 00055 { 00056 public: 00060 Line (); 00064 virtual ~Line (); 00065 00066 public : 00083 Line (LineType Type, double X1, double Y1, double Z1, double X2, double Y2, double Z2, double r, float red, float green, float blue, float alpha); 00089 Line (Line& clLine); 00096 Line& operator= (Line& clLine); 00097 00101 double X1 (void) {return m_dx;} 00105 double Y1 (void) {return m_dy;} 00109 double Z1 (void) {return m_dz;} 00113 double X2 (void) {return m_dx2;} 00117 double Y2 (void) {return m_dy2;} 00121 double Z2 (void) {return m_dz2;} 00125 double Xmax (); 00129 double Ymax (); 00133 double Zmax (); 00137 double Xmin (); 00141 double Ymin (); 00145 double Zmin (); 00149 double Long () {return m_dl;} 00153 LineType Type () {return m_nType;} 00164 void SetPosition (double x, double y, double z, double x1, double y1, double z1); 00173 void SetColor (float red, float green, float blue, float alpha); 00182 void GetColor (double *red, double *green, double *blue, double *alpha); 00188 void SetRadius (double r); 00192 double GetRadius () {return m_dr;}; 00197 bool operator== (Line& clLine); 00205 virtual void Move (double x, double y, double z); 00216 double ScalProd (int h, int k, int l); 00221 void Cleave () {m_nCleave++;} 00234 void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma); 00247 double Distance (double x, double y, double z, bool bFixed); 00251 bool IsCleaved () {return m_nCleave != 0;} 00261 void GetRotation (double& x, double& y, double& z, double& th); 00268 virtual xmlNodePtr Save (xmlDocPtr xml) const; 00274 virtual bool Load (xmlNodePtr node); 00275 00276 protected : 00280 float m_fBlue; 00284 float m_fRed; 00288 float m_fGreen; 00292 float m_fAlpha; 00296 double m_dx; 00300 double m_dy; 00304 double m_dz; 00308 double m_dx2; 00312 double m_dy2; 00316 double m_dz2; 00320 double m_dr; 00326 int m_nCleave; //0 if not cleaved 00335 LineType m_nType; 00336 00337 private: 00338 double m_dl; 00339 double m_dxrot; 00340 double m_dyrot; 00341 double m_darot;//rotation axis coordinates (z = 0) and angle 00342 }; 00343 00347 typedef std::list<Line*> LineList; 00348 00352 extern char const *LineTypeName[]; 00353 00354 } // namespace gcr 00355 00356 #endif // GCR_BOND_H