crystalline.h

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00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * crystalline.h 
00006  *
00007  * Copyright (C) 2002-2008 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_LINE_H
00026 #define CRYSTAL_LINE_H
00027 
00028 #include <libxml/parser.h>
00029 #include <list>
00030 
00032 namespace gcu
00033 {
00034 
00043 enum CrystalLineType
00044 {
00045         edges = 0,
00046         diagonals,
00047         medians,
00048         normal,
00049         unique
00050 };
00051 
00055 class CrystalLine
00056 {
00057 public:
00061         CrystalLine ();
00065         virtual ~CrystalLine ();
00066 
00067 public :
00084         CrystalLine (CrystalLineType Type, double X1, double Y1, double Z1, double X2, double Y2, double Z2, double r, float red, float green, float blue, float alpha);
00090         CrystalLine (CrystalLine& clLine);
00097         CrystalLine& operator= (CrystalLine& clLine);
00098 
00102         double X1 (void) {return m_dx;}
00106         double Y1 (void) {return m_dy;}
00110         double Z1 (void) {return m_dz;}
00114         double X2 (void) {return m_dx2;}
00118         double Y2 (void) {return m_dy2;}
00122         double Z2 (void) {return m_dz2;}
00126         double Xmax ();
00130         double Ymax ();
00134         double Zmax ();
00138         double Xmin ();
00142         double Ymin ();
00146         double Zmin ();
00150         double Long () {return m_dl;}
00154         CrystalLineType Type () {return m_nType;}
00165         void SetPosition (double x, double y, double z, double x1, double y1, double z1);
00174         void SetColor (float red, float green, float blue, float alpha);
00183         void GetColor (double *red, double *green, double *blue, double *alpha);
00189         void SetRadius (double r);
00193         double GetRadius () {return m_dr;};
00198         bool operator== (CrystalLine& clLine);
00206         virtual void Move (double x, double y, double z);
00217         double ScalProd (int h, int k, int l);
00222         void Cleave () {m_nCleave++;}
00235         void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00248         double Distance (double x, double y, double z, bool bFixed);
00252         bool IsCleaved () {return m_nCleave != 0;}
00262         void GetRotation (double& x, double& y, double& z, double& th);
00269         virtual xmlNodePtr Save (xmlDocPtr xml) const;
00275         virtual bool Load (xmlNodePtr node);
00276         
00277 protected :
00281         float m_fBlue;
00285         float m_fRed;
00289         float m_fGreen;
00293         float m_fAlpha;
00297         double m_dx;
00301         double m_dy;
00305         double m_dz;
00309         double m_dx2;
00313         double m_dy2;
00317         double m_dz2;
00321         double m_dr;
00327         int m_nCleave; //0 if not cleaved
00336         CrystalLineType m_nType;
00337 
00338 private:
00339         double m_dl;
00340         double m_dxrot;
00341         double m_dyrot;
00342         double m_darot;//rotation axis coordinates (z = 0) and angle
00343 };
00344 
00348 typedef std::list<CrystalLine*> CrystalLineList;
00349 
00353 extern char const *LineTypeName[];
00354 
00355 }// namespace gcu
00356 
00357 #endif // CRYSTAL_BOND_H

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