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crystalline.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * crystalline.h 
00006  *
00007  * Copyright (C) 2002-2004
00008  *
00009  * Developed by Jean Bréfort <jean.brefort@normalesup.org>
00010  *
00011  * This library is free software; you can redistribute it and/or
00012  * modify it under the terms of the GNU Lesser General Public
00013  * License as published by the Free Software Foundation; either
00014  * version 2.1 of the License, or (at your option) any later version.
00015  *
00016  * This library 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 GNU
00019  * Lesser General Public License for more details.
00020  *
00021  * You should have received a copy of the GNU Lesser 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_LINE_H
00028 #define CRYSTAL_LINE_H
00029 
00030 #include <libxml/parser.h>
00031 #include <list>
00032 
00033 using namespace std;
00034 
00035 namespace gcu
00036 {
00037 
00046 enum CrystalLineType
00047 {
00048         edges = 0,
00049         diagonals,
00050         medians,
00051         normal,
00052         unique
00053 };
00054 
00058 class CrystalLine
00059 {
00060 public:
00064         CrystalLine ();
00068         virtual ~CrystalLine ();
00069 
00070 public :
00087         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);
00093         CrystalLine (CrystalLine& clLine);
00100         CrystalLine& operator= (CrystalLine& clLine);
00101 
00105         void Draw ();
00109         double X1 (void) {return m_dx;}
00113         double Y1 (void) {return m_dy;}
00117         double Z1 (void) {return m_dz;}
00121         double X2 (void) {return m_dx2;}
00125         double Y2 (void) {return m_dy2;}
00129         double Z2 (void) {return m_dz2;}
00133         double Xmax ();
00137         double Ymax ();
00141         double Zmax ();
00145         double Xmin ();
00149         double Ymin ();
00153         double Zmin ();
00157         double Long () {return m_dl;}
00161         CrystalLineType Type () {return m_nType;}
00172         void SetPosition (double x, double y, double z, double x1, double y1, double z1);
00181         void SetColor (float red, float green, float blue, float alpha);
00190         void GetColor (double *red, double *green, double *blue, double *alpha);
00196         void SetRadius (double r);
00200         double GetRadius () {return m_dr;};
00205         bool operator== (CrystalLine& clLine);
00213         virtual void Move (double x, double y, double z);
00224         double ScalProd (int h, int k, int l);
00229         void Cleave () {m_nCleave++;}
00242         void NetToCartesian (double a, double b, double c, double alpha, double beta, double gamma);
00255         double Distance (double x, double y, double z, bool bFixed);
00259         bool IsCleaved () {return m_nCleave != 0;}
00269         void GetRotation (double& x, double& y, double& z, double& th);
00276         virtual xmlNodePtr Save (xmlDocPtr xml);
00282         virtual bool Load (xmlNodePtr node);
00283         
00284 protected :
00288         float m_fBlue;
00292         float m_fRed;
00296         float m_fGreen;
00300         float m_fAlpha;
00304         double m_dx;
00308         double m_dy;
00312         double m_dz;
00316         double m_dx2;
00320         double m_dy2;
00324         double m_dz2;
00328         double m_dr;
00334         int m_nCleave; //0 if not cleaved
00343         CrystalLineType m_nType;
00344 
00345 private:
00346         double m_dl;
00347         double m_dxrot;
00348         double m_dyrot;
00349         double m_darot;//rotation axis coordinates (z = 0) and angle
00350 };
00351 
00355 typedef list<CrystalLine*> CrystalLineList;
00356 
00357 }// namespace gcu
00358 
00359 #endif // CRYSTAL_BOND_H

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