# 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