matrix.h

00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * matrix.h 
00006  *
00007  * Copyright (C) 2000-2004 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 GCU_MATRIX_H
00026 #define GCU_MATRIX_H
00027 
00028 #include <openbabel/math/vector3.h>
00029 
00030 namespace gcu
00031 {
00032 
00043 enum MatrixType {euler, antieuler, rotation};
00044 
00048 class Matrix  
00049 {
00050 public:
00051 
00055         Matrix ();
00059         virtual ~Matrix ();
00078         Matrix (double Psi, double Theta, double Phi, MatrixType Type);
00092         Matrix (double x11, double x12, double x13, double x21, double x22, double x23, double x31, double x32, double x33);
00098         Matrix& operator* (Matrix& cMat);
00104         Matrix& operator= (Matrix& cMat);
00112         void Euler (double& Psi, double& Theta, double& Phi);
00121         void Transform (double &dx, double &dy , double &dz);
00122         OpenBabel::vector3 operator* (OpenBabel::vector3 &v);
00123         
00124 private:
00125         double x[3][3];
00126 };
00127 
00128 class GLMatrix
00129 {
00130 public:
00134         GLMatrix ();
00138         virtual ~GLMatrix ();
00139 
00140         double &operator() (int i, int j) {return x[i][j];}
00141         double *array () {return (double*) x;}
00142 
00143 private:
00144         double x[4][4];
00145 };
00146 
00147 }       //namespace gcu
00148 
00149 #endif //GCRYSTAL_MATRIX_H

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