matrix.h

Go to the documentation of this file.
00001 // -*- C++ -*-
00002 
00003 /* 
00004  * Gnome Chemistry Utils
00005  * matrix.h 
00006  *
00007  * Copyright (C) 2000-2008 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 GCU_MATRIX_H
00026 #define GCU_MATRIX_H
00027 
00028 #include <openbabel/math/vector3.h>
00029 
00031 namespace gcu
00032 {
00033 
00044 enum MatrixType {euler, antieuler, rotation};
00045 
00049 class Matrix  
00050 {
00051 public:
00052 
00056         Matrix ();
00060         virtual ~Matrix ();
00079         Matrix (double Psi, double Theta, double Phi, MatrixType Type);
00093         Matrix (double x11, double x12, double x13, double x21, double x22, double x23, double x31, double x32, double x33);
00099         Matrix& operator* (Matrix const &cMat) const;
00105         Matrix& operator= (Matrix const &cMat);
00113         void Euler (double& Psi, double& Theta, double& Phi);
00122         void Transform (double &dx, double &dy , double &dz) const;
00123         OpenBabel::vector3 operator* (OpenBabel::vector3 const &v) const;
00124         
00125 private:
00126         double x[3][3];
00127 };
00128 
00132 class GLMatrix
00133 {
00134 public:
00138         GLMatrix ();
00142         virtual ~GLMatrix ();
00143 
00149         double &operator() (int i, int j) {return x[i][j];}
00153         double *array () {return (double*) x;}
00154 
00155 private:
00156         double x[4][4];
00157 };
00158 
00159 }       //namespace gcu
00160 
00161 #endif //GCRYSTAL_MATRIX_H

Generated on Sun Sep 6 18:33:53 2009 for The Gnome Chemistry Utils by  doxygen 1.6.1