00001 /********************************************************************** 00002 matrix3x3.cpp - Handle 3D Rotation matrix. 00003 00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. 00005 Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison 00006 Some portions Copyright (C) 2006 by Benoit Jacob 00007 00008 This file is part of the Open Babel project. 00009 For more information, see <http://openbabel.sourceforge.net/> 00010 00011 This program is free software; you can redistribute it and/or modify 00012 it under the terms of the GNU General Public License as published by 00013 the Free Software Foundation version 2 of the License. 00014 00015 This program is distributed in the hope that it will be useful, 00016 but WITHOUT ANY WARRANTY; without even the implied warranty of 00017 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00018 GNU General Public License for more details. 00019 ***********************************************************************/ 00020 00021 #ifndef OB_MATRIX3x3_H 00022 #define OB_MATRIX3x3_H 00023 00024 #include <ostream> 00025 00026 #include <openbabel/math/vector3.h> // includes rand.h, which includes <math.h> 00027 #include <openbabel/oberror.h> 00028 00029 #ifndef RAD_TO_DEG 00030 #define RAD_TO_DEG (180.0/M_PI) 00031 #endif 00032 00033 #ifndef DEG_TO_RAD 00034 #define DEG_TO_RAD (M_PI/180.0) 00035 #endif 00036 00037 namespace OpenBabel 00038 { 00039 class OBRandom; // class introduction in rand.h 00040 00041 // class introduction in matrix3x3.cpp 00042 class OBAPI matrix3x3 00043 { 00045 00047 double ele[3][3]; 00048 00049 public: 00051 matrix3x3(void) 00052 { 00053 ele[0][0] = 0.0; 00054 ele[0][1] = 0.0; 00055 ele[0][2] = 0.0; 00056 ele[1][0] = 0.0; 00057 ele[1][1] = 0.0; 00058 ele[1][2] = 0.0; 00059 ele[2][0] = 0.0; 00060 ele[2][1] = 0.0; 00061 ele[2][2] = 0.0; 00062 } 00063 00065 matrix3x3(double s) 00066 { 00067 ele[0][0] = s; 00068 ele[0][1] = 0.0; 00069 ele[0][2] = 0.0; 00070 ele[1][0] = 0.0; 00071 ele[1][1] = s; 00072 ele[1][2] = 0.0; 00073 ele[2][0] = 0.0; 00074 ele[2][1] = 0.0; 00075 ele[2][2] = s; 00076 } 00077 00079 matrix3x3(vector3 row1,vector3 row2,vector3 row3) 00080 { 00081 ele[0][0] = row1.x(); 00082 ele[0][1] = row1.y(); 00083 ele[0][2] = row1.z(); 00084 ele[1][0] = row2.x(); 00085 ele[1][1] = row2.y(); 00086 ele[1][2] = row2.z(); 00087 ele[2][0] = row3.x(); 00088 ele[2][1] = row3.y(); 00089 ele[2][2] = row3.z(); 00090 } 00091 00093 00094 matrix3x3(double d[3][3]) 00095 { 00096 ele[0][0] = d[0][0]; 00097 ele[0][1] = d[0][1]; 00098 ele[0][2] = d[0][2]; 00099 ele[1][0] = d[1][0]; 00100 ele[1][1] = d[1][1]; 00101 ele[1][2] = d[1][2]; 00102 ele[2][0] = d[2][0]; 00103 ele[2][1] = d[2][1]; 00104 ele[2][2] = d[2][2]; 00105 } 00106 00108 00111 void GetArray(double *m) 00112 { 00113 m[0] = ele[0][0]; 00114 m[1] = ele[0][1]; 00115 m[2] = ele[0][2]; 00116 m[3] = ele[1][0]; 00117 m[4] = ele[1][1]; 00118 m[5] = ele[1][2]; 00119 m[6] = ele[2][0]; 00120 m[7] = ele[2][1]; 00121 m[8] = ele[2][2]; 00122 } 00123 00126 const double & operator() (int row, int column ) const 00127 { 00128 return ele[row][column]; 00129 } 00130 00133 double & operator() (int row, int column ) 00134 { 00135 return ele[row][column]; 00136 } 00137 00139 matrix3x3 inverse(void) const 00140 #ifdef OB_OLD_MATH_CHECKS 00141 throw(OBError) 00142 #endif 00143 ; 00144 00146 matrix3x3 transpose(void) const; 00147 00149 void randomRotation(OBRandom &rnd); 00150 00152 double determinant() const; 00153 00155 bool isSymmetric(void) const; 00156 00158 00172 bool isOrthogonal(void) const 00173 { 00174 return (*this * transpose()).isUnitMatrix(); 00175 }; 00176 00178 bool isDiagonal(void) const; 00179 00181 bool isUnitMatrix(void) const; 00182 00184 00187 double Get(int row,int column) const 00188 { 00189 #ifdef OB_OLD_MATH_CHECKS 00190 if (row >= 0 && row <= 2 && column >= 0 && column <= 2) 00191 return(ele[row][column]); 00192 else 00193 return 0.0f; 00194 #else 00195 return(ele[row][column]); 00196 #endif 00197 } 00198 00200 00203 void Set(int row,int column, double v) 00204 { 00205 #ifdef OB_OLD_MATH_CHECKS 00206 if (row >= 0 && row <= 2 && column >= 0 && column <= 2) 00207 ele[row][column]= v; 00208 #else 00209 ele[row][column]= v; 00210 #endif 00211 } 00212 00214 00216 void SetColumn(int column, const vector3 &v) 00217 #ifdef OB_OLD_MATH_CHECKS 00218 throw(OBError) 00219 #endif 00220 ; 00221 00223 00225 void SetRow(int row, const vector3 &v) 00226 #ifdef OB_OLD_MATH_CHECKS 00227 throw(OBError) 00228 #endif 00229 ; 00230 00232 00234 vector3 GetColumn(unsigned int col) const 00235 #ifdef OB_OLD_MATH_CHECKS 00236 throw(OBError) 00237 #endif 00238 ; 00239 00241 00243 vector3 GetRow(unsigned int row) const 00244 #ifdef OB_OLD_MATH_CHECKS 00245 throw(OBError) 00246 #endif 00247 ; 00248 00250 matrix3x3 &operator*=(const double &c) 00251 { 00252 for( int i = 0; i < 3; i++ ) 00253 for( int j = 0; j < 3; j++ ) 00254 ele[i][j] *= c; 00255 return *this; 00256 } 00257 00259 matrix3x3 &operator/=(const double &c) 00260 { 00261 return( (*this) *= ( 1.0 / c ) ); 00262 } 00263 00266 void SetupRotMat(double x, double y, double z); 00267 00269 void PlaneReflection(const vector3 &norm); 00270 00273 void RotAboutAxisByAngle(const vector3 &axis, const double angle); 00274 00280 void FillOrth(double alpha, double beta, double gamma, 00281 double a, double b, double c); 00282 00284 matrix3x3 findEigenvectorsIfSymmetric(vector3 &eigenvals) const 00285 #ifdef OB_OLD_MATH_CHECKS 00286 throw(OBError) 00287 #endif 00288 ; 00289 00291 friend OBAPI vector3 operator *(const matrix3x3 &,const vector3 &); 00292 00294 friend OBAPI matrix3x3 operator *(const matrix3x3 &,const matrix3x3 &); 00295 00297 friend OBAPI std::ostream& ".">operator<< ( std::ostream&, const matrix3x3 & ) ; 00298 00300 static void jacobi(unsigned int n, double *a, double *d, double *v); 00301 }; 00302 00303 #ifndef SWIG 00304 OBAPI vector3 center_coords(double*,int); 00305 #endif 00306 } 00307 00308 #endif // OB_MATRIX3x3_H 00309
This file is part of the documentation for Open Babel, version 2.1.0.
1.5.2.