Open Babel: matrix3x3.h Source File

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# matrix3x3.h

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    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.org/>
    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           // Loops are typically unrolled and/or vectorized
    00054           for (unsigned int i = 0; i < 3; ++i)
    00055             for (unsigned int j = 0; j < 3; ++j)
    00056               ele[i][j] = 0.0;
    00057         }
    00058
    00060       matrix3x3(double s)
    00061         {
    00062           // Loops are typically unrolled and/or vectorized
    00063           for (unsigned int i = 0; i < 3; ++i)
    00064             for (unsigned int j = 0; j < 3; ++j)
    00065               ele[i][j] = 0.0;
    00066
    00067           for (unsigned int i = 0; i < 3; ++i)
    00068             ele[i][i] = s;
    00069         }
    00070
    00072       matrix3x3(vector3 row1,vector3 row2,vector3 row3)
    00073         {
    00074           ele[0][0] = row1.x();
    00075           ele[0][1] = row1.y();
    00076           ele[0][2] = row1.z();
    00077           ele[1][0] = row2.x();
    00078           ele[1][1] = row2.y();
    00079           ele[1][2] = row2.z();
    00080           ele[2][0] = row3.x();
    00081           ele[2][1] = row3.y();
    00082           ele[2][2] = row3.z();
    00083         }
    00084
    00086
    00087       matrix3x3(double d[3][3])
    00088         {
    00089           // Loops are typically unrolled and/or vectorized
    00090           for (unsigned int i = 0; i < 3; ++i)
    00091             for (unsigned int j = 0; j < 3; ++j)
    00092               ele[i][j] = d[i][j];
    00093
    00094           // We could also potentially use memcpy here
    00095         }
    00096
    00098       ~matrix3x3() {}
    00099
    00101
    00104       void GetArray(double *m)
    00105         {
    00106           for (unsigned int i = 0; i < 3; ++i)
    00107             for (unsigned int j = 0; j < 3; ++j)
    00108               m[3*i+j] = ele[i][j];
    00109         }
    00110
    00113       const double & operator() (int row, int column ) const
    00114       {
    00115         return ele[row][column];
    00116       }
    00117
    00120       double & operator() (int row, int column )
    00121       {
    00122         return ele[row][column];
    00123       }
    00124
    00126       matrix3x3 inverse(void) const
    00127 #ifdef OB_OLD_MATH_CHECKS
    00128   throw(OBError)
    00129 #endif
    00130       ;
    00131
    00133       matrix3x3 transpose(void) const;
    00134
    00136       void randomRotation(OBRandom &rnd);
    00137
    00139       double determinant() const;
    00140
    00142       bool isSymmetric(void) const;
    00143
    00145
    00159       bool isOrthogonal(void) const
    00160         {
    00161           return (*this * transpose()).isUnitMatrix();
    00162         };
    00163
    00165       bool isDiagonal(void) const;
    00166
    00168       bool isUnitMatrix(void) const;
    00169
    00171
    00174       double Get(int row,int column) const
    00175         {
    00176 #ifdef OB_OLD_MATH_CHECKS
    00177           if (row >= 0 && row <= 2 && column >= 0 && column <= 2)
    00178             return(ele[row][column]);
    00179           else
    00180             return 0.0f;
    00181 #else
    00182           return(ele[row][column]);
    00183 #endif
    00184         }
    00185
    00187
    00190       void Set(int row,int column, double v)
    00191         {
    00192 #ifdef OB_OLD_MATH_CHECKS
    00193           if (row >= 0 && row <= 2 && column >= 0 && column <= 2)
    00194             ele[row][column]= v;
    00195 #else
    00196           ele[row][column]= v;
    00197 #endif
    00198         }
    00199
    00201
    00203       void SetColumn(int column, const vector3 &v)
    00204 #ifdef OB_OLD_MATH_CHECKS
    00205   throw(OBError)
    00206 #endif
    00207       ;
    00208
    00210
    00212       void SetRow(int row, const vector3 &v)
    00213 #ifdef OB_OLD_MATH_CHECKS
    00214   throw(OBError)
    00215 #endif
    00216       ;
    00217
    00219
    00221       vector3 GetColumn(unsigned int col) const
    00222 #ifdef OB_OLD_MATH_CHECKS
    00223   throw(OBError)
    00224 #endif
    00225       ;
    00226
    00228
    00230       vector3 GetRow(unsigned int row) const
    00231 #ifdef OB_OLD_MATH_CHECKS
    00232   throw(OBError)
    00233 #endif
    00234       ;
    00235
    00237       matrix3x3 &operator*=(const double &c)
    00238       {
    00239         for( int i = 0; i < 3; i++ )
    00240           for( int j = 0; j < 3; j++ )
    00241             ele[i][j] *= c;
    00242         return *this;
    00243       }
    00244
    00246       matrix3x3 &operator/=(const double &c)
    00247       {
    00248         return( (*this) *= ( 1.0 / c ) );
    00249       }
    00250
    00253       void SetupRotMat(double x, double y, double z);
    00254
    00256       void PlaneReflection(const vector3 &norm);
    00257
    00260       void RotAboutAxisByAngle(const vector3 &axis, const double angle);
    00261
    00267       void FillOrth(double alpha, double beta, double gamma,
    00268                     double a, double b, double c);
    00269
    00271       matrix3x3 findEigenvectorsIfSymmetric(vector3 &eigenvals) const
    00272 #ifdef OB_OLD_MATH_CHECKS
    00273   throw(OBError)
    00274 #endif
    00275       ;
    00276
    00278       friend OBAPI vector3 operator *(const matrix3x3 &,const vector3 &);
    00279
    00281       friend OBAPI matrix3x3 operator *(const matrix3x3 &,const matrix3x3 &);
    00282
    00284       friend OBAPI std::ostream& operator<< ( std::ostream&, const matrix3x3 & ) ;
    00285
    00287       static void jacobi(unsigned int n, double *a, double *d, double *v);
    00288     };
    00289
    00290 #ifndef SWIG
    00291   OBAPI vector3 center_coords(double*,int);
    00292 #endif
    00293 }
    00294
    00295 #endif // OB_MATRIX3x3_H
    00296

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