00001 /********************************************************************** 00002 vector3.h - Handle 3D coordinates. 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_VECTOR_H 00022 #define OB_VECTOR_H 00023 00024 #include <ostream> 00025 #include <math.h> 00026 00027 #include <openbabel/rand.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 00040 class matrix3x3; // declared in math/matrix3x3.h 00041 class OBRandom; // declared in rand.h 00042 00043 // class introduction in vector3.cpp 00044 class OBAPI vector3 00045 { 00046 private : 00047 double _vx, _vy, _vz ; 00048 00049 public : 00051 vector3 (const double inX=0.0, const double inY=0.0, const double inZ=0.0): 00052 _vx(inX), _vy(inY), _vz(inZ) 00053 {} 00055 vector3 (const vector3& v): 00056 _vx(v._vx), _vy(v._vy), _vz(v._vz) 00057 { } 00058 00060 void Set(const double inX, const double inY, const double inZ) 00061 { 00062 _vx = inX; 00063 _vy = inY; 00064 _vz = inZ; 00065 } 00067 void Set(const double *c) 00068 { 00069 _vx = c[0]; 00070 _vy = c[1]; 00071 _vz = c[2]; 00072 } 00074 void SetX(const double inX) 00075 { 00076 _vx = inX; 00077 } 00079 void SetY(const double inY) 00080 { 00081 _vy = inY; 00082 } 00084 void SetZ(const double inZ) 00085 { 00086 _vz = inZ; 00087 } 00090 void Get(double *c) 00091 { 00092 c[0]=_vx; 00093 c[1]=_vy; 00094 c[2]=_vz; 00095 } 00097 double operator[] ( unsigned int i); 00098 00100 vector3& operator= ( const vector3& v) 00101 { 00102 _vx = v._vx; 00103 _vy = v._vy; 00104 _vz = v._vz; 00105 return *this; 00106 } 00107 00109 const double *AsArray() const 00110 { 00111 return &_vx; 00112 } 00113 00116 vector3& operator+= ( const vector3& v) 00117 { 00118 _vx += v._vx; 00119 _vy += v._vy; 00120 _vz += v._vz; 00121 return *this; 00122 }; 00125 vector3& operator-= ( const vector3& v) 00126 { 00127 _vx -= v._vx; 00128 _vy -= v._vy; 00129 _vz -= v._vz; 00130 return *this; 00131 }; 00134 vector3& operator+= ( const double* f) 00135 { 00136 _vx += f[0]; 00137 _vy += f[1]; 00138 _vz += f[2]; 00139 return *this; 00140 }; 00143 vector3& operator-= ( const double* f) 00144 { 00145 _vx -= f[0]; 00146 _vy -= f[1]; 00147 _vz -= f[2]; 00148 return *this; 00149 }; 00152 vector3& operator*= ( const double& c) 00153 { 00154 _vx *= c; 00155 _vy *= c; 00156 _vz *= c; 00157 return *this; 00158 }; 00159 00162 vector3& operator/= ( const double& c) 00163 { 00164 double inv = 1.0 / c; 00165 return( (*this) *= inv ); 00166 }; 00170 vector3& operator*= ( const matrix3x3 &); 00171 00173 void randomUnitVector(OBRandom *oeRand= NULL); 00174 00175 // Member Functions 00176 00179 vector3& normalize () ; 00180 00182 bool CanBeNormalized () const; 00183 00185 inline double length_2 () const 00186 { 00187 return _vx*_vx + _vy*_vy + _vz*_vz; 00188 }; 00190 double length () const 00191 { 00192 return sqrt( length_2() ); 00193 }; 00195 const double & x () const 00196 { 00197 return _vx ; 00198 } ; 00200 const double & y () const 00201 { 00202 return _vy ; 00203 } ; 00205 const double & z () const 00206 { 00207 return _vz ; 00208 } ; 00210 double & x () 00211 { 00212 return _vx ; 00213 } ; 00215 double & y () 00216 { 00217 return _vy ; 00218 } ; 00220 double & z () 00221 { 00222 return _vz ; 00223 } ; 00224 00226 // @{ 00231 int operator== ( const vector3& ) const; 00235 int operator!= ( const vector3& other ) const 00236 { 00237 return ! ( (*this) == other ); 00238 } 00248 bool IsApprox( const vector3 & other, const double & precision ) const; 00250 00252 00254 double distSq(const vector3 &vv) const 00255 { 00256 double dx = x() - vv.x(); 00257 double dy = y() - vv.y(); 00258 double dz = z() - vv.z(); 00259 return( dx*dx + dy*dy + dz*dz ); 00260 } 00261 00264 bool createOrthoVector(vector3 &v) const; 00265 00266 }; 00267 00269 OBAPI std::ostream& ".">operator<< ( std::ostream&, const vector3& ); 00270 00271 // Sum, Difference, Scalar Product 00273 inline OBAPI vector3 operator+ ( const vector3& v1, const vector3& v2) 00274 { 00275 return vector3(v1.x()+v2.x(), v1.y()+v2.y(), v1.z()+v2.z()); 00276 }; 00278 inline OBAPI vector3 operator- ( const vector3& v1, const vector3& v2) 00279 { 00280 return vector3(v1.x()-v2.x(), v1.y()-v2.y(), v1.z()-v2.z()); 00281 }; 00283 inline OBAPI vector3 operator- ( const vector3& v) 00284 { 00285 return vector3(-v.x(), -v.y(), -v.z()); 00286 }; 00288 inline OBAPI vector3 operator* ( const double& c, const vector3& v) 00289 { 00290 return vector3( c*v.x(), c*v.y(), c*v.z()); 00291 }; 00293 inline OBAPI vector3 operator* ( const vector3& v, const double& c) 00294 { 00295 return vector3( c*v.x(), c*v.y(), c*v.z()); 00296 }; 00298 inline OBAPI vector3 operator/ ( const vector3& v, const double& c) 00299 { 00300 return vector3( v.x()/c, v.y()/c, v.z()/c); 00301 }; 00302 // @removed@ misleading operation 00303 // friend vector3 operator* ( const vector3 &,const vector3 &); 00304 00305 //vector and matrix ops 00306 // @removed@ misleading operation; matrix multiplication is not commutitative 00307 // friend vector3 operator *(const vector3 &v,const matrix3x3 &m); 00308 00310 OBAPI vector3 operator *(const matrix3x3 &m, const vector3 &v); 00311 00313 inline OBAPI double dot ( const vector3& v1, const vector3& v2 ) 00314 { 00315 return v1.x()*v2.x() + v1.y()*v2.y() + v1.z()*v2.z() ; 00316 } 00318 OBAPI vector3 cross ( const vector3&, const vector3& ); 00319 00321 OBAPI double vectorAngle ( const vector3& v1, const vector3& v2 ); 00322 00324 OBAPI double CalcTorsionAngle(const vector3 &a, const vector3 &b, 00325 const vector3 &c, const vector3 &d); 00326 00328 OBAPI double Point2Plane(vector3 a, vector3 b, vector3 c, vector3 d); 00330 OBAPI double Point2PlaneAngle(const vector3 a, const vector3 b, const vector3 c, const vector3 d); 00331 00332 // The global constant vector3 objects 00334 extern OBAPI const vector3 VZero; 00336 extern OBAPI const vector3 VX; 00338 extern OBAPI const vector3 VY; 00340 extern OBAPI const vector3 VZ; 00341 00342 } 00343 00344 #endif // OB_VECTOR_H 00345
This file is part of the documentation for Open Babel, version 2.1.0.
1.5.2.