Clipper
|
00001 00004 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York 00005 //L 00006 //L This library is free software and is distributed under the terms 00007 //L and conditions of version 2.1 of the GNU Lesser General Public 00008 //L Licence (LGPL) with the following additional clause: 00009 //L 00010 //L `You may also combine or link a "work that uses the Library" to 00011 //L produce a work containing portions of the Library, and distribute 00012 //L that work under terms of your choice, provided that you give 00013 //L prominent notice with each copy of the work that the specified 00014 //L version of the Library is used in it, and that you include or 00015 //L provide public access to the complete corresponding 00016 //L machine-readable source code for the Library including whatever 00017 //L changes were used in the work. (i.e. If you make changes to the 00018 //L Library you must distribute those, but you do not need to 00019 //L distribute source or object code to those portions of the work 00020 //L not covered by this licence.)' 00021 //L 00022 //L Note that this clause grants an additional right and does not impose 00023 //L any additional restriction, and so does not affect compatibility 00024 //L with the GNU General Public Licence (GPL). If you wish to negotiate 00025 //L other terms, please contact the maintainer. 00026 //L 00027 //L You can redistribute it and/or modify the library under the terms of 00028 //L the GNU Lesser General Public License as published by the Free Software 00029 //L Foundation; either version 2.1 of the License, or (at your option) any 00030 //L later version. 00031 //L 00032 //L This library is distributed in the hope that it will be useful, but 00033 //L WITHOUT ANY WARRANTY; without even the implied warranty of 00034 //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 00035 //L Lesser General Public License for more details. 00036 //L 00037 //L You should have received a copy of the CCP4 licence and/or GNU 00038 //L Lesser General Public License along with this library; if not, write 00039 //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. 00040 //L The GNU Lesser General Public can also be obtained by writing to the 00041 //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, 00042 //L MA 02111-1307 USA 00043 00044 00045 #ifndef CLIPPER_DERIVS 00046 #define CLIPPER_DERIVS 00047 00048 00049 #include "coords.h" 00050 00051 00052 namespace clipper 00053 { 00054 template<class T> class Grad_orth; 00055 template<class T> class Grad_frac; 00056 template<class T> class Grad_map; 00057 template<class T> class Curv_orth; 00058 template<class T> class Curv_frac; 00059 template<class T> class Curv_map; 00060 00061 00063 template<class T> class Grad_orth : public Vec3<T> 00064 { 00065 public: 00066 Grad_orth() {} 00067 explicit Grad_orth( const Vec3<T>& v ) : 00068 Vec3<T>( v ) {} 00069 Grad_orth( const T& dx, const T& dy, const T& dz ) : 00070 Vec3<T>( dx, dy, dz ) {} 00071 const T& dx() const { return (*this)[0]; } 00072 const T& dy() const { return (*this)[1]; } 00073 const T& dz() const { return (*this)[2]; } 00074 00075 Grad_frac<T> grad_frac( const Cell& cell ) const; 00076 String format() const; 00077 }; 00078 00079 00081 template<class T> class Grad_frac : public Vec3<T> 00082 { 00083 public: 00084 Grad_frac() {} 00085 explicit Grad_frac( const Vec3<T>& v ) : 00086 Vec3<T>( v ) {} 00087 Grad_frac( const T& du, const T& dv, const T& dw ) : 00088 Vec3<T>( du, dv, dw ) {} 00089 const T& du() const { return (*this)[0]; } 00090 const T& dv() const { return (*this)[1]; } 00091 const T& dw() const { return (*this)[2]; } 00092 00093 Grad_orth<T> grad_orth( const Cell& cell ) const; 00095 Grad_map<T> grad_map( const Grid& g ) const; 00096 String format() const; 00097 }; 00098 00099 00101 template<class T> class Grad_map : public Vec3<T> 00102 { 00103 public: 00104 Grad_map() {} 00105 explicit Grad_map( const Vec3<T>& v ) : 00106 Vec3<T>( v ) {} 00107 Grad_map( const T& du, const T& dv, const T& dw ) : 00108 Vec3<T>( du, dv, dw ) {} 00109 const T& du() const { return (*this)[0]; } 00110 const T& dv() const { return (*this)[1]; } 00111 const T& dw() const { return (*this)[2]; } 00112 00113 Grad_frac<T> grad_frac( const Grid& g ) const; 00114 String format() const; 00115 }; 00116 00117 00119 template<class T> class Curv_orth : public Mat33<T> 00120 { 00121 public: 00122 Curv_orth() {} 00123 explicit Curv_orth( const Mat33<T>& m ) : 00124 Mat33<T>( m ) {} 00125 00126 Curv_frac<T> curv_frac( const Cell& cell ) const; 00127 }; 00128 00129 00131 template<class T> class Curv_frac : public Mat33<T> 00132 { 00133 public: 00134 Curv_frac() {} 00135 explicit Curv_frac( const Mat33<T>& m ) : 00136 Mat33<T>( m ) {} 00137 00138 Curv_orth<T> curv_orth( const Cell& cell ) const; 00140 Curv_map<T> curv_map( const Grid& g ) const; 00141 }; 00142 00143 00145 template<class T> class Curv_map : public Mat33<T> 00146 { 00147 public: 00148 Curv_map() {} 00149 explicit Curv_map( const Mat33<T>& m ) : 00150 Mat33<T>( m ) {} 00151 00152 Curv_frac<T> curv_frac( const Grid& g ) const; 00153 }; 00154 00155 00156 00157 // template implementations 00158 00163 template<class T> String Grad_orth<T>::format() const 00164 { return "d/dx,d/dy,d/dz = ("+String(dx())+","+String(dy())+","+String(dz())+")"; } 00165 00167 template<class T> inline Grad_frac<T> Grad_orth<T>::grad_frac( const Cell& cell ) const 00168 { return Grad_frac<T>( (*this) * Mat33<T>( cell.matrix_orth() ) ); } 00169 00170 00172 template<class T> String Grad_frac<T>::format() const 00173 { return "d/du,d/dv,d/dw = ("+String(du())+","+String(dv())+","+String(dw())+")"; } 00174 00176 template<class T> inline Grad_orth<T> Grad_frac<T>::grad_orth( const Cell& cell ) const 00177 { return Grad_orth<T>( (*this) * Mat33<T>( cell.matrix_frac() ) ); } 00178 00180 template<class T> inline Grad_map<T> Grad_frac<T>::grad_map( const Grid& g ) const 00181 { return Grad_map<T>( du()/g.nu(), dv()/g.nv(), dw()/g.nw() ); } 00182 00183 00185 template<class T> String Grad_map<T>::format() const 00186 { return "d/du,d/dv,d/dw = ("+String(du())+","+String(dv())+","+String(dw())+")"; } 00187 00189 template<class T> inline Grad_frac<T> Grad_map<T>::grad_frac( const Grid& g ) const 00190 { return Grad_frac<T>( du()*g.nu(), dv()*g.nv(), dw()*g.nw() ); } 00191 00192 00194 template<class T> Curv_frac<T> Curv_orth<T>::curv_frac( const Cell& cell ) const 00195 { 00196 Mat33<T> m( cell.matrix_orth() ); 00197 return Curv_frac<T>( m.transpose() * (*this) * m ); 00198 } 00199 00200 00202 template<class T> Curv_orth<T> Curv_frac<T>::curv_orth( const Cell& cell ) const 00203 { 00204 Mat33<T> m( cell.matrix_frac() ); 00205 return Curv_orth<T>( m.transpose() * (*this) * m ); 00206 } 00207 00209 template<class T> Curv_map<T> Curv_frac<T>::curv_map( const Grid& g ) const 00210 { 00211 Curv_map<T> c; 00212 c(0,0) = (*this)(0,0) / T(g.nu()*g.nu()); 00213 c(0,1) = (*this)(0,1) / T(g.nu()*g.nv()); 00214 c(0,2) = (*this)(0,2) / T(g.nu()*g.nw()); 00215 c(1,0) = (*this)(1,0) / T(g.nv()*g.nu()); 00216 c(1,1) = (*this)(1,1) / T(g.nv()*g.nv()); 00217 c(1,2) = (*this)(1,2) / T(g.nv()*g.nw()); 00218 c(2,0) = (*this)(2,0) / T(g.nw()*g.nu()); 00219 c(2,1) = (*this)(2,1) / T(g.nw()*g.nv()); 00220 c(2,2) = (*this)(2,2) / T(g.nw()*g.nw()); 00221 return c; 00222 } 00223 00224 00226 template<class T> Curv_frac<T> Curv_map<T>::curv_frac( const Grid& g ) const 00227 { 00228 Curv_frac<T> c; 00229 c(0,0) = (*this)(0,0) * T(g.nu()*g.nu()); 00230 c(0,1) = (*this)(0,1) * T(g.nu()*g.nv()); 00231 c(0,2) = (*this)(0,2) * T(g.nu()*g.nw()); 00232 c(1,0) = (*this)(1,0) * T(g.nv()*g.nu()); 00233 c(1,1) = (*this)(1,1) * T(g.nv()*g.nv()); 00234 c(1,2) = (*this)(1,2) * T(g.nv()*g.nw()); 00235 c(2,0) = (*this)(2,0) * T(g.nw()*g.nu()); 00236 c(2,1) = (*this)(2,1) * T(g.nw()*g.nv()); 00237 c(2,2) = (*this)(2,2) * T(g.nw()*g.nw()); 00238 return c; 00239 } 00240 00241 00242 } // namespace clipper 00243 00244 #endif