Clipper
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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 /* This code is derived from the 'dm' source code */ 00044 00045 00046 #ifndef CLIPPER_CELL 00047 #define CLIPPER_CELL 00048 00049 00050 #include "clipper_types.h" 00051 00052 00053 namespace clipper 00054 { 00055 00056 00058 00063 class Metric_tensor 00064 { 00065 public: 00067 inline Metric_tensor() {} 00068 00069 Metric_tensor( const ftype& a, const ftype& b, const ftype& c, const ftype& alph, const ftype& beta, const ftype& gamm ); 00071 inline ftype lengthsq( const Vec3<>& v ) const 00072 { return ( v[0]*(v[0]*m00 + v[1]*m01 + v[2]*m02) + 00073 v[1]*(v[1]*m11 + v[2]*m12) + v[2]*(v[2]*m22) ); } 00075 inline ftype lengthsq( const Vec3<int>& v ) const 00076 { ftype h = ftype(v[0]); ftype k = ftype(v[1]); ftype l = ftype(v[2]); 00077 return h*(h*m00 + k*m01 + l*m02) + k*(k*m11 + l*m12) + l*(l*m22); } 00078 00079 String format() const; 00080 private: 00081 ftype m00, m11, m22, m01, m02, m12; 00082 }; 00083 00084 00086 00091 class Cell_descr 00092 { 00093 public: 00094 inline Cell_descr() {} 00095 00096 Cell_descr( const ftype& a, const ftype& b, const ftype& c, 00097 const ftype& alpha=90.0f, const ftype& beta=90.0f, 00098 const ftype& gamma=90.0f ); 00099 inline const ftype& a() const { return a_; } 00100 inline const ftype& b() const { return b_; } 00101 inline const ftype& c() const { return c_; } 00102 inline const ftype& alpha() const { return alpha_; } 00103 inline const ftype& beta() const { return beta_; } 00104 inline const ftype& gamma() const { return gamma_; } 00105 ftype alpha_deg() const; 00106 ftype beta_deg() const; 00107 ftype gamma_deg() const; 00108 String format() const; 00109 00110 protected: 00111 ftype a_,b_,c_,alpha_,beta_,gamma_; 00112 }; 00113 00114 00116 00121 class Cell : public Cell_descr 00122 { 00123 public: 00125 inline Cell() { vol = 0.0; } 00127 explicit Cell( const Cell_descr& cell_ ) { init( cell_ ); } 00129 void init( const Cell_descr& cell_ ); 00130 00132 bool is_null() const; 00133 00134 ftype a_star() const; 00135 ftype b_star() const; 00136 ftype c_star() const; 00137 ftype alpha_star() const; 00138 ftype beta_star() const; 00139 ftype gamma_star() const; 00140 // inherited functions listed for documentation purposes 00141 //-- const ftype& a() const; 00142 //-- const ftype& b() const; 00143 //-- const ftype& c() const; 00144 //-- const ftype& alpha() const; 00145 //-- const ftype& beta() const; 00146 //-- const ftype& gamma() const; 00147 //-- ftype alpha_deg() const; 00148 //-- ftype beta_deg() const; 00149 //-- ftype gamma_deg() const; 00150 //-- String format() const; 00151 00153 inline const Cell_descr& descr() const { return (*this); } 00155 inline const ftype& volume() const { return vol; } 00157 bool equals( const Cell& other, const ftype tol=1.0 ) const; 00159 inline const Mat33<>& matrix_orth() const { return orthmat; } 00161 inline const Mat33<>& matrix_frac() const { return fracmat; } 00163 inline const Metric_tensor& metric_real() const { return realmetric; } 00165 inline const Metric_tensor& metric_reci() const { return recimetric; } 00166 00167 void debug() const; 00168 00169 private: 00170 Cell_descr descr_; 00171 ftype vol; 00172 Mat33<> orthmat; 00173 Mat33<> fracmat; 00174 Metric_tensor realmetric; 00175 Metric_tensor recimetric; 00176 }; 00177 00178 00179 } // namespace clipper 00180 00181 #endif