Clipper
cell.h
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