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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
00141
00142
00143
00144
00145
00146
00147
00148
00149
00150
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 }
00180
00181 #endif