Clipper
cell.h
1 
4 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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6 //L This library is free software and is distributed under the terms
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43 /* This code is derived from the 'dm' source code */
44 
45 
46 #ifndef CLIPPER_CELL
47 #define CLIPPER_CELL
48 
49 
50 #include "clipper_types.h"
51 
52 
53 namespace clipper
54 {
55 
56 
58 
64  {
65  public:
67  inline Metric_tensor() {}
68  Metric_tensor( const ftype& a, const ftype& b, const ftype& c, const ftype& alph, const ftype& beta, const ftype& gamm );
71  inline ftype lengthsq( const Vec3<>& v ) const
72  { return ( v[0]*(v[0]*m00 + v[1]*m01 + v[2]*m02) +
73  v[1]*(v[1]*m11 + v[2]*m12) + v[2]*(v[2]*m22) ); }
75  inline ftype lengthsq( const Vec3<int>& v ) const
76  { ftype h = ftype(v[0]); ftype k = ftype(v[1]); ftype l = ftype(v[2]);
77  return h*(h*m00 + k*m01 + l*m02) + k*(k*m11 + l*m12) + l*(l*m22); }
78 
79  String format() const;
80  private:
81  ftype m00, m11, m22, m01, m02, m12;
82  };
83 
84 
86 
91  class Cell_descr
92  {
93  public:
94  inline Cell_descr() {}
95  Cell_descr( const ftype& a, const ftype& b, const ftype& c,
97  const ftype& alpha=90.0f, const ftype& beta=90.0f,
98  const ftype& gamma=90.0f );
99  inline const ftype& a() const { return a_; }
100  inline const ftype& b() const { return b_; }
101  inline const ftype& c() const { return c_; }
102  inline const ftype& alpha() const { return alpha_; }
103  inline const ftype& beta() const { return beta_; }
104  inline const ftype& gamma() const { return gamma_; }
105  ftype alpha_deg() const;
106  ftype beta_deg() const;
107  ftype gamma_deg() const;
108  String format() const;
109 
110  protected:
111  ftype a_,b_,c_,alpha_,beta_,gamma_;
112  };
113 
114 
116 
121  class Cell : public Cell_descr
122  {
123  public:
125  inline Cell() { vol = 0.0; }
127  explicit Cell( const Cell_descr& cell_ ) { init( cell_ ); }
129  void init( const Cell_descr& cell_ );
130 
132  bool is_null() const;
133 
134  ftype a_star() const;
135  ftype b_star() const;
136  ftype c_star() const;
137  ftype alpha_star() const;
138  ftype beta_star() const;
139  ftype gamma_star() const;
140  // inherited functions listed for documentation purposes
141  //-- const ftype& a() const;
142  //-- const ftype& b() const;
143  //-- const ftype& c() const;
144  //-- const ftype& alpha() const;
145  //-- const ftype& beta() const;
146  //-- const ftype& gamma() const;
147  //-- ftype alpha_deg() const;
148  //-- ftype beta_deg() const;
149  //-- ftype gamma_deg() const;
150  //-- String format() const;
151 
153  inline const Cell_descr& descr() const { return (*this); }
155  inline const ftype& volume() const { return vol; }
157  bool equals( const Cell& other, const ftype tol=1.0 ) const;
159  inline const Mat33<>& matrix_orth() const { return orthmat; }
161  inline const Mat33<>& matrix_frac() const { return fracmat; }
163  inline const Metric_tensor& metric_real() const { return realmetric; }
165  inline const Metric_tensor& metric_reci() const { return recimetric; }
166 
167  void debug() const;
168 
169  private:
170  Cell_descr descr_;
171  ftype vol;
172  Mat33<> orthmat;
173  Mat33<> fracmat;
174  Metric_tensor realmetric;
175  Metric_tensor recimetric;
176  };
177 
178 
179 } // namespace clipper
180 
181 #endif