Clipper
cell.h
1 
4 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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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
const ftype & a() const
get a
Definition: cell.h:99
const Mat33 & matrix_frac() const
return fractionalisation matrix
Definition: cell.h:161
ftype beta_deg() const
get alpha in degrees
Definition: cell.cpp:72
ftype gamma_star() const
get gamma*
Definition: cell.cpp:171
Cell(const Cell_descr &cell_)
constructor: takes a Cell descriptor
Definition: cell.h:127
const ftype & b() const
get b
Definition: cell.h:100
void init(const Cell_descr &cell_)
initialiser
Definition: cell.cpp:113
String format() const
return formatted String representation
Definition: cell.cpp:103
const Mat33 & matrix_orth() const
return orthogonalisation matrix
Definition: cell.h:159
cell description (automatically converts to radians)
Definition: cell.h:91
bool is_null() const
test if object has been initialised
Definition: cell.cpp:151
const ftype & gamma() const
get gamma
Definition: cell.h:104
const ftype & c() const
get c
Definition: cell.h:101
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58
const ftype & volume() const
return cell volume
Definition: cell.h:155
ftype b_star() const
get b*
Definition: cell.cpp:157
const Cell_descr & descr() const
return cell dimensions
Definition: cell.h:153
ftype c_star() const
get c*
Definition: cell.cpp:160
Cell object.
Definition: cell.h:121
const Metric_tensor & metric_real() const
return real space metric tensor
Definition: cell.h:163
ftype lengthsq(const Vec3< int > &v) const
apply metric to int vector
Definition: cell.h:75
ftype a_star() const
get a*
Definition: cell.cpp:154
Cell_descr()
null constructor
Definition: cell.h:94
String format() const
return formatted String representation
Definition: cell.cpp:80
String extension with simple parsing methods.
Definition: clipper_types.h:64
ftype lengthsq(const Vec3<> &v) const
apply metric to vector
Definition: cell.h:71
ftype alpha_deg() const
get alpha in degrees
Definition: cell.cpp:68
const ftype & beta() const
get beta
Definition: cell.h:103
ftype gamma_deg() const
get gamma in degrees
Definition: cell.cpp:76
Cell()
null constructor: must initialise later
Definition: cell.h:125
Metric tensor.
Definition: cell.h:63
const ftype & alpha() const
get alpha
Definition: cell.h:102
const Metric_tensor & metric_reci() const
return reciprocal space metric tensor
Definition: cell.h:165
Metric_tensor()
null constructor
Definition: cell.h:67
bool equals(const Cell &other, const ftype tol=1.0) const
test equality with another cell
Definition: cell.cpp:181
ftype alpha_star() const
get alpha*
Definition: cell.cpp:163
ftype beta_star() const
get beta*
Definition: cell.cpp:167
3x3-matrix class
Definition: clipper_types.h:182