Clipper
symop.h
1 
4 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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43 
44 
45 #ifndef CLIPPER_SYMOP
46 #define CLIPPER_SYMOP
47 
48 
49 #include "clipper_types.h"
50 
51 
52 namespace clipper
53 {
54  // forward definitions
55  class Cell;
56  class Grid;
57  class RTop_orth;
58 
59 
61 
64  class RTop_frac : public RTop<>
65  {
66  public:
68  inline RTop_frac() {}
70  inline explicit RTop_frac( const RTop<>& o ) : RTop<>( o ) {}
72  inline explicit RTop_frac( const Mat33<>& r ) : RTop<>( r ) {}
74  explicit RTop_frac( const String& strop );
76  inline RTop_frac( const Mat33<>& r, const Vec3<>& t ) : RTop<>( r, t ) {}
78  RTop_orth rtop_orth( const Cell& cell ) const;
80  RTop_frac inverse() const;
82  static RTop_frac identity();
84  static RTop_frac null();
85  };
86 
87 
89 
92  class Symop : public RTop_frac
93  {
94  public:
96  inline Symop() {}
98  explicit Symop( const RTop<>& rt );
100  explicit Symop( const ftype mat[4][4] );
102  String format() const;
103  };
104 
105 
107 
108  class Isymop : public RTop<int>
109  {
110  public:
112  inline Isymop() {}
114  inline explicit Isymop( const RTop<int>& rt ) : RTop<int>(rt) {}
116  Isymop( const Symop& symop, const Grid& grid );
117  };
118 
119 
121 
132  {
133  public:
135  inline Symop_code() {}
137  inline explicit Symop_code( const int& code ) : code_(code) {}
139  explicit Symop_code( const Symop& op );
141  explicit Symop_code( const Isymop& op );
143  void init( const Isymop& op );
144  Symop_code code_rot() const;
145  Symop_code code_trn() const;
146  Symop symop() const;
147  Isymop isymop() const;
148  static Symop_code identity() { return Symop_code(0); }
149  inline operator int() const { return code_; }
151  private:
152  int code_;
153  };
154 
155 
156 } // namespace clipper
157 
158 #endif
void init(const Isymop &op)
initialiser: from Isymop
Definition: symop.cpp:196
Symop()
null constructor
Definition: symop.h:96
Symop_code code_rot() const
return code for rotation part
Definition: symop.cpp:254
Orthogonal operator class.
Definition: coords.h:112
Crystallographic symmetry operator.
Definition: symop.h:92
Compressed encoded symmetry operator.
Definition: symop.h:131
generic grid
Definition: coords.h:479
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58
Cell object.
Definition: cell.h:121
static RTop_frac null()
return null (uninitialised) operator
Definition: symop.cpp:114
RTop_frac(const RTop<> &o)
constructor: copy/convert
Definition: symop.h:70
Symop symop() const
convert to symop
Definition: symop.cpp:218
Symop_code(const int &code)
constructor: from int
Definition: symop.h:137
RTop_orth rtop_orth(const Cell &cell) const
fractional-orthogonal conversion
Definition: symop.cpp:100
RTop_frac inverse() const
inverse operator
Definition: symop.cpp:106
String extension with simple parsing methods.
Definition: clipper_types.h:64
static RTop_frac identity()
return identity operator
Definition: symop.cpp:110
Rotation-translation operator.
Definition: clipper_types.h:322
RTop_frac()
null constructor
Definition: symop.h:68
Symop_code code_trn() const
return code for translation part
Definition: symop.cpp:257
Isymop()
null constructor
Definition: symop.h:112
Isymop(const RTop< int > &rt)
constructor: RTop
Definition: symop.h:114
Fractional operator class.
Definition: symop.h:64
RTop_frac(const Mat33<> &r, const Vec3<> &t)
constructor: from rotation and translation
Definition: symop.h:76
static Symop_code identity()
identity code
Definition: symop.h:148
RTop_frac(const Mat33<> &r)
constructor: from rotation
Definition: symop.h:72
String format() const
return formatted String representation
Definition: symop.cpp:147
Symop_code()
null constructor
Definition: symop.h:135
Integerised symmetry matrix.
Definition: symop.h:108
Isymop isymop() const
convert to integerised symop
Definition: symop.cpp:234
3x3-matrix class
Definition: clipper_types.h:182