Clipper
symop.h
1
4//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
5//L
6//L This library is free software and is distributed under the terms
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43
44
45#ifndef CLIPPER_SYMOP
46#define CLIPPER_SYMOP
47
48
49#include "clipper_types.h"
50
51
52namespace 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); }
150 inline operator int() const { return code_; }
151 private:
152 int code_;
153 };
154
155
156} // namespace clipper
157
158#endif
Cell object.
Definition cell.h:122
generic grid
Definition coords.h:480
Integerised symmetry matrix.
Definition symop.h:109
Isymop()
null constructor
Definition symop.h:112
Isymop(const RTop< int > &rt)
constructor: RTop
Definition symop.h:114
3x3-matrix class
Definition clipper_types.h:183
Fractional operator class.
Definition symop.h:65
RTop_orth rtop_orth(const Cell &cell) const
fractional-orthogonal conversion
Definition symop.cpp:100
RTop_frac()
null constructor
Definition symop.h:68
RTop_frac inverse() const
inverse operator
Definition symop.cpp:106
static RTop_frac identity()
return identity operator
Definition symop.cpp:110
RTop_frac(const RTop<> &o)
constructor: copy/convert
Definition symop.h:70
RTop_frac(const Mat33<> &r, const Vec3<> &t)
constructor: from rotation and translation
Definition symop.h:76
RTop_frac(const Mat33<> &r)
constructor: from rotation
Definition symop.h:72
static RTop_frac null()
return null (uninitialised) operator
Definition symop.cpp:114
Orthogonal operator class.
Definition coords.h:113
Rotation-translation operator.
Definition clipper_types.h:323
String extension with simple parsing methods.
Definition clipper_types.h:65
Compressed encoded symmetry operator.
Definition symop.h:132
Symop_code(const int &code)
constructor: from int
Definition symop.h:137
Symop symop() const
convert to symop
Definition symop.cpp:218
Isymop isymop() const
convert to integerised symop
Definition symop.cpp:234
static Symop_code identity()
identity code
Definition symop.h:148
Symop_code()
null constructor
Definition symop.h:135
Symop_code code_rot() const
return code for rotation part
Definition symop.cpp:254
Symop_code code_trn() const
return code for translation part
Definition symop.cpp:257
void init(const Isymop &op)
initialiser: from Isymop
Definition symop.cpp:196
Crystallographic symmetry operator.
Definition symop.h:93
String format() const
return formatted String representation
Definition symop.cpp:147
Symop()
null constructor
Definition symop.h:96
3-vector class
Definition clipper_types.h:106
ftype64 ftype
ftype definition for floating point representation
Definition clipper_precision.h:58