Clipper
cell.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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22//L Note that this clause grants an additional right and does not impose
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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
53namespace clipper
54{
55
56
58
64 {
65 public:
67 inline Metric_tensor() {}
69 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
92 {
93 public:
94 inline Cell_descr() {}
96 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
cell description (automatically converts to radians)
Definition: cell.h:92
const ftype & alpha() const
get alpha
Definition: cell.h:102
Cell_descr()
null constructor
Definition: cell.h:94
const ftype & gamma() const
get gamma
Definition: cell.h:104
const ftype & beta() const
get beta
Definition: cell.h:103
String format() const
return formatted String representation
Definition: cell.cpp:80
const ftype & c() const
get c
Definition: cell.h:101
ftype beta_deg() const
get alpha in degrees
Definition: cell.cpp:72
ftype gamma_deg() const
get gamma in degrees
Definition: cell.cpp:76
const ftype & b() const
get b
Definition: cell.h:100
const ftype & a() const
get a
Definition: cell.h:99
ftype alpha_deg() const
get alpha in degrees
Definition: cell.cpp:68
Cell object.
Definition: cell.h:122
const Mat33 & matrix_frac() const
return fractionalisation matrix
Definition: cell.h:161
bool equals(const Cell &other, const ftype tol=1.0) const
test equality with another cell
Definition: cell.cpp:181
void init(const Cell_descr &cell_)
initialiser
Definition: cell.cpp:113
ftype a_star() const
get a*
Definition: cell.cpp:154
ftype b_star() const
get b*
Definition: cell.cpp:157
const Cell_descr & descr() const
return cell dimensions
Definition: cell.h:153
const Metric_tensor & metric_reci() const
return reciprocal space metric tensor
Definition: cell.h:165
bool is_null() const
test if object has been initialised
Definition: cell.cpp:151
ftype beta_star() const
get beta*
Definition: cell.cpp:167
Cell(const Cell_descr &cell_)
constructor: takes a Cell descriptor
Definition: cell.h:127
ftype c_star() const
get c*
Definition: cell.cpp:160
const ftype & volume() const
return cell volume
Definition: cell.h:155
const Mat33 & matrix_orth() const
return orthogonalisation matrix
Definition: cell.h:159
Cell()
null constructor: must initialise later
Definition: cell.h:125
const Metric_tensor & metric_real() const
return real space metric tensor
Definition: cell.h:163
ftype alpha_star() const
get alpha*
Definition: cell.cpp:163
ftype gamma_star() const
get gamma*
Definition: cell.cpp:171
3x3-matrix class
Definition: clipper_types.h:183
Metric tensor.
Definition: cell.h:64
ftype lengthsq(const Vec3<> &v) const
apply metric to vector
Definition: cell.h:71
ftype lengthsq(const Vec3< int > &v) const
apply metric to int vector
Definition: cell.h:75
Metric_tensor()
null constructor
Definition: cell.h:67
String format() const
return formatted String representation
Definition: cell.cpp:103
String extension with simple parsing methods.
Definition: clipper_types.h:65
3-vector class
Definition: clipper_types.h:106
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58