Clipper
nxmap_operator.h
1
4//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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43
44
45#ifndef CLIPPER_NXMAP_OPERATOR
46#define CLIPPER_NXMAP_OPERATOR
47
48#include "xmap.h"
49#include "nxmap.h"
50
51
52namespace clipper
53{
54
56
68 {
69 public:
73 NX_operator( const Xmap_base& xmap, const NXmap_base& nxmap, const RTop_orth& rtop );
75 NX_operator( const Cell& cell, const Grid_sampling& grid, const NXmap_base& nxmap, const RTop_orth& rtop );
77 void init( const Xmap_base& xmap, const NXmap_base& nxmap, const RTop_orth& rtop );
79 void init( const Cell& cell, const Grid_sampling& grid, const NXmap_base& nxmap, const RTop_orth& rtop );
80
82 inline Coord_map coord_map( const Coord_frac& c ) const
83 { return Coord_map( xfrac_nxgrid * c ); }
85 inline Coord_frac coord_frac( const Coord_map& c ) const
86 { return Coord_frac( nxgrid_xfrac * c ); }
88 template<class I, class T, class M> T nxmap_data( const M& nxmap, const Coord_grid& c ) const;
90 template<class I, class T, class M> T xmap_data( const M& xmap, const Coord_grid& c ) const;
91
93 bool is_null() const;
94
95 void debug() const;
96
97 protected:
108 };
109
110
112
127 template<class T> class NXmap_operator : public NX_operator
128 {
129 public:
133 NXmap_operator( const Xmap_base& xmap, const NXmap<T>& nxmap, const RTop_orth& rtop ) { init( xmap, nxmap, rtop ); }
135 NXmap_operator( const Cell& cell, const Grid_sampling& grid, const NXmap<T>& nxmap, const RTop_orth& rtop ) { init( cell, grid, nxmap, rtop ); }
137 void init( const Xmap_base& xmap, const NXmap<T>& nxmap, const RTop_orth& rtop ) { init( xmap.cell(), xmap.grid_sampling(), nxmap, rtop ); }
139 void init( const Cell& cell, const Grid_sampling& grid, const NXmap<T>& nxmap, const RTop_orth& rtop ) { nxmap_ = &nxmap; NX_operator::init( cell, grid, nxmap, rtop ); }
140
142 template<class I> T nxmap_data( const Coord_grid& c ) const
143 { return NX_operator::nxmap_data<I,T>( *nxmap_, c ); }
144
146 const NXmap<T>& nxmap() const { return *nxmap_; }
147
148 private:
149 const NXmap<T>* nxmap_;
150 };
151
152
153
154 // template implementations
155
165 template<class I, class T, class M> T NX_operator::nxmap_data( const M& nxmap, const Coord_grid& c ) const
166 {
167 if ( x_nx_is_trn ) {
168 return T( nxmap.get_data( Coord_grid( c + xgrid_nxgrid_int.trn() ) ) );
169 } else if ( x_nx_is_int ) {
170 return T( nxmap.get_data( Coord_grid( xgrid_nxgrid_int * c ) ) );
171 } else {
172 T val;
173 I::interp( nxmap, Coord_map( xgrid_nxgrid * c.coord_map() ), val );
174 return val;
175 }
176 }
177
178
187 template<class I, class T, class M> T NX_operator::xmap_data( const M& xmap, const Coord_grid& c ) const
188 {
189 if ( nx_x_is_trn ) {
190 return T( xmap.get_data( Coord_grid( c + nxgrid_xgrid_int.trn() ) ) );
191 } else if ( nx_x_is_int ) {
192 return T( xmap.get_data( Coord_grid( nxgrid_xgrid_int * c ) ) );
193 } else {
194 T val;
195 I::interp( xmap, Coord_map( nxgrid_xgrid * c.coord_map() ), val );
196 return val;
197 }
198 }
199
200
201} // namespace clipper
202
203#endif
Cell object.
Definition cell.h:122
fractional (cell) coordinates
Definition coords.h:343
Grid coordinate.
Definition coords.h:237
Coord_map coord_map() const
convert to Coord_map
Definition coords.h:747
map coordinate: this is like Coord_grid, but non-integer
Definition coords.h:388
Grid sampling of a unit cell.
Definition coords.h:516
NX_operator: non-crystal map operator.
Definition nxmap_operator.h:68
bool nx_x_is_int
true if int operator exists
Definition nxmap_operator.h:106
bool nx_x_is_trn
true if int operator exists and is pure transln
Definition nxmap_operator.h:107
bool x_nx_is_int
true if int operator exists
Definition nxmap_operator.h:104
Coord_frac coord_frac(const Coord_map &c) const
convert nxmap map coord to xtal frac coord
Definition nxmap_operator.h:85
RTop< int > nxgrid_xgrid_int
nxmap -> xtal_grid integer operator
Definition nxmap_operator.h:103
RTop nxgrid_xgrid
nxmap -> xtal_grid operator
Definition nxmap_operator.h:101
T xmap_data(const M &xmap, const Coord_grid &c) const
get value of xmap at nxmap grid coord using fastest appropriate method
Definition nxmap_operator.h:187
RTop< int > xgrid_nxgrid_int
xtal_grid -> nxmap integer operator
Definition nxmap_operator.h:102
bool is_null() const
test if object has been initialised
Definition nxmap_operator.cpp:139
RTop nxgrid_xfrac
nxmap -> xtal_cell operator
Definition nxmap_operator.h:99
bool x_nx_is_trn
true if int operator exists and is pure transln
Definition nxmap_operator.h:105
T nxmap_data(const M &nxmap, const Coord_grid &c) const
get value of nxmap at xmap grid coord using fastest appropriate method
Definition nxmap_operator.h:165
NX_operator()
null constructor
Definition nxmap_operator.cpp:50
void init(const Xmap_base &xmap, const NXmap_base &nxmap, const RTop_orth &rtop)
initialiser:: from Xmap, NXmap, and operator
Definition nxmap_operator.cpp:90
Coord_map coord_map(const Coord_frac &c) const
convert xtal frac coord to nxmap map coord
Definition nxmap_operator.h:82
RTop xfrac_nxgrid
xtal_cell -> nxmap operator
Definition nxmap_operator.h:98
RTop xgrid_nxgrid
xtal_grid -> nxmap operator
Definition nxmap_operator.h:100
NXmap_base: base for non-crystallographic map class.
Definition nxmap.h:67
NXmap_operator: non-crystal map operator referencing a particular NXmap.
Definition nxmap_operator.h:128
NXmap_operator(const Cell &cell, const Grid_sampling &grid, const NXmap< T > &nxmap, const RTop_orth &rtop)
constructor: from cell, grid sampling, NXmap, and operator
Definition nxmap_operator.h:135
T nxmap_data(const Coord_grid &c) const
access NXmap directly from xmap grid coord using fastest method
Definition nxmap_operator.h:142
void init(const Cell &cell, const Grid_sampling &grid, const NXmap< T > &nxmap, const RTop_orth &rtop)
initialiser:: from cell, grid sampling, NXmap, and operator
Definition nxmap_operator.h:139
const NXmap< T > & nxmap() const
get the target NXmap of this operator
Definition nxmap_operator.h:146
NXmap_operator()
null constructor
Definition nxmap_operator.h:131
void init(const Xmap_base &xmap, const NXmap< T > &nxmap, const RTop_orth &rtop)
initialiser:: from Xmap, NXmap, and operator
Definition nxmap_operator.h:137
NXmap_operator(const Xmap_base &xmap, const NXmap< T > &nxmap, const RTop_orth &rtop)
constructor: from Xmap, NXmap, and operator
Definition nxmap_operator.h:133
NXmap<T>: actual non-crystallographic map class.
Definition nxmap.h:261
Orthogonal operator class.
Definition coords.h:113
Rotation-translation operator.
Definition clipper_types.h:323
const Vec3< T > & trn() const
get translation
Definition clipper_types.h:338
Xmap_base: base for crystallographic map class.
Definition xmap.h:101
const Grid_sampling & grid_sampling() const
get the cell grid
Definition xmap.h:113
const Cell & cell() const
get the cell
Definition xmap.h:109