Clipper
nxmap_operator.h
1 
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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 
52 namespace clipper
53 {
54 
56 
68  {
69  public:
71  NX_operator();
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:
104  bool x_nx_is_int;
105  bool x_nx_is_trn;
106  bool nx_x_is_int;
107  bool nx_x_is_trn;
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
RTop xfrac_nxgrid
xtal_cell -> nxmap operator
Definition: nxmap_operator.h:98
bool is_null() const
test if object has been initialised
Definition: nxmap_operator.cpp:139
NXmap_base: base for non-crystallographic map class.
Definition: nxmap.h:66
const Cell & cell() const
get the cell
Definition: xmap.h:109
map coordinate: this is like Coord_grid, but non-integer
Definition: coords.h:387
Grid coordinate.
Definition: coords.h:236
Coord_map coord_map(const Coord_frac &c) const
convert xtal frac coord to nxmap map coord
Definition: nxmap_operator.h:82
NX_operator: non-crystal map operator.
Definition: nxmap_operator.h:67
Orthogonal operator class.
Definition: coords.h:112
NXmap_operator()
null constructor
Definition: nxmap_operator.h:131
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
const Grid_sampling & grid_sampling() const
get the cell grid
Definition: xmap.h:113
fractional (cell) coordinates
Definition: coords.h:342
Coord_frac coord_frac(const Coord_map &c) const
convert nxmap map coord to xtal frac coord
Definition: nxmap_operator.h:85
RTop nxgrid_xgrid
nxmap -> xtal_grid operator
Definition: nxmap_operator.h:101
const Vec3< T > & trn() const
get translation
Definition: clipper_types.h:338
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
Cell object.
Definition: cell.h:121
bool nx_x_is_int
true if int operator exists
Definition: nxmap_operator.h:106
Xmap_base: base for crystallographic map class.
Definition: xmap.h:100
RTop xgrid_nxgrid
xtal_grid -> nxmap operator
Definition: nxmap_operator.h:100
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
bool x_nx_is_int
true if int operator exists
Definition: nxmap_operator.h:104
T nxmap_data(const Coord_grid &c) const
access NXmap directly from xmap grid coord using fastest method
Definition: nxmap_operator.h:142
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
bool nx_x_is_trn
true if int operator exists and is pure transln
Definition: nxmap_operator.h:107
RTop< int > xgrid_nxgrid_int
xtal_grid -> nxmap integer operator
Definition: nxmap_operator.h:102
Grid sampling of a unit cell.
Definition: coords.h:515
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
RTop< int > nxgrid_xgrid_int
nxmap -> xtal_grid integer operator
Definition: nxmap_operator.h:103
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
const NXmap< T > & nxmap() const
get the target NXmap of this operator
Definition: nxmap_operator.h:146
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
NX_operator()
null constructor
Definition: nxmap_operator.cpp:50
NXmap: actual non-crystallographic map class.
Definition: nxmap.h:260
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
convert to Coord_map
Definition: coords.h:747
NXmap_operator: non-crystal map operator referencing a particular NXmap.
Definition: nxmap_operator.h:127