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
clipper::Coord_grid
Grid coordinate.
Definition: coords.h:237
clipper::Xmap_base::grid_sampling
const Grid_sampling & grid_sampling() const
get the cell grid
Definition: xmap.h:113
clipper::RTop::trn
const Vec3< T > & trn() const
get translation
Definition: clipper_types.h:338
clipper
clipper::NXmap_operator::init
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
clipper::NX_operator::is_null
bool is_null() const
test if object has been initialised
Definition: nxmap_operator.cpp:139
clipper::NXmap_operator::NXmap_operator
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
clipper::RTop_orth
Orthogonal operator class.
Definition: coords.h:113
clipper::NX_operator::xmap_data
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
clipper::NXmap_operator::nxmap
const NXmap< T > & nxmap() const
get the target NXmap of this operator
Definition: nxmap_operator.h:146
clipper::Coord_grid::coord_map
Coord_map coord_map() const
convert to Coord_map
Definition: coords.h:747
clipper::NX_operator::xfrac_nxgrid
RTop xfrac_nxgrid
xtal_cell -> nxmap operator
Definition: nxmap_operator.h:98
clipper::NXmap_base
NXmap_base: base for non-crystallographic map class.
Definition: nxmap.h:67
clipper::Coord_frac
fractional (cell) coordinates
Definition: coords.h:343
clipper::Cell
Cell object.
Definition: cell.h:122
clipper::NX_operator::coord_map
Coord_map coord_map(const Coord_frac &c) const
convert xtal frac coord to nxmap map coord
Definition: nxmap_operator.h:82
clipper::Coord_map
map coordinate: this is like Coord_grid, but non-integer
Definition: coords.h:388
clipper::NX_operator::nxgrid_xgrid
RTop nxgrid_xgrid
nxmap -> xtal_grid operator
Definition: nxmap_operator.h:101
clipper::NX_operator::xgrid_nxgrid
RTop xgrid_nxgrid
xtal_grid -> nxmap operator
Definition: nxmap_operator.h:100
clipper::NXmap_operator::NXmap_operator
NXmap_operator()
null constructor
Definition: nxmap_operator.h:131
clipper::Xmap_base
Xmap_base: base for crystallographic map class.
Definition: xmap.h:101
clipper::NX_operator::nxgrid_xfrac
RTop nxgrid_xfrac
nxmap -> xtal_cell operator
Definition: nxmap_operator.h:99
clipper::Grid_sampling
Grid sampling of a unit cell.
Definition: coords.h:516
clipper::NX_operator::x_nx_is_trn
bool x_nx_is_trn
true if int operator exists and is pure transln
Definition: nxmap_operator.h:105
clipper::NX_operator::nxmap_data
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
clipper::NX_operator::nx_x_is_int
bool nx_x_is_int
true if int operator exists
Definition: nxmap_operator.h:106
clipper::NX_operator::nx_x_is_trn
bool nx_x_is_trn
true if int operator exists and is pure transln
Definition: nxmap_operator.h:107
clipper::NXmap_operator
NXmap_operator: non-crystal map operator referencing a particular NXmap.
Definition: nxmap_operator.h:128
clipper::NXmap_operator::nxmap_data
T nxmap_data(const Coord_grid &c) const
access NXmap directly from xmap grid coord using fastest method
Definition: nxmap_operator.h:142
clipper::NX_operator::nxgrid_xgrid_int
RTop< int > nxgrid_xgrid_int
nxmap -> xtal_grid integer operator
Definition: nxmap_operator.h:103
clipper::NX_operator::x_nx_is_int
bool x_nx_is_int
true if int operator exists
Definition: nxmap_operator.h:104
clipper::NXmap
NXmap<T>: actual non-crystallographic map class.
Definition: nxmap.h:261
clipper::NXmap_operator::init
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
clipper::NX_operator::NX_operator
NX_operator()
null constructor
Definition: nxmap_operator.cpp:50
clipper::RTop<>
clipper::Xmap_base::cell
const Cell & cell() const
get the cell
Definition: xmap.h:109
clipper::NXmap_operator::NXmap_operator
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
clipper::NX_operator::xgrid_nxgrid_int
RTop< int > xgrid_nxgrid_int
xtal_grid -> nxmap integer operator
Definition: nxmap_operator.h:102
clipper::NX_operator::init
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
clipper::NX_operator::coord_frac
Coord_frac coord_frac(const Coord_map &c) const
convert nxmap map coord to xtal frac coord
Definition: nxmap_operator.h:85
clipper::NX_operator
NX_operator: non-crystal map operator.
Definition: nxmap_operator.h:68