Atom mask calculation. More...
#include <edcalc.h>
Public Member Functions | |
EDcalc_mask (const ftype radius=2.5) | |
bool | operator() (Xmap< T > &xmap, const Atom_list &atoms) const |
Electron density calculation function definition. | |
bool | operator() (NXmap< T > &nxmap, const Atom_list &atoms) const |
Atom mask calculation.
All points within the specified radius of an atom will be set to 1.0, all others will be set to 0.0.
bool clipper::EDcalc_mask< T >::operator() | ( | Xmap< T > & | xmap, | |
const Atom_list & | atoms | |||
) | const [inline, virtual] |
Electron density calculation function definition.
In the implementations, this function will do the actual electron density calculation.
xmap | Electron density map to be calculated. On output this holds the electron density map corresponding to the atomic model. | |
atoms | The atom selection from which the density is to be calculated. |
Implements clipper::EDcalc_base< T >.
References clipper::Xmap< T >::cell(), clipper::Xmap_base::Map_reference_coord::coord(), clipper::Coord_map::coord_grid(), clipper::Xmap_base::coord_map(), clipper::Xmap_base::Map_reference_coord::coord_orth(), clipper::Xmap< T >::grid_sampling(), clipper::Grid_range::max(), clipper::Grid_range::min(), clipper::Xmap_base::Map_reference_coord::next_u(), clipper::Xmap_base::Map_reference_coord::next_v(), clipper::Xmap_base::Map_reference_coord::next_w(), clipper::Coord_grid::u(), clipper::Coord_grid::v(), and clipper::Coord_grid::w().