clipper::EDcalc_mask< T > Class Template Reference

Atom mask calculation. More...

#include <edcalc.h>

Inheritance diagram for clipper::EDcalc_mask< T >:
clipper::EDcalc_base< T >

List of all members.

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

Detailed Description

template<class T>
class clipper::EDcalc_mask< T >

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.


Member Function Documentation

template<class T >
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.

Parameters:
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.
Returns:
true on success.

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().


The documentation for this class was generated from the following files:

Generated on 4 Jan 2010 for Clipper_contrib by  doxygen 1.6.1