clipper::SFcalc_iso_fft< T > Class Template Reference

Isotropic structure factor calculation by fast Fourier. More...

#include <sfcalc.h>

Inheritance diagram for clipper::SFcalc_iso_fft< T >:

List of all members.

Public Member Functions
	SFcalc_iso_fft (const ftype radius=2.5, const ftype rate=1.5, const ftype uadd=0.0)
	constructor
	SFcalc_iso_fft (HKL_data< datatypes::F_phi< T > > &fphidata, const Atom_list &atoms, const ftype radius=2.5, const ftype rate=1.5, const ftype uadd=0.0)
	constructor: shorthand for constructor+operator
bool	operator() (HKL_data< datatypes::F_phi< T > > &fphidata, const Atom_list &atoms) const
	Structure factor calculation function definition.

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Detailed Description

template<class T>
class clipper::SFcalc_iso_fft< T >

Isotropic structure factor calculation by fast Fourier.

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Constructor & Destructor Documentation

template<class T >

clipper::SFcalc_iso_fft< T >::SFcalc_iso_fft	(	const ftype	radius = 2.5,
		const ftype	rate = 1.5,
		const ftype	uadd = 0.0
	)			[inline]

constructor

Parameters:

	rate	Shannon rate (oversampling) of the FFT grid.
	uadd	Additional U for smoothing atoms.

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Member Function Documentation

template<class T >

bool clipper::SFcalc_iso_fft< T >::operator()	(	HKL_data< datatypes::F_phi< T > > &	fphidata,
		const Atom_list &	atoms
	)			const [inline, virtual]

Structure factor calculation function definition.

In the implementations, this function will do the actual structure factor calculation.

Parameters:

	fphidata	Fourier coefficients to be calculated. On output this holds the Fourier coefficients corresponding to the atomic model.
	atoms	The atom selection from which the density is to be calculated.

Returns:

true on success.

Implements clipper::SFcalc_base< T >.

References clipper::Xmap_base::Map_reference_coord::coord(), clipper::Coord_frac::coord_grid(), clipper::Xmap_base::Map_reference_coord::coord_orth(), 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::HKL_info::resolution(), clipper::AtomShapeFn::rho(), clipper::HKL_info::spacegroup(), clipper::Util::twopi2(), clipper::Coord_grid::u(), clipper::Coord_grid::v(), and clipper::Coord_grid::w().

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

• sfcalc.h
• sfcalc.cpp