clipper::SFcalc_obs_bulk< T > Class Template Reference

Structure factor calculation vs observed using bulk solvent. More...

#include <sfcalc_obs.h>

Inheritance diagram for clipper::SFcalc_obs_bulk< T >:

List of all members.

Public Member Functions
	SFcalc_obs_bulk (const int n_params=12)
	constructor
	SFcalc_obs_bulk (HKL_data< datatypes::F_phi< T > > &fphi, const HKL_data< datatypes::F_sigF< T > > &fsig, const Atom_list &atoms, const int n_params=12)
	constructor: shorthand for constructor+operator
bool	operator() (HKL_data< datatypes::F_phi< T > > &fphi, const HKL_data< datatypes::F_sigF< T > > &fsig, const Atom_list &atoms)
	Structure factor calculation function definition.
const ftype &	bulk_frac ()
const ftype &	bulk_scale ()

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Detailed Description

template<class T>
class clipper::SFcalc_obs_bulk< T >

Structure factor calculation vs observed using bulk solvent.

Perform structure factor calculation, adding an additional bulk solvent/missing correction to give best fit to observed data. A scaling is used internally, but not output.

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Member Function Documentation

template<class T >

bool clipper::SFcalc_obs_bulk< T >::operator()	(	HKL_data< datatypes::F_phi< T > > &	fphi,
		const HKL_data< datatypes::F_sigF< T > > &	fsig,
		const Atom_list &	atoms
	)			[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.
	fo	Observed data against which to reference the Fcalc, e.g. to fit scale and/or bulk solvent.
	atoms	The atom selection from which the density is to be calculated.

Returns:

true on success.

Implements clipper::SFcalc_obs_base< T >.

References clipper::Util::b2u(), clipper::HKL_data< T >::compute(), clipper::Mat33sym< T >::is_null(), clipper::HKL_info::HKL_reference_index::last(), clipper::HKL_info::HKL_reference_index::next(), clipper::HKL_info::resolution(), and clipper::HKL_info::spacegroup().

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

• sfcalc_obs.h
• sfcalc_obs.cpp