IMP::saxs::FormFactorTable Class Reference

#include <IMP/saxs/FormFactorTable.h>

Detailed Description

class that deals with form factor computation two form factors are supported: (i) zero form factors for faster approximated calculations (ii) full form factors for slower accurate calculations

Each form factor can be divided into two parts: vacuum and dummy. dummy is an approximated excluded volume (solvent) form factor. The approximation is done using Fraser, MacRae and Suzuki (1978) model.

Definition at line 48 of file FormFactorTable.h.

Public Member Functions
	FormFactorTable ()
	default constructor More...
	FormFactorTable (const String &table_name, Float min_q, Float max_q, Float delta_q)
	constructor with form factor table file (required for full form factors) More...
Float	get_dummy_form_factor (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	f(0) for solvent More...
const Floats &	get_dummy_form_factors (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	for reciprocal space profile calculation More...
Float	get_dummy_water_form_factor () const
	f(0) for water (solvent) More...
Float	get_form_factor (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	get f(0), ie q=0 for real space profile calculation More...
const Floats &	get_form_factors (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	full form factor for reciprocal space profile calculation More...
Float	get_radius (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	radius More...
Float	get_vacuum_form_factor (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	f(0) in vacuum More...
const Floats &	get_vacuum_form_factors (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	for reciprocal space profile calculation More...
Float	get_vacuum_water_form_factor () const
	f(0) for water in vacuum More...
Float	get_volume (kernel::Particle *p, FormFactorType ff_type=HEAVY_ATOMS) const
	volume More...
const Floats &	get_water_dummy_form_factors () const
	full water dummy form factor More...
Float	get_water_form_factor () const
	f(0) for water More...
const Floats &	get_water_form_factors () const
	full water form factor More...
const Floats &	get_water_vacuum_form_factors () const
	full water vacuum form factor More...
void	show (std::ostream &out=std::cout, std::string prefix="") const
	print tables More...

Static Public Attributes
static Float	rho_

Friends
std::ostream &	operator<< (std::ostream &s, const AtomFactorCoefficients &atom_factor_coefficients)
std::istream &	operator>> (std::istream &s, AtomFactorCoefficients &atom_factor_coefficients)

Constructor & Destructor Documentation

IMP::saxs::FormFactorTable::FormFactorTable

(

)

default constructor

IMP::saxs::FormFactorTable::FormFactorTable	(	const String &	table_name,
		Float	min_q,
		Float	max_q,
		Float	delta_q
	)

constructor with form factor table file (required for full form factors)

Member Function Documentation

Float IMP::saxs::FormFactorTable::get_dummy_form_factor	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

f(0) for solvent

const Floats& IMP::saxs::FormFactorTable::get_dummy_form_factors	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

for reciprocal space profile calculation

Float IMP::saxs::FormFactorTable::get_dummy_water_form_factor

(

)

const

f(0) for water (solvent)

Definition at line 80 of file FormFactorTable.h.

Float IMP::saxs::FormFactorTable::get_form_factor	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

get f(0), ie q=0 for real space profile calculation

const Floats& IMP::saxs::FormFactorTable::get_form_factors	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

full form factor for reciprocal space profile calculation

Float IMP::saxs::FormFactorTable::get_radius	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

radius

Float IMP::saxs::FormFactorTable::get_vacuum_form_factor	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

f(0) in vacuum

const Floats& IMP::saxs::FormFactorTable::get_vacuum_form_factors	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

for reciprocal space profile calculation

Float IMP::saxs::FormFactorTable::get_vacuum_water_form_factor

(

)

const

f(0) for water in vacuum

Definition at line 75 of file FormFactorTable.h.

Float IMP::saxs::FormFactorTable::get_volume	(	kernel::Particle *	p,
		FormFactorType	ff_type = HEAVY_ATOMS
	)		const

volume

const Floats& IMP::saxs::FormFactorTable::get_water_dummy_form_factors

(

)

const

full water dummy form factor

Definition at line 109 of file FormFactorTable.h.

Float IMP::saxs::FormFactorTable::get_water_form_factor

(

)

const

f(0) for water

Definition at line 72 of file FormFactorTable.h.

const Floats& IMP::saxs::FormFactorTable::get_water_form_factors

(

)

const

full water form factor

Definition at line 101 of file FormFactorTable.h.

const Floats& IMP::saxs::FormFactorTable::get_water_vacuum_form_factors

(

)

const

full water vacuum form factor

Definition at line 104 of file FormFactorTable.h.

void IMP::saxs::FormFactorTable::show	(	std::ostream &	out = std::cout,
		std::string	prefix = ""
	)		const

print tables

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

• FormFactorTable.h