IMP
2.4.0
The Integrative Modeling Platform
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#include <IMP/saxs/FormFactorTable.h>
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_ |
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)
Float IMP::saxs::FormFactorTable::get_dummy_form_factor | ( | kernel::Particle * | p, |
FormFactorType | ff_type = HEAVY_ATOMS |
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) | const |
f(0) for solvent
const Floats& IMP::saxs::FormFactorTable::get_dummy_form_factors | ( | kernel::Particle * | p, |
FormFactorType | ff_type = HEAVY_ATOMS |
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) | 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 |
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) | 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 |
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) | const |
full form factor for reciprocal space profile calculation
Float IMP::saxs::FormFactorTable::get_radius | ( | kernel::Particle * | p, |
FormFactorType | ff_type = HEAVY_ATOMS |
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) | const |
radius
Float IMP::saxs::FormFactorTable::get_vacuum_form_factor | ( | kernel::Particle * | p, |
FormFactorType | ff_type = HEAVY_ATOMS |
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) | const |
f(0) in vacuum
const Floats& IMP::saxs::FormFactorTable::get_vacuum_form_factors | ( | kernel::Particle * | p, |
FormFactorType | ff_type = HEAVY_ATOMS |
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) | 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 |
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) | 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 = "" |
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) | const |
print tables