IMP::saxs::Restraint Class Reference

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Detailed Description

Calculate score based on fit to SAXS profile.

The restraint takes rigid bodies into account, in order to speed up the calculations. Rigid body should be gived as single RigidBody Particle. Other, non-rigid body Particles can also be given.

The shape of a rigid body is assumed to be defined by the set of atom::Hierarchy leaves of the atom::Hierarchy rooted at the rigid body particle.

Algorithmic details:

The distances between the atoms of rigid body do not change, therefore their contribution to the profile is pre-computed and stored.

Inheritance diagram for IMP::saxs::Restraint:

List of all members.

Public Member Functions
	Restraint (const Particles &particles, const Profile &exp_profile, FormFactorType ff_type=HEAVY_ATOMS)
	Constructor.
Static Public Member Functions
static Restraint *	get_from (IMP::base::Object *o)
Protected Member Functions
void	compute_profile (Profile &model_profile)
Protected Attributes
Pointer< DerivativeCalculator >	derivative_calculator_
Profile	exp_profile_
FormFactorType	ff_type_
Particles	particles_
std::vector< Particles >	rigid_bodies_
std::vector< core::RigidBody >	rigid_bodies_decorators_
Profile	rigid_bodies_profile_
Pointer< Score >	saxs_score_

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Constructor & Destructor Documentation

IMP::saxs::Restraint::Restraint	(	const Particles &	particles,
		const Profile &	exp_profile,
		FormFactorType	ff_type = HEAVY_ATOMS
	)

Constructor.

Parameters:

[in]	particles	The particles participating in the fitting score
[in]	exp_profile	The experimental profile used in the fitting score
[in]	ff_type	Type of the form factors for profile calculations: ALL_ATOMS - all atoms including hydrogens HEAVY_ATOMS - no hydrogens, all other atoms included CA_ATOMS - residue level, residue represented by CA

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

• saxs/Restraint.h