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:

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Public Member Functions
ContainersTemp	get_input_containers () const
ParticlesTemp	get_input_particles () const
ParticlesList	get_interacting_particles () const
virtual std::string	get_type_name () const
virtual ::IMP::VersionInfo	get_version_info () const
	Restraint (const Particles &particles, const Profile &exp_profile)
	Constructor.
virtual double	unprotected_evaluate (DerivativeAccumulator *accum) const
Friends
template<class T >
void	IMP::internal::unref (T *)

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Constructor & Destructor Documentation

IMP::saxs::Restraint::Restraint	(	const Particles &	particles,
		const Profile &	exp_profile
	)

Constructor.

Parameters:

[in]	particles	The particles participating in the fitting score
[in]	exp_profile	The experimental profile used in the fitting score

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

• saxs/Restraint.h
• saxs/__init__.py