IMP::saxs::Score Class Reference

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Detailed Description

SAXS scoring class that allows to compute chi score for the fit between the experimental and computational profile. In addition, derivatives with respect to the experimental profile can be computed and further used for optimization.

Inheritance diagram for IMP::saxs::Score:

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Public Member Functions
void	compute_chi_derivative (const Profile &model_profile, const Particles &particles1, const Particles &particles2, std::vector< algebra::VectorD< 3 > > &derivatives, bool use_offset=false) const
	compute derivatives for particles1 with respect to particles2
void	compute_chi_derivative (const Profile &model_profile, const Particles &particles, std::vector< algebra::VectorD< 3 > > &derivatives, bool use_offset=false) const
	compute derivatives for each Particle in particles
Float	compute_chi_score (const Profile &model_profile, bool use_offset=false, const std::string fit_file_name="") const
	compute chi value
Float	compute_chi_square_score (const Profile &model_profile, bool use_offset=false, const std::string fit_file_name="") const
	compute squared chi value
Float	compute_offset (const Profile &model_profile) const
Float	compute_scale_factor (const Profile &model_profile, Float offset=0.0) const
	computes scale factor given offset value
	Score (const Profile &exp_profile)
	Constructor.
Protected Attributes
const Profile &	exp_profile_
Friends
template<class T >
void	IMP::internal::unref (T *)

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Constructor & Destructor Documentation

IMP::saxs::Score::Score

(

const Profile &

exp_profile

)

Constructor.

Parameters:

[in]

exp_profile

Experimental profile we want to fit

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Member Function Documentation

void IMP::saxs::Score::compute_chi_derivative	(	const Profile &	model_profile,
		const Particles &	particles1,
		const Particles &	particles2,
		std::vector< algebra::VectorD< 3 > > &	derivatives,
		bool	use_offset = false
	)			const

compute derivatives for particles1 with respect to particles2

This method is needed for rigid bodies when particles1 and particles2 are particles of two rigid bodies. In this case the particles of the same rigid body are ignored.

Parameters:

[in]	model_profile	The current profile of particles
[in]	particles1	Derivative will be computed for each particle
[in]	particles2	Derivative will be computed relative to this set
[in]	derivatives	Output vector
[in]	use_offset	if true, non zero offset for fitting is used

Returns:

chi square score for current particle setup

void IMP::saxs::Score::compute_chi_derivative	(	const Profile &	model_profile,
		const Particles &	particles,
		std::vector< algebra::VectorD< 3 > > &	derivatives,
		bool	use_offset = false
	)			const

compute derivatives for each Particle in particles

Parameters:

[in]	model_profile	The current profile of particles
[in]	particles	Derivative will be computed for each particle
[in]	derivatives	Output vector
[in]	use_offset	if true, non zero offset for fitting is used

Returns:

chi square score for current particle setup

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

• Score.h
• saxs/__init__.py