IMP::saxs::Score Class Reference

---

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.

Examples: profile, profile fit

Inheritance diagram for IMP::saxs::Score:

List of all members.

Public Member Functions
	Score (const Profile &exp_profile)
	Constructor.
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
FitParameters	fit_profile (Profile partial_profile, float min_c1=0.95, float max_c1=1.12, float min_c2=-4.0, float max_c2=4.0, bool use_offset=false, const std::string fit_file_name="") const
	fit experimental profile through optimization of c1 and c2 parameters

---

Constructor & Destructor Documentation

IMP::saxs::Score::Score

(

const Profile &

exp_profile

)

Constructor.

Parameters:

[in]

exp_profile

Experimental profile we want to fit

---

Member Function Documentation

Float IMP::saxs::Score::compute_chi_score	(	const Profile &	model_profile,
		bool	use_offset = false,
		const std::string	fit_file_name = ""
	)		const

compute chi value

Float IMP::saxs::Score::compute_chi_square_score	(	const Profile &	model_profile,
		bool	use_offset = false,
		const std::string	fit_file_name = ""
	)		const

compute squared chi value

Float IMP::saxs::Score::compute_scale_factor	(	const Profile &	model_profile,
		Float	offset = 0.0
	)		const

computes scale factor given offset value

FitParameters IMP::saxs::Score::fit_profile	(	Profile	partial_profile,
		float	min_c1 = 0.95,
		float	max_c1 = 1.12,
		float	min_c2 = -4.0,
		float	max_c2 = 4.0,
		bool	use_offset = false,
		const std::string	fit_file_name = ""
	)		const

fit experimental profile through optimization of c1 and c2 parameters

Parameters:

[in]	partial_profile	partial profiles computed
[in]	c1,c2	- the optimal values will be returned in these parameters c1 - adjusts the excluded volume, valid range [0.95 - 1.12] c2 - adjusts the density of hydration layer, valid range [-4.0 - 4.0]

Returns:

chi value

Parameters:

[in]	partial_profile	partial profiles computed
[in]	min/max	c1, min/max c2 - search range for c1 and c2 c1 - adjusts the excluded volume, valid range [0.95 - 1.12] c2 - adjusts the density of hydration layer, valid range [-4.0 - 4.0]

Returns:

chi value

---

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

• Score.h