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.

Examples: profile, profile fit

Inheritance diagram for IMP::saxs::Score:

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
Float	fit_profile (Profile &partial_profile, float &c1, float &c2, bool fixed_c1=false, bool fixed_c2=false, bool use_offset=false, const std::string fit_file_name="") const
	fit experimental profile through optimization of c1 and c2 parameters
Float	fit_profile (Profile &partial_profile, bool use_offset=false, const std::string fit_file_name="") const
	fit experimental profile through optimization of c1 and c2 parameters

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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

Float IMP::saxs::Score::fit_profile	(	Profile &	partial_profile,
		float &	c1,
		float &	c2,
		bool	fixed_c1 = false,
		bool	fixed_c2 = false,
		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

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

• Score.h