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IMP Reference Guide
develop.169ea894ba,2025/11/01
The Integrative Modeling Platform
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Fitting of multiple profiles to the experimental one. More...
#include <IMP/saxs/WeightedProfileFitter.h>
Inheritance diagram for IMP::saxs::WeightedProfileFitter< ScoringFunctionT >:Fitting of multiple profiles to the experimental one.
The weights of the profiles are computed analytically using non-negative least squares fitting (NNLS).
Definition at line 28 of file WeightedProfileFitter.h.
Public Member Functions | |
| WeightedProfileFitter (const Profile *exp_profile) | |
| Constructor. More... | |
| double | compute_score (const ProfilesTemp &profiles, Vector< double > &weights, bool use_offset=false, bool NNLS=true) const |
| compute a weighted score that minimizes chi More... | |
| WeightedFitParameters | fit_profile (ProfilesTemp partial_profiles, double min_c1=0.95, double max_c1=1.05, double min_c2=-2.0, double max_c2=4.0, bool use_offset=false) const |
| fit profiles by optimization of c1/c2 and weights More... | |
| void | write_fit_file (ProfilesTemp partial_profiles, const WeightedFitParameters &fp, const std::string fit_file_name, bool use_offset=false) const |
| write a fit file More... | |
| Public Member Functions inherited from IMP::saxs::ProfileFitter< ScoringFunctionT > | |
| ProfileFitter (const Profile *exp_profile) | |
| Constructor. More... | |
| ProfileFitter (const Profile *exp_profile, ScoringFunctionT *sf) | |
| double | compute_offset (const Profile *model_profile) const |
| computes offset for fitting for fitting the modeled profile More... | |
| double | compute_scale_factor (const Profile *model_profile, double offset=0.0) const |
| computes the scaling factor needed for fitting the modeled profile More... | |
| double | compute_score (const Profile *model_profile, bool use_offset=false, const std::string fit_file_name="") const |
| compute fit score More... | |
| FitParameters | fit_profile (Profile *partial_profile, double min_c1=0.95, double max_c1=1.05, double min_c2=-2.0, double 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 More... | |
| const Profile * | get_profile () const |
| void | resample (const Profile *model_profile, Profile *resampled_profile) const |
| resampling of the modeled profile is required to fit the q More... | |
| void | write_SAXS_fit_file (const std::string &file_name, const Profile *model_profile, const double chi_square, const double c=1, const double offset=0) const |
| Public Member Functions inherited from IMP::Object | |
| virtual void | clear_caches () |
| CheckLevel | get_check_level () const |
| def | get_derived_object |
| Return this object cast to the most derived subclass. More... | |
| LogLevel | get_log_level () const |
| virtual VersionInfo | get_version_info () const |
| Get information about the module and version of the object. More... | |
| void | set_check_level (CheckLevel l) |
| void | set_log_level (LogLevel l) |
| Set the logging level used in this object. More... | |
| void | set_was_used (bool tf) const |
| void | show (std::ostream &out=std::cout) const |
| const std::string & | get_name () const |
| void | set_name (std::string name) |
| virtual std::string | get_type_name () const |
Additional Inherited Members | |
| Protected Member Functions inherited from IMP::Object | |
| Object (std::string name) | |
| Construct an object with the given name. More... | |
| virtual void | do_destroy () |
| Protected Attributes inherited from IMP::saxs::ProfileFitter< ScoringFunctionT > | |
| PointerMember< const Profile > | exp_profile_ |
| PointerMember< ScoringFunctionT > | scoring_function_ |
| IMP::saxs::WeightedProfileFitter< ScoringFunctionT >::WeightedProfileFitter | ( | const Profile * | exp_profile | ) |
Constructor.
| [in] | exp_profile | Experimental profile we want to fit |
Definition at line 35 of file WeightedProfileFitter.h.
Here is the call graph for this function:| double IMP::saxs::WeightedProfileFitter< ScoringFunctionT >::compute_score | ( | const ProfilesTemp & | profiles, |
| Vector< double > & | weights, | ||
| bool | use_offset = false, |
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| bool | NNLS = true |
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| ) | const |
compute a weighted score that minimizes chi
it is assumed that the q values of the profiles are the same as the q values of the experimental profile. Use Profile::resample to resample if(NNLS = true, solve non-negative least squares, otherwise solve just least squares, that may return negative weights to be discarded later
Definition at line 107 of file WeightedProfileFitter.h.
Here is the call graph for this function:| WeightedFitParameters IMP::saxs::WeightedProfileFitter< ScoringFunctionT >::fit_profile | ( | ProfilesTemp | partial_profiles, |
| double | min_c1 = 0.95, |
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| double | max_c1 = 1.05, |
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| double | min_c2 = -2.0, |
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| double | max_c2 = 4.0, |
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| bool | use_offset = false |
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| ) | const |
fit profiles by optimization of c1/c2 and weights
it is assumed that the q values of the profiles are the same as the q values of the experimental profile. Use Profile::resample to resample
Definition at line 167 of file WeightedProfileFitter.h.
| void IMP::saxs::WeightedProfileFitter< ScoringFunctionT >::write_fit_file | ( | ProfilesTemp | partial_profiles, |
| const WeightedFitParameters & | fp, | ||
| const std::string | fit_file_name, | ||
| bool | use_offset = false |
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| ) | const |
write a fit file
Definition at line 180 of file WeightedProfileFitter.h.
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