IMP  2.3.0
The Integrative Modeling Platform
IMP::score_functor::Soap Class Reference

#include <IMP/score_functor/Soap.h>

+ Inheritance diagram for IMP::score_functor::Soap:

Detailed Description

Score pair of atoms based on SOAP.

Optimized atomic statistical potentials: Assessment of protein interfaces and loops. Dong GQ, Fan H, Schneidman-Duhovny D, Webb B, Sali A. Bioinformatics. 2013

soap_score.lib is the table that was developed for scoring docking models. Should be applied on pairs of atoms from the two docked proteins.

You need to use IMP::atom::add_dope_score_data() to add the requisite atom type data to the particles being scored.

Definition at line 31 of file Soap.h.

Public Member Functions

 Soap (double threshold=std::numeric_limits< double >::max())
 
 Soap (double threshold, base::TextInput data_file)
 
- Public Member Functions inherited from IMP::score_functor::Statistical< DopeType, false, false >
 Statistical (IntKey k, double threshold, base::TextInput data_file)
 
 Statistical (IntKey k, double threshold, base::TextInput data_file, unsigned int shift)
 
bool get_is_trivially_zero (kernel::Model *m, const ParticleIndexPair &p, double squared_distance) const
 
double get_maximum_range (kernel::Model *, const ParticleIndexPair &) const
 
double get_score (kernel::Model *m, const ParticleIndexPair &pp, double distance) const
 
DerivativePair get_score_and_derivative (kernel::Model *m, const base::Array< 2, kernel::ParticleIndex > &pp, double distance) const
 
- Public Member Functions inherited from IMP::score_functor::Score
kernel::ModelObjectsTemp get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const
 
template<unsigned int D>
bool get_is_trivially_zero (kernel::Model *m, const base::Array< D, kernel::ParticleIndex > &p, double squared_distance) const
 
template<unsigned int D>
double get_maximum_range (kernel::Model *m, const base::Array< D, kernel::ParticleIndex > &p) const
 
template<unsigned int D>
double get_score (kernel::Model *m, const base::Array< D, kernel::ParticleIndex > &p, double distance) const
 Return the score at the passed feature size (eg distance). More...
 
template<unsigned int D>
DerivativePair get_score_and_derivative (kernel::Model *m, const base::Array< D, kernel::ParticleIndex > &p, double distance) const
 Return the score and derivative at the passed feature size (eg distance). More...
 
void show (std::ostream &) const
 

Static Public Member Functions

static IntKey get_soap_type_key ()
 

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