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IMP Reference Guide  2.20.1
The Integrative Modeling Platform
OrientedSoapPairScore.h
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1 /**
2  * \file IMP/atom/OrientedSoapPairScore.h
3  * \brief Orientation-dependent SOAP scoring
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_ORIENTED_SOAP_PAIR_SCORE_H
10 #define IMPATOM_ORIENTED_SOAP_PAIR_SCORE_H
11 
12 #include <IMP/atom/atom_config.h>
16 
17 IMPATOM_BEGIN_NAMESPACE
18 
19 //! Score a pair of atoms using an orientation-dependent SOAP score.
20 /** Orientation-dependent SOAP scores include those that score loops
21  (SOAP-Loop), protein-peptide interfaces (SOAP-Peptide) and proteins
22  (SOAP-Protein). The library files themselves, such as soap_loop.hdf5 or
23  soap_protein_od.hdf5, are rather large (~1.5GB) and so are not included
24  here. They can be downloaded separately from https://salilab.org/SOAP/.
25 */
28  score_functor::OrientedSoap> {
31  std::string library_;
32 
33  public:
34  OrientedSoapPairScore(std::string library)
35  : P(score_functor::OrientedSoap(library)), library_(library) {}
36 
37  //! Get a filter that returns pairs that this score should use
38  SoapPairFilter *get_pair_filter() { return new SoapPairFilter(library_); }
39 };
40 
41 IMPATOM_END_NAMESPACE
42 
43 #endif /* IMPATOM_ORIENTED_SOAP_PAIR_SCORE_H */
Orientation-dependent SOAP score.
Definition: OrientedSoap.h:28
Create efficient distance-based pair scores, with cache.
Score a particle pair using an orientation-dependent SOAP potential.
Filter atom pairs for SOAP.
PairFilter for SOAP.
SoapPairFilter * get_pair_filter()
Get a filter that returns pairs that this score should use.
Score a pair of atoms using an orientation-dependent SOAP score.
A Score on the distance between a pair of particles, using cache.