IMP  2.2.1
The Integrative Modeling Platform
Soap.h
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1 /**
2  * \file IMP/score_functor/Soap.h
3  * \brief A Score on the distance between a pair of particles.
4  *
5  * \authors Dina Schneidman
6  * Copyright 2007-2014 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPSCORE_FUNCTOR_SOAP_H
11 #define IMPSCORE_FUNCTOR_SOAP_H
12 
13 #include <IMP/score_functor/score_functor_config.h>
14 #include "Dope.h"
15 #include "Statistical.h"
16 
17 IMPSCOREFUNCTOR_BEGIN_NAMESPACE
18 
19 /** Score pair of atoms based on SOAP.
20 
21  Optimized atomic statistical potentials: Assessment of protein interfaces
22  and loops. Dong GQ, Fan H, Schneidman-Duhovny D, Webb B, Sali A.
23  Bioinformatics. 2013
24 
25  soap_score.lib is the table that was developed for scoring docking models.
26  Should be applied on pairs of atoms from the two docked proteins.
27 
28  You need to use IMP::atom::add_dope_score_data() to add the requisite
29  atom type data to the particles being scored.
30 */
31 class Soap : public Statistical<DopeType, false, false> {
33 
34  public:
35  Soap(double threshold = std::numeric_limits<double>::max())
36  : P(get_soap_type_key(), threshold, get_data_path("soap_score.lib")) {}
37  Soap(double threshold, base::TextInput data_file)
38  : P(get_soap_type_key(), threshold, data_file) {}
39  static IntKey get_soap_type_key() {
40  static const IntKey ik("dope atom type");
41  return ik;
42  }
43 };
44 
45 IMPSCOREFUNCTOR_END_NAMESPACE
46 
47 #endif /* IMPSCORE_FUNCTOR_SOAP_H */
A base class for Keys.
Definition: kernel/Key.h:46
A Score on the distance between a pair of particles.
A Score on the distance between a pair of particles.