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IMP Reference Guide  2.17.0
The Integrative Modeling Platform
Dope.h
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1 /**
2  * \file IMP/score_functor/Dope.h
3  * \brief A Score on the distance between a pair of particles.
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPSCORE_FUNCTOR_DOPE_H
9 #define IMPSCORE_FUNCTOR_DOPE_H
10 
11 #include <IMP/score_functor/score_functor_config.h>
12 #include "Score.h"
13 #include <IMP/file.h>
14 #include "Statistical.h"
15 #include <IMP/algebra/utility.h>
16 IMPSCOREFUNCTOR_BEGIN_NAMESPACE
17 #ifdef SWIG
18 class DopeType;
19 #else
20 //! The type of atoms for Dope.
23 #endif
24 
25 //! Score pair of atoms based on DOPE.
26 /** See M.-y. Shen and A. Sali. Statistical potential for assessment and
27  prediction of protein structures. Protein Science 15, 2507-2524, 2006.
28 
29  You need to use IMP::atom::add_dope_score_data() to add the requisite
30  atom type data to the particles being scored.
31 */
32 class Dope : public Statistical<DopeType, false, true> {
34 
35  public:
36  Dope(double threshold = std::numeric_limits<double>::max())
37  : P(get_dope_type_key(), threshold, get_data_path("dope_score.lib")) {}
38  Dope(double threshold, TextInput data_file)
39  : P(get_dope_type_key(), threshold, data_file) {}
40  static IntKey get_dope_type_key() {
41  static const IntKey ik("dope atom type");
42  return ik;
43  }
44 };
45 
46 IMPSCOREFUNCTOR_END_NAMESPACE
47 
48 #endif /* IMPSCORE_FUNCTOR_DOPE_H */
Handling of file input/output.
Key< 6453462 > DopeType
The type of atoms for Dope.
Definition: Dope.h:21
A more IMP-like version of the std::vector.
Definition: Vector.h:40
#define IMP_VALUES(Name, PluralName)
Define the type for storing sets of values.
Definition: value_macros.h:23
Functions to deal with very common math operations.
A base class for Keys.
Definition: Key.h:44
A Score on the distance between a pair of particles.
Score pair of atoms based on DOPE.
Definition: Dope.h:32
A Score on the distance between a pair of particles.