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IMP Reference Guide  develop.36b5e40f34,2024/10/14
The Integrative Modeling Platform
LoopStatistical.h
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1 /**
2  * \file IMP/score_functor/LoopStatistical.h
3  * \brief Fiser/Melo loop modeling statistical potential
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPSCORE_FUNCTOR_LOOP_STATISTICAL_H
9 #define IMPSCORE_FUNCTOR_LOOP_STATISTICAL_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
19 #else
20 /** The type of atoms for the loop modeling potential.*/
23 #endif
24 
25 //! Score atoms based on the Fiser/Melo loop modeling statistical potential
26 /**
27  See Fiser et al, Modeling of loops in protein structures.
28  Protein Science 9, 1753-1773, 2000.
29 
30  Like DOPE, this potential should not be applied to two atoms from
31  the same residue. You may need to use the SameResiduePairFilter
32  to filter these out.
33 
34  You need to use IMP::atom::add_loop_statistical_score_data()
35  to add the requisite type data to the particles being scored.
36 */
37 class LoopStatistical : public Statistical<LoopStatisticalType, false, true> {
39 
40  public:
41  LoopStatistical(double threshold = std::numeric_limits<double>::max())
42  : P(get_loop_type_key(), threshold, get_data_path("melo_score.lib")) {}
43  LoopStatistical(double threshold, TextInput data_file)
44  : P(get_loop_type_key(), threshold, data_file) {}
45  static IntKey get_loop_type_key() {
46  static const IntKey ik("loop statistical atom type");
47  return ik;
48  }
49 };
50 
51 IMPSCOREFUNCTOR_END_NAMESPACE
52 
53 #endif /* IMPSCORE_FUNCTOR_LOOP_STATISTICAL_H */
Score atoms based on the Fiser/Melo loop modeling statistical potential.
Handling of file input/output.
A more IMP-like version of the std::vector.
Definition: Vector.h:50
#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:45
A Score on the distance between a pair of particles.
Key< 6453472 > LoopStatisticalType
A Score on the distance between a pair of particles.