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IMP Reference Guide  2.17.0
The Integrative Modeling Platform
LoopStatisticalPairScore.h
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1 /**
2  * \file IMP/atom/LoopStatisticalPairScore.h
3  * \brief Fiser/Melo loop modeling statistical potential
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_LOOP_STATISTICAL_PAIR_SCORE_H
10 #define IMPATOM_LOOP_STATISTICAL_PAIR_SCORE_H
11 
12 #include <IMP/atom/atom_config.h>
13 #include "Hierarchy.h"
17 
18 IMPATOM_BEGIN_NAMESPACE
19 
20 /** \name Fiser/Melo loop modeling statistical potential
21 
22  \imp provides the Fiser/Melo loop modeling statistical potential.
23 
24  \note These are quite large objects as they store the whole
25  lookup table. It is much better to share them between
26  restraints than to create separate instances.
27 
28  */
29 class LoopStatisticalPairScore;
30 typedef score_functor::LoopStatisticalType LoopStatisticalType;
31 
32 //! Score atoms based on the Fiser/Melo loop modeling statistical potential
33 /**
34  See Fiser et al, Modeling of loops in protein structures.
35  Protein Science 9, 1753-1773, 2000.
36 
37  Like DOPE, this potential should not be applied to two atoms from
38  the same residue. You may need to use the SameResiduePairFilter
39  to filter these out.
40 */
42  : public score_functor::DistancePairScore<score_functor::LoopStatistical> {
44 
45  public:
47  double threshold = std::numeric_limits<double>::max())
48  : P(score_functor::LoopStatistical(threshold)) {}
49  LoopStatisticalPairScore(double threshold, TextInput data_file)
50  : P(score_functor::LoopStatistical(threshold, data_file)) {}
51 };
52 
53 /** Add the Fiser/Melo loop modeling atom types to the atoms in the hierarchy.
54  */
56 
57 /** @} */
58 IMPATOM_END_NAMESPACE
59 
60 #endif /* IMPATOM_LOOP_STATISTICAL_PAIR_SCORE_H */
A Score on the distance between a pair of particles.
Fiser/Melo loop modeling statistical potential.
Score atoms based on the Fiser/Melo loop modeling statistical potential.
Create efficient distance-based pair scores.
Decorator for helping deal with a hierarchy of molecules.
The standard decorator for manipulating molecular structures.
void add_loop_statistical_score_data(atom::Hierarchy h)
Score atoms based on the Fiser/Melo loop modeling statistical potential.
Functions to read mol2s.