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IMP Reference Guide  2.12.0
The Integrative Modeling Platform
AmbiguousNOERestraint.h
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1 /**
2  * \file IMP/isd/AmbiguousNOERestraint.h
3  * \brief A lognormal restraint that uses the ISPA model to model NOE-derived
4  * distance fit.
5  *
6  * Copyright 2007-2019 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPISD_AMBIGUOUS_NOE_RESTRAINT_H
11 #define IMPISD_AMBIGUOUS_NOE_RESTRAINT_H
12 
13 #include <IMP/isd/isd_config.h>
14 #include <IMP/SingletonScore.h>
15 #include <IMP/core/XYZ.h>
16 #include <IMP/Restraint.h>
17 #include <IMP/PairContainer.h>
18 #include <IMP/isd/Scale.h>
19 
20 IMPISD_BEGIN_NAMESPACE
21 
22 //! Ambiguous NOE distance restraint between a number of pairs of particles.
23 class IMPISDEXPORT AmbiguousNOERestraint : public Restraint {
25  ParticleIndex sigma_;
26  ParticleIndex gamma_;
27  double Vexp_;
28  double chi_;
29  void set_chi(double chi) { chi_ = chi; }
30 
31  public:
32  //! Create the restraint.
35  double Iexp);
36 
37  /* call for probability */
38  double get_probability() const { return exp(-unprotected_evaluate(nullptr)); }
39 
40  double get_chi() const { return chi_; }
41 
42  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum)
43  const IMP_OVERRIDE;
46 };
47 
48 IMPISD_END_NAMESPACE
49 
50 #endif /* IMPISD_AMBIGUOUS_NOE_RESTRAINT_H */
A shared container for Pairs.
Definition: PairContainer.h:37
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
A decorator for scale parameters particles.
Ambiguous NOE distance restraint between a number of pairs of particles.
A more IMP-like version of the std::vector.
Definition: Vector.h:39
Simple XYZ decorator.
A smart pointer to a reference counted object.
Definition: Pointer.h:87
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
A container for Pairs.
Define SingletonScore.
Abstract base class for all restraints.
virtual ModelObjectsTemp do_get_inputs() const =0
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Class for adding derivatives from restraints to the model.
A restraint is a term in an IMP ScoringFunction.
Definition: Restraint.h:54