IMP  2.4.0
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 2007-2015 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/kernel/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 kernel::Restraint {
27  double Vexp_;
28  double chi_;
29  void set_chi(double chi) { chi_ = chi; }
30 
31  public:
32  //! Create the restraint.
33  /** kernel::Restraints should store the particles they are to act on,
34  preferably in a Singleton or PairContainer as appropriate.
35  */
37  kernel::Particle *sigma, kernel::Particle *gamma,
38  double Iexp);
39 
40  /* call for probability */
41  double get_probability() const { return exp(-unprotected_evaluate(nullptr)); }
42 
43  double get_chi() const { return chi_; }
44 
45  /** This macro declares the basic needed methods: evaluate and show
46  */
47  virtual double unprotected_evaluate(IMP::kernel::DerivativeAccumulator *accum)
48  const IMP_OVERRIDE;
51 };
52 
53 IMPISD_END_NAMESPACE
54 
55 #endif /* IMPISD_AMBIGUOUS_NOE_RESTRAINT_H */
Class for adding derivatives from restraints to the model.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
A decorator for scale parameters particles.
A shared container for Pairs.
A smart pointer to a reference counted object.
Definition: Pointer.h:87
Ambiguous NOE distance restraint between a number of pairs of particles.
Simple XYZ decorator.
Import IMP/kernel/PairContainer.h in the namespace.
Abstract base class for all restraints.
A restraint is a term in an IMP ScoringFunction.
Class to handle individual model particles.
Import IMP/kernel/SingletonScore.h in the namespace.
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 storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:73