IMP  2.2.1
The Integrative Modeling Platform
GaussianRestraint.h
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1 /**
2  * \file IMP/isd/GaussianRestraint.h
3  * \brief A lognormal restraint that uses the ISPA model to model NOE-derived
4  * distance fit.
5  *
6  * Copyright 2007-2014 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPISD_GAUSSIAN_RESTRAINT_H
11 #define IMPISD_GAUSSIAN_RESTRAINT_H
12 
13 #include <IMP/isd/isd_config.h>
14 #include <IMP/kernel/Particle.h>
15 #include <IMP/kernel/Restraint.h>
16 
17 IMPISD_BEGIN_NAMESPACE
18 
19 //! Normal probability distribution as a restraint
20 class IMPISDEXPORT GaussianRestraint : public kernel::Restraint {
21  private:
23  double x_;
25  double mu_;
27  double sigma_;
28  bool isx_, ismu_, issigma_; // true if it's a particle
29  double chi_;
30 
31  private:
32  void set_chi(double chi) { chi_ = chi; }
33  void check_particles();
34 
35  public:
36  //! Gaussian restraint
37  /** The restraint is a 3-particle restraint, linking together the mean,
38  * observed value and variance, which can all be either Nuisances or doubles.
39  * If F is the identity function, this is a gaussian (e.g. harmonic)
40  * restraint.
41  */
43  kernel::Particle *sigma);
47  GaussianRestraint(double x, double mu, kernel::Particle *sigma);
48  GaussianRestraint(kernel::Particle *x, double mu, double sigma);
49  GaussianRestraint(double x, kernel::Particle *mu, double sigma);
50 
51  /* call for probability */
52  double get_probability() const { return exp(-unprotected_evaluate(nullptr)); }
53 
54  double get_chi() const { return chi_; }
55 
56  virtual double unprotected_evaluate(IMP::kernel::DerivativeAccumulator *accum)
57  const IMP_OVERRIDE;
58  virtual IMP::kernel::ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
60 };
61 
62 IMPISD_END_NAMESPACE
63 
64 #endif /* IMPISD_GAUSSIAN_RESTRAINT_H */
Class for adding derivatives from restraints to the model.
A smart pointer to a reference counted object.
Definition: base/Pointer.h:87
Abstract base class for all restraints.
A restraint is a term in an IMP ScoringFunction.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Class to handle individual model particles.
Classes to handle individual model particles.
virtual ModelObjectsTemp do_get_inputs() const =0
Normal probability distribution as a restraint.