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IMP Reference Guide  2.19.0
The Integrative Modeling Platform
GaussianProcessInterpolationRestraint.h
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1 /**
2  * \file IMP/isd/GaussianProcessInterpolationRestraint.h
3  * \brief Restraint and ScoreState for GaussianProcessInterpolation
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPISD_GAUSSIAN_PROCESS_INTERPOLATION_RESTRAINT_H
9 #define IMPISD_GAUSSIAN_PROCESS_INTERPOLATION_RESTRAINT_H
10 
11 #include <IMP/isd/isd_config.h>
12 #include <IMP/macros.h>
13 #include <boost/scoped_ptr.hpp>
14 #include <IMP/Restraint.h>
17 #include <IMP/Pointer.h>
18 #include <Eigen/Dense>
19 
20 #include <IMP/ScoreState.h>
21 
22 IMPISD_BEGIN_NAMESPACE
23 
24 class GaussianProcessInterpolationScoreState;
25 
26 //! gaussian process restraint
27 /* the restraint is a multivariate normal distribution on the vector of
28 * observations with mean and standard deviation given by the posterior of the
29 * gaussian process.
30 */
32  : public Restraint {
33  private:
34  // checks and makes necessary updates
35  void update_mean_and_covariance();
39  // number of observation points
40  unsigned M_;
41 
42  void create_score_state();
43 
44  public:
45  /** This is a restraint on other restraints. It first constructs the
46  necessary vectors from GaussianProcessInterpolation, then creates a
47  multivariate normal distribution around it. Upon evaluation, it
48  checks if parameters have changed, reconstructs the matrix if
49  necessary, changes the DA weight and passes it to the functions. */
52 
53  /** To call this, you need to update the scorestate before.
54  calling model.evaluate(False) is enough. */
55  double get_probability() const { return mvn_->density(); }
56 
57  //! Use conjugate gradients when possible (default false)
58  void set_use_cg(bool use, double tol) { mvn_->set_use_cg(use, tol); }
59 
60  //! Get minus log normalization and minus exponent separately
61  double get_minus_log_normalization() const;
62  double get_minus_exponent() const;
63 
64  //! Get hessian of the minus log likelihood
65  Eigen::MatrixXd get_hessian() const;
66 
67  //! Get log determinant of hessian
68  double get_logdet_hessian() const;
69 
70  //! call this one from Python
71  FloatsList get_hessian(bool unused) const;
72 
73  public:
75  override;
76  IMP::ModelObjectsTemp do_get_inputs() const override;
78 
79  // to allow the scorestate to get the restraint's objects
80  friend class GaussianProcessInterpolationScoreState;
81 };
82 
83 #if !defined(IMP_DOXYGEN) && !defined(SWIG)
84 class IMPISDEXPORT GaussianProcessInterpolationScoreState : public ScoreState {
85  private:
87 
88  private:
89  GaussianProcessInterpolationScoreState(
91  : ScoreState(gpir->get_model(),
92  "GaussianProcessInterpolationScoreState%1%"),
93  gpir_(gpir) {}
94 
95  public:
96  // only the GPIR can create this and add it to the model
97  friend class GaussianProcessInterpolationRestraint;
98  virtual void do_before_evaluate() override;
99  virtual void do_after_evaluate(DerivativeAccumulator *da) override;
100  virtual ModelObjectsTemp do_get_inputs() const override;
101  virtual ModelObjectsTemp do_get_outputs() const override;
102  IMP_OBJECT_METHODS(GaussianProcessInterpolationScoreState);
103 };
104 #endif
105 
106 IMPISD_END_NAMESPACE
107 
108 #endif /* IMPISD_GAUSSIAN_PROCESS_INTERPOLATION_RESTRAINT_H */
Normal distribution of Function.
virtual void do_before_evaluate()=0
Update the state given the current state of the model.
Smart pointer to Object-derived classes that does not refcount.
Definition: WeakPointer.h:77
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
virtual double unprotected_evaluate(DerivativeAccumulator *da) const
Return the unweighted score for the restraint.
void set_use_cg(bool use, double tol)
Use conjugate gradients when possible (default false)
Various general useful macros for IMP.
virtual void do_after_evaluate(DerivativeAccumulator *accpt)=0
Do any necessary updates after the model score is calculated.
Normal distribution of Function.
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:86
ScoreStates maintain invariants in the Model.
Definition: ScoreState.h:56
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:143
Shared score state.
virtual ModelObjectsTemp do_get_outputs() const =0
A nullptr-initialized pointer to an IMP Object.
Abstract base class for all restraints.
virtual ModelObjectsTemp do_get_inputs() const =0
Class for adding derivatives from restraints to the model.
A restraint is a term in an IMP ScoringFunction.
Definition: Restraint.h:56