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IMP Reference Guide  develop.d247202c1c,2019/10/23
The Integrative Modeling Platform
MultipleBinormalRestraint.h
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1 /**
2  * \file IMP/core/MultipleBinormalRestraint.h
3  * \brief Modeller-style multiple binormal (phi/psi) restraint.
4  *
5  * Copyright 2007-2019 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPCORE_MULTIPLE_BINORMAL_RESTRAINT_H
10 #define IMPCORE_MULTIPLE_BINORMAL_RESTRAINT_H
11 
12 #include <IMP/core/core_config.h>
13 
14 #include <IMP/Restraint.h>
15 #include <IMP/Particle.h>
16 
17 IMPCORE_BEGIN_NAMESPACE
18 
19 class BinormalTerm;
20 
21 //! Modeller-style multiple binormal (phi/psi) restraint.
22 /** This implements a multiple binormal restraint on the two dihedral angles
23  between the two quads of Particles passed to the restraint, by
24  implementing
25  equation A.77 in the
26  \external{https://salilab.org/modeller/9.16/manual/node491.html,
27  Modeller manual}.
28  The two angles are typically the phi and psi dihedrals of a residue.
29  */
30 class IMPCOREEXPORT MultipleBinormalRestraint : public Restraint {
31  std::vector<BinormalTerm> terms_;
32  ParticleIndexQuad q1_, q2_;
33 
34  public:
35  //! Create the multiple binormal restraint.
36  /** After creating the restraint, call add_term one or more times to add
37  BinormalTerms to the restraint.
38  \param[in] m Model.
39  \param[in] q1 First quad of particles.
40  \param[in] q2 Second quad of particles.
41  */
43  const ParticleIndexQuad &q2);
44 
45  //! Add a single BinormalTerm to the restraint.
46  void add_term(const BinormalTerm &term) { terms_.push_back(term); }
47 
48  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum)
49  const IMP_OVERRIDE;
52 };
53 
54 //! A single binormal term in a MultipleBinormalRestraint.
55 class BinormalTerm {
56  double correlation_, weight_;
57  std::pair<double, double> means_, stdevs_;
58 
59  double evaluate(const double dihedral[2], double &sin1, double &sin2,
60  double &cos1, double &cos2, double &rho) const;
61 
62  public:
63  BinormalTerm()
64  : correlation_(-1), weight_(-1), means_(-1, -1), stdevs_(-1, -1) {}
65  friend class MultipleBinormalRestraint;
66 
67  void set_correlation(double correlation) { correlation_ = correlation; }
68  void set_weight(double weight) { weight_ = weight; }
69  void set_means(FloatPair means) { means_ = means; }
70  void set_standard_deviations(FloatPair stdevs) { stdevs_ = stdevs; }
71  IMP_SHOWABLE_INLINE(BinormalTerm, {
72  out << "correlation: " << correlation_ << "; weight: " << weight_
73  << "; means: " << means_.first << ", " << means_.second
74  << "; standard deviations: " << stdevs_.first << ", " << stdevs_.second;
75  });
76 };
78 
79 IMPCORE_END_NAMESPACE
80 
81 #endif /* IMPCORE_MULTIPLE_BINORMAL_RESTRAINT_H */
#define IMP_SHOWABLE_INLINE(Name, how_to_show)
Declare the methods needed by an object that can be printed.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
std::pair< double, double > FloatPair
A generic pair of floats.
Definition: types.h:27
void add_term(const BinormalTerm &term)
Add a single BinormalTerm to the restraint.
A single binormal term in a MultipleBinormalRestraint.
A more IMP-like version of the std::vector.
Definition: Vector.h:39
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
#define IMP_VALUES(Name, PluralName)
Define the type for storing sets of values.
Definition: value_macros.h:23
Modeller-style multiple binormal (phi/psi) restraint.
Classes to handle individual model particles. (Note that implementation of inline functions is in int...
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