IMP  2.0.0
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 2007-2013 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_macros.h>
17 #include <IMP/isd/ISDRestraint.h>
18 #include <IMP/PairContainer.h>
19 #include <IMP/isd/Scale.h>
20 
21 IMPISD_BEGIN_NAMESPACE
22 
23 //! Ambiguous NOE distance restraint between a number of pairs of particles.
24 class IMPISDEXPORT AmbiguousNOERestraint : public ISDRestraint
25 {
26  Pointer<PairContainer> pc_;
27  Pointer<Particle> sigma_;
28  Pointer<Particle> gamma_;
29  double Vexp_;
30  double chi_;
31  void set_chi(double chi) { chi_ = chi; }
32 public:
33  //! Create the restraint.
34  /** Restraints should store the particles they are to act on,
35  preferably in a Singleton or PairContainer as appropriate.
36  */
37  AmbiguousNOERestraint(PairContainer *pc, Particle *sigma, Particle *gamma,
38  double Iexp);
39 
40  /* call for probability */
41  double get_probability() const
42  {
43  return exp(-unprotected_evaluate(nullptr));
44  }
45 
46  double get_chi() const
47  {return chi_; }
48 
49 
50  /** This macro declares the basic needed methods: evaluate and show
51  */
52  IMP_RESTRAINT_2(AmbiguousNOERestraint);
53 
54 };
55 
56 IMPISD_END_NAMESPACE
57 
58 #endif /* IMPISD_AMBIGUOUS_NOE_RESTRAINT_H */