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IMP Reference Guide  2.20.0
The Integrative Modeling Platform
score_functor/Harmonic.h
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1 /**
2  * \file IMP/score_functor/Harmonic.h
3  * \brief A harmonic score on the directed distance between a pair of particles,
4  * centered at 0.
5  *
6  * Copyright 2007-2022 IMP Inventors. All rights reserved.
7  */
8 
9 #ifndef IMPSCORE_FUNCTOR_HARMONIC_H
10 #define IMPSCORE_FUNCTOR_HARMONIC_H
11 
12 #include <IMP/score_functor/score_functor_config.h>
13 #include "Score.h"
14 #include <IMP/algebra/utility.h>
15 #include <cereal/access.hpp>
16 
17 IMPSCOREFUNCTOR_BEGIN_NAMESPACE
18 
19 /** A harmonic score on the directed distance between a pair of particles,
20  centered at 0.
21 */
22 class Harmonic : public Score {
23  double k_;
24 
25  friend class cereal::access;
26  template<class Archive> void serialize(Archive &ar) {
27  ar(k_);
28  }
29  public:
30  Harmonic(double k) : k_(k) {}
31  Harmonic() {}
32  template <unsigned int D>
33  double get_score(Model *,
35  double distance) const {
36  return .5 * k_ * algebra::get_squared(distance);
37  }
38  template <unsigned int D>
39  DerivativePair get_score_and_derivative(
40  Model *m, const Array<D, ParticleIndex> &p,
41  double distance) const {
42  return DerivativePair(get_score(m, p, distance), k_ * (distance));
43  }
44  double get_k() { return k_; }
45  void set_k(double k) { k_ = k; }
46 };
47 
48 IMPSCOREFUNCTOR_END_NAMESPACE
49 
50 #endif /* IMPSCORE_FUNCTOR_HARMONIC_H */
A class to store a fixed array of same-typed values.
Definition: Array.h:35
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:86
Functions to deal with very common math operations.
A Score on the distance between a pair of particles.
std::pair< double, double > DerivativePair
A pair representing a function value with its first derivative.
Definition: types.h:22
A functor for computing a distance based score for D particles.
Definition: Score.h:20