IMP  2.4.0
The Integrative Modeling Platform
Score.h
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1 /**
2  * \file IMP/score_functor/Score.h
3  * \brief A Score on the distance between a pair of particles.
4  *
5  * Copyright 2007-2015 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPSCORE_FUNCTOR_SCORE_H
9 #define IMPSCORE_FUNCTOR_SCORE_H
10 
11 #include <IMP/score_functor/score_functor_config.h>
12 #include <IMP/base_types.h>
13 #include <IMP/particle_index.h>
15 #include <IMP/Particle.h>
16 #include <limits>
17 
18 IMPSCOREFUNCTOR_BEGIN_NAMESPACE
19 //! A functor for computing a distance based score for two particles.
20 struct Score {
21  // swig gets confused otherwise
22  Score() {}
23 #ifdef IMP_DOXYGEN
24  //! Return the score at the passed feature size (eg distance).
25  /** The involved particle indexes are passed along.
26 
27  \pre get_is_trivially_zero() or get_maximum_range() has been called
28  and get_is_trivially_zero() is false.
29  */
30  template <unsigned int D>
31  double get_score(kernel::Model *m,
33  double distance) const;
34  //! Return the score and derivative at the passed feature size (eg distance).
35  /** The derivative is for the feature decreasing.
36 
37  \pre get_is_trivially_zero() or get_maximum_range() has been called
38  and get_is_trivially_zero() is false.
39  */
40  template <unsigned int D>
41  DerivativePair get_score_and_derivative(
43  double distance) const;
44 #endif
45  /** Return true if the function can be easily determined to be zero at the
46  passed squared distance. The default implementation provided here
47  returns false.
48 
49  \note That it is squared distance, not distance.
50  */
51  template <unsigned int D>
54  double squared_distance) const {
55  IMP_UNUSED(m);
56  IMP_UNUSED(p);
57  IMP_UNUSED(squared_distance);
58  return false;
59  }
60  /** Return an upper bound on the distance at which the score can be
61  non-zero. The default implementation provided here returns infinity.*/
62  template <unsigned int D>
65  IMP_UNUSED(m);
66  IMP_UNUSED(p);
67  return std::numeric_limits<double>::infinity();
68  }
69  /** Return the set of particles read when particle p is part of the passed
70  tuples. The default implementation provided here just returns the list
71  containing p.*/
73  kernel::Model *m, const kernel::ParticleIndexes &pis) const {
74  return IMP::get_particles(m, pis);
75  }
76  void show(std::ostream &) const {}
77 };
78 
79 IMPSCOREFUNCTOR_END_NAMESPACE
80 
81 #endif /* IMPSCORE_FUNCTOR_SCORE_H */
Import IMP/kernel/base_types.h in the namespace.
Import IMP/kernel/particle_index.h in the namespace.
ParticlesTemp get_particles(kernel::Model *m, const ParticleIndexes &ps)
bool get_is_trivially_zero(kernel::Model *m, const base::Array< D, kernel::ParticleIndex > &p, double squared_distance) const
Definition: Score.h:52
kernel::ModelObjectsTemp get_inputs(kernel::Model *m, const kernel::ParticleIndexes &pis) const
Definition: Score.h:72
A class to store an fixed array of same-typed values.
Definition: Array.h:33
Various general useful macros for IMP.
#define IMP_UNUSED(variable)
std::pair< double, double > DerivativePair
A pair representing a function value with its first derivative.
Definition: types.h:23
Import IMP/kernel/Particle.h in the namespace.
double get_maximum_range(kernel::Model *m, const base::Array< D, kernel::ParticleIndex > &p) const
Definition: Score.h:63
void show(Hierarchy h, std::ostream &out=std::cout)
Print out a molecular hierarchy.
A functor for computing a distance based score for two particles.
Definition: Score.h:20
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:73