IMP  2.3.1
The Integrative Modeling Platform
WeightedDerivativesToRefined.h
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1 /**
2  * \file IMP/core/WeightedDerivativesToRefined.h
3  * \brief Copies derivatives from coarse grained particle
4  * to its refined set of particles using weights
5  * indicated by a weight key.
6  *
7  * Copyright 2007-2014 IMP Inventors. All rights reserved.
8  */
9 
10 #ifndef IMPCORE_WEIGHTED_DERIVATIVES_TO_REFINED_H
11 #define IMPCORE_WEIGHTED_DERIVATIVES_TO_REFINED_H
12 
13 #include <IMP/core/core_config.h>
14 
15 #include "XYZ.h"
16 #include <IMP/Refiner.h>
17 #include <IMP/singleton_macros.h>
18 #include <IMP/base/Pointer.h>
20 
21 IMPCORE_BEGIN_NAMESPACE
22 
23 //! Copy the derivatives from a coarse particle to its refined particles
24 /** \see DerivatvesFromRefined
25  \see DerivatvesToRefined
26  \see Centroid
27  \see atom::CenterOfMass
28  */
29 class IMPCOREEXPORT WeightedDerivativesToRefined :
30 public SingletonDerivativeModifier {
32  FloatKey w_; // weights key
33  FloatKeys keys_;
34 
35  public:
36  //! Constructs a weighted derivatives-to-refined modifier that copies
37  //! derivatives from the coarse particle to its refinement
38  /**
39  Constructs a weighted derivatives-to-refined modifier that copies
40  derivatives from the coarse particle to its refinement. The modifier
41  copy the derivatives of keys to the particles returned by r, using weights w,
42  divided by weight of pi.
43 
44  @param r a refiner to get fine particles for particle
45  @param w the key for the weight given to derivatives of the fine
46  particle (to be divided by the weight of the coarse
47  particle). If w equals FloatKey(), then a default weight
48  of [1.0 / N] is used, for N equals the number of particles
49  returned by r.
50  @param keys the keys whose derivatives are to be copied.
51  */
53  FloatKey w = FloatKey(),
54  FloatKeys keys = XYZ::get_xyz_keys());
55 
56  //! Copies weighted derivatives to fine particles
57  /**
58  Copy ks to the particles returned by the refiner r, using weights w,
59  divided by weight of pi, all as indicated in the constructor
60 
61  @param m the model
62  @param pi the coarse grained particle
63  */
64  virtual void apply_index(kernel::Model *m, kernel::ParticleIndex pi) const
66 
67  virtual kernel::ModelObjectsTemp do_get_inputs(
69 
70  virtual kernel::ModelObjectsTemp do_get_outputs(
72 
74 
76 };
77 
78 IMPCORE_END_NAMESPACE
79 
80 #endif /* IMPCORE_WEIGHTED_DERIVATIVES_TO_REFINED_H */
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:147
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Import IMP/kernel/singleton_macros.h in the namespace.
Simple XYZ decorator.
Import IMP/kernel/Refiner.h in the namespace.
Import IMP/kernel/SingletonDerivativeModifier.h in the namespace.
A nullptr-initialized pointer to an IMP Object.
Copy the derivatives from a coarse particle to its refined particles.
#define IMP_SINGLETON_MODIFIER_METHODS(Name)
Abstract class to implement hierarchical methods.
Key< 0, true > FloatKey
The type used to identify float attributes in the Particles.
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:73