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IMP Reference Guide  2.19.0
The Integrative Modeling Platform
TransformedDistancePairScore.h
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1 /**
2  * \file IMP/core/TransformedDistancePairScore.h
3  * \brief A score on the distance between a pair of particles
4  * after transforming one.
5  *
6  * Copyright 2007-2022 IMP Inventors. All rights reserved.
7  */
8 
9 #ifndef IMPCORE_TRANSFORMED_DISTANCE_PAIR_SCORE_H
10 #define IMPCORE_TRANSFORMED_DISTANCE_PAIR_SCORE_H
11 
12 #include <IMP/core/core_config.h>
13 #include <IMP/generic.h>
14 #include <IMP/PairScore.h>
15 #include <IMP/UnaryFunction.h>
16 #include <IMP/Pointer.h>
17 #include <IMP/pair_macros.h>
18 
20 
21 IMPCORE_BEGIN_NAMESPACE
22 
23 /** \brief Apply a function to the distance between two particles
24  after transforming the second
25 
26  Apply a transform to the second particle and then apply the unary
27  function to the distance between the transformed particle and the
28  second. This can be used to implement symmetry restraints.
29  */
30 class IMPCOREEXPORT TransformedDistancePairScore : public PairScore {
34 
35  public:
37  const algebra::Transformation3D &transformation);
38 
39  /** Set the transformation object.*/
40  void set_transformation(const algebra::Transformation3D &rot);
41  virtual double evaluate_index(Model *m,
42  const ParticleIndexPair &p,
43  DerivativeAccumulator *da) const override;
45  Model *m, const ParticleIndexes &pis) const override;
48  ;
49 };
50 
51 IMPCORE_END_NAMESPACE
52 
53 #endif /* IMPCORE_TRANSFORMED_DISTANCE_PAIR_SCORE_H */
Abstract class for scoring object(s) of type ParticleIndexPair.
Definition: PairScore.h:44
Simple 3D transformation class.
Macros for various classes.
#define IMP_PAIR_SCORE_METHODS(Name)
Definition: pair_macros.h:25
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Single variable function.
Apply a function to the distance between two particles after transforming the second.
A more IMP-like version of the std::vector.
Definition: Vector.h:42
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:86
Define PairScore.
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:143
virtual ModelObjectsTemp do_get_inputs(Model *m, const ParticleIndexes &pis) const =0
Overload this method to specify the inputs.
Simple 3D transformation class.
3D rotation class.
Definition: Rotation3D.h:52
A nullptr-initialized pointer to an IMP Object.
Abstract single variable functor class for score functions.
Definition: UnaryFunction.h:27
virtual double evaluate_index(Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const =0
Compute the score and the derivative if needed.
Class for adding derivatives from restraints to the model.
Compile-time generic restraint and constraint support.