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IMP Reference Guide  2.15.0
The Integrative Modeling Platform
version 2.15.0
KinkPairScore.h
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1 /**
2  * \file IMP/spb/KinkPairScore.h
3  * \brief A Score on the crossing angle between two rigid bodies
4  *
5  * Copyright 2007-2021 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPSPB_KINK_PAIR_SCORE_H
9 #define IMPSPB_KINK_PAIR_SCORE_H
10 
11 #include <IMP/spb/spb_config.h>
12 
13 #include <IMP/Pointer.h>
14 #include <IMP/PairScore.h>
15 #include <IMP/UnaryFunction.h>
16 #include <IMP/pair_macros.h>
17 
18 IMPSPB_BEGIN_NAMESPACE
19 
20 //! Score on the crossing angles between two helices
21 class IMPSPBEXPORT KinkPairScore : public PairScore {
22  IMP::PointerMember<UnaryFunction> f_;
23 
24  public:
25  KinkPairScore(UnaryFunction *f);
26 
27  virtual double evaluate_index(IMP::Model *m, const IMP::ParticleIndexPair &p,
28  DerivativeAccumulator *da) const IMP_OVERRIDE;
29 
30  virtual IMP::ModelObjectsTemp do_get_inputs(
31  IMP::Model *m, const IMP::ParticleIndexes &pis) const IMP_OVERRIDE;
32 
33  // void show(std::ostream &out) const ;
34 
35  IMP_PAIR_SCORE_METHODS(KinkPairScore);
36  IMP_OBJECT_METHODS(KinkPairScore);
37  IMP_SHOWABLE(KinkPairScore);
38 };
39 
40 IMP_OBJECTS(KinkPairScore, KinkPairScores);
41 
42 IMPSPB_END_NAMESPACE
43 
44 #endif /* IMPSPB_KINK_PAIR_SCORE_H */
IMP::PairScore
Abstract class for scoring object(s) of type ParticleIndexPair.
Definition: PairScore.h:37
pair_macros.h
Macros for various classes.
IMP_PAIR_SCORE_METHODS
#define IMP_PAIR_SCORE_METHODS(Name)
Definition: pair_macros.h:25
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
UnaryFunction.h
Single variable function.
IMP_SHOWABLE
#define IMP_SHOWABLE(Name)
Definition: showable_macros.h:41
IMP::spb::KinkPairScore
Score on the crossing angles between two helices.
Definition: KinkPairScore.h:21
IMP::Vector
A more IMP-like version of the std::vector.
Definition: Vector.h:40
IMP::Model
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
PairScore.h
Define PairScore.
IMP::PointerMember
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:146
IMP::ParticleInputs::do_get_inputs
virtual ModelObjectsTemp do_get_inputs(Model *m, const ParticleIndexes &pis) const =0
Overload this method to specify the inputs.
IMP_OBJECTS
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
Definition: object_macros.h:44
Pointer.h
A nullptr-initialized pointer to an IMP Object.
IMP::UnaryFunction
Abstract single variable functor class for score functions.
Definition: UnaryFunction.h:25
IMP::PairScore::evaluate_index
virtual double evaluate_index(Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const =0
Compute the score and the derivative if needed.
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition: compiler_macros.h:78
IMP::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition: DerivativeAccumulator.h:24