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IMP Reference Guide  develop.29b24c6ad6,2021/05/15
The Integrative Modeling Platform
BondSingletonScore.h
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1 /**
2  * \file IMP/atom/BondSingletonScore.h
3  * \brief A Score on the distance between a the two particles in a bond.
4  *
5  * Copyright 2007-2021 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPATOM_BOND_SINGLETON_SCORE_H
9 #define IMPATOM_BOND_SINGLETON_SCORE_H
10 
11 #include <IMP/atom/atom_config.h>
12 #include "bond_decorators.h"
13 #include <IMP/SingletonScore.h>
14 #include <IMP/UnaryFunction.h>
15 #include <IMP/Pointer.h>
16 
17 IMPATOM_BEGIN_NAMESPACE
18 
19 //! Score the bond based on a UnaryFunction,
20 /** The score is based on the difference between the stored length
21  and the actual length and scaled by the stiffness. That is
22  stiffness * (distance-bond_length)
23  \ingroup bond
24  \see Bond
25  \see Bonded
26  */
27 class IMPATOMEXPORT BondSingletonScore : public SingletonScore {
29 
30  public:
31  //! Use f to penalize deviations in length
33  UnaryFunction *get_unary_function() const { return f_; }
34  virtual double evaluate_index(Model *m, ParticleIndex p,
37  Model *m, const ParticleIndexes &pis) const IMP_OVERRIDE;
40 };
41 
43 
44 IMPATOM_END_NAMESPACE
45 
46 #endif /* IMPATOM_BOND_SINGLETON_SCORE_H */
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Single variable function.
A more IMP-like version of the std::vector.
Definition: Vector.h:40
Contains decorators for a bond.
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
Abstract class for scoring object(s) of type ParticleIndex.
#define IMP_SINGLETON_SCORE_METHODS(Name)
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:146
virtual ModelObjectsTemp do_get_inputs(Model *m, const ParticleIndexes &pis) const =0
Overload this method to specify the inputs.
Score the bond based on a UnaryFunction,.
Define SingletonScore.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
Definition: object_macros.h:44
A nullptr-initialized pointer to an IMP Object.
virtual double evaluate_index(Model *m, ParticleIndex vt, DerivativeAccumulator *da) const =0
Compute the score and the derivative if needed.
Abstract single variable functor class for score functions.
Definition: UnaryFunction.h:25
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Class for adding derivatives from restraints to the model.