IMP  2.2.1
The Integrative Modeling Platform
ExamplePairScore.h
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1 /**
2  * \file IMP/example/ExamplePairScore.h
3  * \brief A Score on the distance between a pair of particles.
4  *
5  * Copyright 2007-2014 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPEXAMPLE_EXAMPLE_PAIR_SCORE_H
9 #define IMPEXAMPLE_EXAMPLE_PAIR_SCORE_H
10 
11 #include <IMP/example/example_config.h>
12 #include <IMP/core/XYZ.h>
13 #include <IMP/PairScore.h>
14 #include <IMP/pair_macros.h>
15 #include <IMP/UnaryFunction.h>
16 #include <IMP/base/Pointer.h>
17 
18 IMPEXAMPLE_BEGIN_NAMESPACE
19 
20 //! Apply a harmonic to the distance between two particles.
21 /** The source code is as follows:
22  \include ExamplePairScore.h
23  \include ExamplePairScore.cpp
24 */
25 class IMPEXAMPLEEXPORT ExamplePairScore : public PairScore {
26  double x0_, k_;
27 
28  public:
29  ExamplePairScore(double x0, double k);
30  virtual double evaluate_index(kernel::Model *m,
32  DerivativeAccumulator *da) const IMP_OVERRIDE;
34  kernel::Model *m, const kernel::ParticleIndexes &pis) const IMP_OVERRIDE;
37  ;
38 };
39 
41 
42 IMPEXAMPLE_END_NAMESPACE
43 
44 #endif /* IMPEXAMPLE_EXAMPLE_PAIR_SCORE_H */
Class for adding derivatives from restraints to the model.
Import IMP/kernel/pair_macros.h in the namespace.
A nullptr-initialized pointer to an IMP Object.
Import IMP/kernel/UnaryFunction.h in the namespace.
#define IMP_PAIR_SCORE_METHODS(Name)
virtual double evaluate_index(kernel::Model *m, const kernel::ParticleIndexPair &vt, DerivativeAccumulator *da) const
Compute the score and the derivative if needed.
Simple xyz decorator.
A class to store an fixed array of same-typed values.
Definition: base/Array.h:33
Abstract score function.
virtual ModelObjectsTemp do_get_inputs(kernel::Model *m, const ParticleIndexes &pis) const
Import IMP/kernel/PairScore.h in the namespace.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing sets of objects.
Apply a harmonic to the distance between two particles.
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:72