IMP  2.2.1
The Integrative Modeling Platform
SoftCylinderPairScore.h
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1 /**
2  * \file IMP/misc/SoftCylinderPairScore.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 IMPMISC_SOFT_CYLINDER_PAIR_SCORE_H
9 #define IMPMISC_SOFT_CYLINDER_PAIR_SCORE_H
10 
11 #include <IMP/misc/misc_config.h>
12 #include <IMP/PairScore.h>
13 #include <IMP/UnaryFunction.h>
14 #include <IMP/base/Pointer.h>
15 #include <IMP/pair_macros.h>
16 
17 IMPMISC_BEGIN_NAMESPACE
18 
19 //! Apply a function to the distance between the cylinders defined by two bonds.
20 /** The two endpoints of the bond must have the same radius and that is used
21  for the radius of the cylinder connecting them.
22 */
23 class IMPMISCEXPORT SoftCylinderPairScore : public PairScore {
24  double k_;
25 
26  public:
27  SoftCylinderPairScore(double k);
28  virtual double evaluate_index(kernel::Model *m,
30  DerivativeAccumulator *da) const IMP_OVERRIDE;
32  kernel::Model *m, const kernel::ParticleIndexes &pis) const IMP_OVERRIDE;
35  ;
36 };
37 
38 IMPMISC_END_NAMESPACE
39 
40 #endif /* IMPMISC_SOFT_CYLINDER_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.
A class to store an fixed array of same-typed values.
Definition: base/Array.h:33
Abstract score function.
Apply a function to the distance between the cylinders defined by two bonds.
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.
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:72