IMP  2.1.0
The Integrative Modeling Platform
ImproperSingletonScore.h
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1 /**
2  * \file IMP/atom/ImproperSingletonScore.h
3  * \brief A score on the deviation of an improper angle from ideality.
4  *
5  * Copyright 2007-2013 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPATOM_IMPROPER_SINGLETON_SCORE_H
9 #define IMPATOM_IMPROPER_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/base/Pointer.h>
16 
17 IMPATOM_BEGIN_NAMESPACE
18 
19 //! Score the improper dihedral based on a UnaryFunction,
20 /** This scores the improper dihedral using information stored in its
21  Dihedral decorator. The score is based on the difference between the
22  stored ideal improper angle and the actual angle and scaled by the
23  stiffness. That is stiffness * (improper_angle-ideal_value). The
24  difference is in radians between -pi and +pi; it is the shortest
25  distance from one angle to the other.
26 
27  \note The multiplicity of the the Dihedral is not used.
28 
29  \see CHARMMTopology::add_impropers(), Dihedral.
30  */
31 class IMPATOMEXPORT ImproperSingletonScore : public SingletonScore {
33 
34  public:
35  //! Use f to penalize deviations in angle
38  DerivativeAccumulator *da) const IMP_OVERRIDE;
40  kernel::Model *m, const kernel::ParticleIndexes &pis) const IMP_OVERRIDE;
43  ;
44 };
45 
47 
48 IMPATOM_END_NAMESPACE
49 
50 #endif /* IMPATOM_IMPROPER_SINGLETON_SCORE_H */
virtual double evaluate_index(kernel::Model *m, ParticleIndex vt, DerivativeAccumulator *da) const
Compute the score and the derivative if needed.
Class for adding derivatives from restraints to the model.
A nullptr-initialized pointer to an IMP Object.
A smart pointer to a ref-counted Object that is a class memeber.
Definition: base/Pointer.h:146
Import IMP/kernel/UnaryFunction.h in the namespace.
Abstract single variable functor class for score functions.
Contains decorators for a bond.
virtual ModelObjectsTemp do_get_inputs(kernel::Model *m, const ParticleIndexes &pis) const
Score the improper dihedral based on a UnaryFunction,.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Import IMP/kernel/SingletonScore.h in the namespace.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing sets of objects.
Abstract score function.
#define IMP_SINGLETON_SCORE_METHODS(Name)
Class for storing model, its restraints, constraints, and particles.