IMP  2.0.0
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/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
32 {
33  IMP::OwnerPointer<UnaryFunction> f_;
34 public:
35  //! Use f to penalize deviations in angle
38 };
39 
41 
42 IMPATOM_END_NAMESPACE
43 
44 #endif /* IMPATOM_IMPROPER_SINGLETON_SCORE_H */