IMP  2.0.0
The Integrative Modeling Platform
DihedralSingletonScore.h
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1 /**
2  * \file IMP/atom/DihedralSingletonScore.h
3  * \brief A score on a dihedral angle.
4  *
5  * Copyright 2007-2013 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPATOM_DIHEDRAL_SINGLETON_SCORE_H
9 #define IMPATOM_DIHEDRAL_SINGLETON_SCORE_H
10 
11 #include <IMP/atom/atom_config.h>
12 #include <IMP/SingletonScore.h>
13 #include <IMP/singleton_macros.h>
14 
15 IMPATOM_BEGIN_NAMESPACE
16 
17 //! Score the dihedral angle.
18 /** This scores the dihedral using information stored in its Dihedral
19  decorator. The form of the score is \f[
20  \frac{1}{2} s|s| (1.0 + \cos(\chi m - \chi_i))
21  \f] where \f$s\f$ is the stiffness, \f$m\f$ the multiplicity, \f$\chi_i\f$
22  the ideal value of the dihedral, and \f$\chi\f$ the actual value.
23 
24  \note This score matches the CHARMM definition, but may not match
25  other forcefields. The stiffness can be negative, which corresponds
26  to CHARMM forcefield entries with negative force constants.
27 
28  \see CHARMMParameters::create_dihedrals(), Dihedral.
29  */
30 class IMPATOMEXPORT DihedralSingletonScore : public SingletonScore
31 {
32 public:
35 };
36 
38 
39 IMPATOM_END_NAMESPACE
40 
41 #endif /* IMPATOM_DIHEDRAL_SINGLETON_SCORE_H */