IMP  2.1.1
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  public:
34  DerivativeAccumulator *da) const IMP_OVERRIDE;
36  kernel::Model *m, const kernel::ParticleIndexes &pis) const IMP_OVERRIDE;
39  ;
40 };
41 
43 
44 IMPATOM_END_NAMESPACE
45 
46 #endif /* IMPATOM_DIHEDRAL_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.
Import IMP/kernel/singleton_macros.h in the namespace.
virtual ModelObjectsTemp do_get_inputs(kernel::Model *m, const ParticleIndexes &pis) const
#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.