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DihedralSingletonScore.h
Go to the documentation of this file.
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/**
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* \file IMP/atom/DihedralSingletonScore.h
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* \brief A score on a dihedral angle.
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*
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* Copyright 2007-2013 IMP Inventors. All rights reserved.
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*/
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#ifndef IMPATOM_DIHEDRAL_SINGLETON_SCORE_H
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#define IMPATOM_DIHEDRAL_SINGLETON_SCORE_H
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#include <IMP/atom/atom_config.h>
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#include <
IMP/SingletonScore.h
>
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#include <
IMP/singleton_macros.h
>
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IMPATOM_BEGIN_NAMESPACE
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//! Score the dihedral angle.
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/** This scores the dihedral using information stored in its Dihedral
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decorator. The form of the score is \f[
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\frac{1}{2} s|s| (1.0 + \cos(\chi m - \chi_i))
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\f] where \f$s\f$ is the stiffness, \f$m\f$ the multiplicity, \f$\chi_i\f$
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the ideal value of the dihedral, and \f$\chi\f$ the actual value.
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\note This score matches the CHARMM definition, but may not match
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other forcefields. The stiffness can be negative, which corresponds
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to CHARMM forcefield entries with negative force constants.
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\see CHARMMParameters::create_dihedrals(), Dihedral.
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*/
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class
IMPATOMEXPORT
DihedralSingletonScore
:
public
SingletonScore
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{
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public
:
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DihedralSingletonScore
();
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IMP_SINGLETON_SCORE
(
DihedralSingletonScore
);
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};
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IMP_OBJECTS
(
DihedralSingletonScore
,
DihedralSingletonScores
);
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IMPATOM_END_NAMESPACE
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#endif
/* IMPATOM_DIHEDRAL_SINGLETON_SCORE_H */