IMP::atom::DihedralSingletonScore Class Reference

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Detailed Description

Score the dihedral angle.

This scores the dihedral using information stored in its Dihedral decorator. The form of the score is

where is the stiffness, the multiplicity, the ideal value of the dihedral, and the actual value.

Note:

This score matches the CHARMM definition, but may not match other forcefields. The stiffness can be negative, which corresponds to CHARMM forcefield entries with negative force constants.

See also:

CHARMMParameters::create_dihedrals(), Dihedral.

Examples: charmm forcefield verbose

Inheritance diagram for IMP::atom::DihedralSingletonScore:

List of all members.

Static Public Member Functions
static DihedralSingletonScore *	get_from (IMP::base::Object *o)

Additional Inherited Members
Public Types inherited from IMP::SingletonScore
typedef Particle *	Argument
typedef ParticleIndex	IndexArgument
Public Member Functions inherited from IMP::SingletonScore
	SingletonScore (std::string name="SingletonScore %1%")
Restraints	create_current_decomposition (Particle *vt) const
virtual double	evaluate (Particle *vt, DerivativeAccumulator *da) const =0
	Compute the score and the derivative if needed.
virtual double	evaluate (const ParticlesTemp &o, DerivativeAccumulator *da) const
virtual double	evaluate_if_good_index (Model *m, ParticleIndex vt, DerivativeAccumulator *da, double max) const
	Compute the score and the derivative if needed.
virtual double	evaluate_if_good_indexes (Model *m, const ParticleIndexes &o, DerivativeAccumulator *da, double max) const
virtual double	evaluate_index (Model *m, ParticleIndex vt, DerivativeAccumulator *da) const
	Compute the score and the derivative if needed.
virtual double	evaluate_indexes (Model *m, const ParticleIndexes &o, DerivativeAccumulator *da) const
virtual ContainersTemp	get_input_containers (Particle *p) const =0
virtual ParticlesTemp	get_input_particles (Particle *p) const =0
Public Member Functions inherited from IMP::base::Object
std::size_t	__hash__ () const
virtual std::string	get_type_name () const =0
	Return a string identifying the type of the object.
virtual IMP::base::VersionInfo	get_version_info () const =0
	Get information about the module and version of the object.
void	set_check_level (CheckLevel l)
void	set_log_level (LogLevel l)
	Set the logging level used in this object.
void	set_was_used (bool tf) const
void	show (std::ostream &out=std::cout) const
const std::string &	get_name () const
void	set_name (std::string name)

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The documentation for this class was generated from the following file:

• DihedralSingletonScore.h