Score the improper dihedral based on a UnaryFunction,. More...

#include <IMP/atom/ImproperSingletonScore.h>

Inheritance diagram for IMP::atom::ImproperSingletonScore:

Public Member Functions
	ImproperSingletonScore (UnaryFunction *f)
	Use f to penalize deviations in angle.

virtual void	do_show (std::ostream &out) const

Public Member Functions inherited from IMP::kernel::SingletonScore
	SingletonScore (std::string name="SingletonScore %1%")

Restraints	create_current_decomposition (Model *m, ParticleIndex vt) const

virtual double	evaluate (Particle vt, DerivativeAccumulator da) const
	Compute the score and the derivative if needed.

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, unsigned int lower_bound, unsigned int upper_bound) 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, unsigned int lower_bound, unsigned int upper_bound) const

ContainersTemp	get_input_containers (Particle *p) const

ParticlesTemp	get_input_particles (Particle *p) const

ModelObjectsTemp	get_inputs (Model *m, const ParticleIndexes &pis) const

Public Member Functions inherited from IMP::base::Object
virtual void	clear_caches ()

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. More...

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)

Related Functions
(Note that these are not member functions.)
typedef IMP::base::Vector < IMP::base::WeakPointer < ImproperSingletonScore > >	ImproperSingletonScoresTemp

Related Functions inherited from IMP::kernel::SingletonScore
typedef IMP::base::Vector < IMP::base::WeakPointer < SingletonScore > >	SingletonScoresTemp

Related Functions inherited from IMP::base::Object
typedef IMP::base::Vector < IMP::base::WeakPointer < Object > >	ObjectsTemp

Additional Inherited Members
Public Types inherited from IMP::kernel::SingletonScore
typedef Particle *	Argument

typedef ParticleIndex	IndexArgument

typedef SingletonModifier	Modifier

typedef Particle *	PassArgument

typedef ParticleIndex	PassIndexArgument

Protected Member Functions inherited from IMP::kernel::SingletonScore
virtual Restraints	do_create_current_decomposition (Model *m, ParticleIndex vt) const

virtual ModelObjectsTemp	do_get_inputs (Model *m, const ParticleIndexes &pis) const =0

Detailed Description

This scores the improper dihedral using information stored in its Dihedral decorator. The score is based on the difference between the stored ideal improper angle and the actual angle and scaled by the stiffness. That is stiffness * (improper_angle-ideal_value). The difference is in radians between -pi and +pi; it is the shortest distance from one angle to the other.

Note: The multiplicity of the the Dihedral is not used.

See Also: CHARMMTopology::add_impropers(), Dihedral.

Definition at line 31 of file ImproperSingletonScore.h.

Friends And Related Function Documentation

typedef IMP::base::Vector<IMP::base::WeakPointer< ImproperSingletonScore > > ImproperSingletonScoresTemp

Definition at line 40 of file ImproperSingletonScore.h.

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

ImproperSingletonScore.h

Public Member Functions

Related Functions

Additional Inherited Members

Detailed Description

Friends And Related Function Documentation