IMP::atom::ImproperSingletonScore Class Reference

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Detailed Description

Score the improper dihedral based on a UnaryFunction,.

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.

Inheritance diagram for IMP::atom::ImproperSingletonScore:

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Public Member Functions
ContainersTemp	get_input_containers (Particle *) const
ParticlesTemp	get_input_particles (Particle *) const
ParticlesList	get_interacting_particles (Particle *) const
bool	get_is_changed (Particle *p) const
	IMP_SINGLETON_SCORE_BASE (ImproperSingletonScore)
	ImproperSingletonScore (UnaryFunction *f)
	Use f to penalize deviations in angle.

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

• ImproperSingletonScore.h
• atom/__init__.py