IMP::atom::DihedralSingletonScore Class Reference

Detailed Description

Score the dihedral angle.

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

$\frac{1}{2} s|s| (1.0 + \cos(\chi m - \chi_i))$

where $s$ is the stiffness, $m$ the multiplicity, $\chi_i$ the ideal value of the dihedral, and $\chi$ 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.

Inheritance diagram for IMP::atom::DihedralSingletonScore:


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 (DihedralSingletonScore)

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