cgexplore.terms.TargetTorsion¶

class cgexplore.terms.TargetTorsion(search_string, search_estring, measured_atom_ids, phi0, torsion_k, torsion_n, funct=0)[source]¶

Defines a target term to search for in a molecule.

Parameters:

search_string (Sequence[str]) – The string of bonded beads to use to find this torsion. This is used by the forcefield to find the term.
search_estring (Sequence[str]) – The element names of the bonded beads, which should match the search string. This is only used for conveniance in some reporting.
measured_atom_ids (tuple[int, int, int, int]) – Which of the searched atoms are set to have the torsion assigned to them. Must only be four beads. Ordering matches OpenMM definition.
phi0 (Quantity) – Phase offset to apply to torsion force.
torsion_k (Quantity) – k quantity to apply to torsion force.
torsion_n (int) – n integer to apply to torsion force.
funct (int) – For some forcefields (e.g., Martini), this term can change the force function.

Methods

`human_readable`	Return human-readable definition of this target term.
`vector`	Return vector defining this target term.
`vector_key`	Return key for vector defining this target term.

Attributes

human_readable()[source]¶

Return human-readable definition of this target term.

Return vector defining this target term.

vector_key()[source]¶

Return key for vector defining this target term.