cgexplore.terms.TargetTorsionRange

class cgexplore.terms.TargetTorsionRange(search_string, search_estring, measured_atom_ids, phi0s, torsion_ks, torsion_ns)[source]

Bases: object

Defines a target term and ranges in parameters to search for.

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.

  • phi0s (Sequence[Quantity]) – Range of phase offsets to apply to torsion forces in library.

  • torsion_ks (Sequence[Quantity]) – Range of k quantitys to apply to torsion forces in library.

  • torsion_ns (Sequence[int]) – Range of n integers to apply to torsion forces in library.

Methods

yield_torsions

Find interactions matching target.

Attributes

search_string

search_estring

measured_atom_ids

phi0s

torsion_ks

torsion_ns

yield_torsions()[source]

Find interactions matching target.

Return type:

Iterable[TargetTorsion]

measured_atom_ids: tuple[int, int, int, int]
phi0s: Sequence[Quantity]
search_estring: Sequence[str]
search_string: Sequence[str]
torsion_ks: Sequence[Quantity]
torsion_ns: Sequence[int]