cgexplore.terms.MartiniTorsionRange¶

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

Bases: object

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

Methods

yield_torsions

Find torsions matching target.

Attributes

`search_string`
`search_estring`
`measured_atom_ids`
`phi0s`
`torsion_ks`
`torsion_ns`
`funct`

Parameters:

search_string (tuple[str])
search_estring (tuple[str])
measured_atom_ids (tuple[int, int, int, int])
phi0s (tuple[Quantity])
torsion_ks (tuple[Quantity])
torsion_ns (tuple[int])
funct (int)

yield_torsions()[source]¶

Find torsions matching target.

Return type:: Iterable[TargetMartiniTorsion]

funct: int¶

measured_atom_ids: tuple[int, int, int, int]¶

phi0s: tuple[Quantity]¶

search_estring: tuple[str]¶

search_string: tuple[str]¶

torsion_ks: tuple[Quantity]¶

torsion_ns: tuple[int]¶