protex.update.KeepHUpdate

class protex.update.KeepHUpdate(ionic_liquid: ProtexSystem, all_forces: bool = False, to_adapt: list[tuple[str, int, frozenset[str]]] | None = None, include_equivalent_atom: bool = False, reorient: bool = False, K: int = 300)

Bases: Update

KeepHUpdate performs updates but uses the original H position keep the position of the original H when switching from dummy to real H.

Methods

dump	Pickle an Update instance.
load	Load a picklesUpdate instance.

dump(fname: str) → None

Pickle an Update instance.

Parameters:

fname (str) – The file name

static load(fname, protex_system: ProtexSystem) → KeepHUpdate

Load a picklesUpdate instance.

Parameters:

• fname (str) – The file name

• protex_system (ProtexSystem) – An instance of ProtexSystem, used to create the Update instance

Returns:

An update instance

Return type:

Update