ComputeAtomReference

class narupatools.lammps.computes.ComputeAtomReference(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, datatype: Literal[lammps.LAMMPS_DOUBLE, lammps.LAMMPS_INT], count: int)

Reference to a per-atom compute, which can be used with extract_compute or gather.

Inheritance

Methods

__init__	Initialize self.
extract	Extract the value of the compute.
gather	Gather this compute across all processors and order by Atom ID.

__init__(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, datatype: Literal[lammps.LAMMPS_DOUBLE, lammps.LAMMPS_INT], count: int)

Initialize self. See help(type(self)) for accurate signature.

extract() → _TReturnType

Extract the value of the compute.

gather() → _TReturnType

Gather this compute across all processors and order by Atom ID.