ComputeGlobalReference

class narupatools.lammps.computes.ComputeGlobalReference(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, dimension: narupatools.lammps._constants.VariableDimension)

Reference to a previously defined LAMMPS global compute.

Inheritance

Methods

__init__	Initialize self.
create	Create a compute in the given LAMMPS instance, and return a reference.
extract	Extract the value of the compute.

__init__(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, dimension: narupatools.lammps._constants.VariableDimension)

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

classmethod create(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, dimension: Literal[<VariableDimension.SCALAR: 0>]) → narupatools.lammps.computes.ComputeGlobalReference[float]

classmethod create(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, dimension: Literal[<VariableDimension.VECTOR1D: 1>, <VariableDimension.ARRAY2D: 2>]) → narupatools.lammps.computes.ComputeGlobalReference[numpy.ndarray[Any, numpy.dtype[numpy.float64]]]

classmethod create(lammps: narupatools.lammps._wrapper.LAMMPSWrapper, *, compute_id: str, dimension: narupatools.lammps._constants.VariableDimension) → narupatools.lammps.computes.ComputeGlobalReference

Create a compute in the given LAMMPS instance, and return a reference.

Parameters

• lammps – LAMMPS instance to use.

• compute_id – The ID to use for this compute.

• dimension – The dimension of the data the compute returns.

Returns

A reference to the defined compute, that can be used to extract the value at any time.

extract() → _TReturnType

Extract the value of the compute.