"""This module contains the Compute class for LAMMPS compute commands."""
from dataclasses import dataclass, field
from irradiapy.lammps.commands.command import Command
from irradiapy.lammps.commands.uncompute import Uncompute
[docs]
@dataclass(kw_only=True)
class Compute(Command):
"""Class representing a LAMMPS compute command.
Reference
---------
https://docs.lammps.org/compute.html
"""
id: str
group_id: str
style: str
args: list[str] = field(default_factory=list)
def __post_init__(self) -> None:
self.id = str(self.id)
self.group_id = str(self.group_id)
self.style = str(self.style)
self.args = [str(arg) for arg in self.args]
[docs]
def command(self) -> str:
"""Generate the LAMMPS command."""
args_str = " " + " ".join(self.args) if self.args else ""
return f"compute {self.id} {self.group_id} {self.style}{args_str}"
[docs]
def delete(self) -> str:
"""Returns the corresponding Uncompute instance."""
return Uncompute(compute_id=self.id)