"""This module contains the CreateBox class for LAMMPS create_box commands."""
from dataclasses import dataclass, field
from irradiapy.lammps.commands.command import Command
[docs]
@dataclass(kw_only=True)
class CreateBox(Command):
"""Class representing a LAMMPS create_box command.
Reference
---------
https://docs.lammps.org/create_box.html
"""
n: str
region_id: str
args: list[str] = field(default_factory=list)
kw_vals: dict[str, str] = field(default_factory=dict)
def __post_init__(self) -> None:
self.n = str(self.n)
self.region_id = str(self.region_id)
self.args = [str(arg) for arg in self.args]
self.kw_vals = {str(key): str(value) for key, value in self.kw_vals.items()}
[docs]
def command(self) -> str:
"""Generate the LAMMPS command."""
kw_vals_str = (
" " + " ".join(f"{key} {value}" for key, value in self.kw_vals.items())
if self.kw_vals
else ""
)
if self.region_id == "NULL":
args_str = " " + " ".join(self.args) if self.args else ""
return f"create_box {self.n} {self.region_id}{args_str}{kw_vals_str}"
else:
return f"create_box {self.n} {self.region_id}{kw_vals_str}"