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