from pydantic import BaseModel, Field from diceplayer.shared.utils.dataclass_protocol import Dataclass from dataclasses import dataclass, fields from typing import List, Literal class DiceConfig(BaseModel): """ Data Transfer Object for the Dice configuration. """ ljname: str = Field(..., description="Name of the Lennard-Jones potential file") outname: str = Field(..., description="Name of the output file for the simulation results") dens: float = Field(..., description="Density of the system") nmol: List[int] = Field(..., description="List of the number of molecules for each component") nstep: List[int] = Field(..., description="List of the number of steps for each component", min_length=2, max_length=3) upbuf: int = Field(360, description="Buffer size for the potential energy calculations") combrule: Literal["+", "*"] = Field("*", description="Combination rule for the Lennard-Jones potential") isave: int = Field(1000, description="Frequency of saving the simulation results") press: float = Field(1.0, description="Pressure of the system") temp: float = Field(300.0, description="Temperature of the system") progname: str = Field("dice", description="Name of the program to run the simulation") randominit: str = Field("first", description="Method for initializing the random number generator") seed: int | None = Field(None, description="Seed for the random number generator")