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