55 lines
1.3 KiB
Python
55 lines
1.3 KiB
Python
from diceplayer.shared.utils.dataclass_protocol import Dataclass
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from dataclasses import dataclass
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from dacite import from_dict
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from typing import List
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@dataclass
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class DiceDTO(Dataclass):
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ljname: str
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outname: str
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ncores: int
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dens: float
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nmol: List[int]
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nstep: List[int]
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upbuf = 360
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combrule = "*"
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isave: int = 1000
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press: float = 1.0
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temp: float = 300.0
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randominit: str = 'first'
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def __post_init__(self):
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if self.ljname is None:
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raise ValueError(
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"Error: 'ljname' keyword not specified in config file"
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)
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if self.outname is None:
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raise ValueError(
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"Error: 'outname' keyword not specified in config file"
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)
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if self.dens is None:
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raise ValueError(
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"Error: 'dens' keyword not specified in config file"
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)
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if self.nmol == 0:
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raise ValueError(
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"Error: 'nmol' keyword not defined appropriately in config file"
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)
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if self.nstep == 0:
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raise ValueError(
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"Error: 'nstep' keyword not defined appropriately in config file"
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)
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@classmethod
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def from_dict(cls, param: dict):
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return from_dict(DiceDTO, param)
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