Vitor Hideyoshi
d400970e8f
- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data - Refactor all usages to access atomic symbol and mass via PTable methods - Remove nptyping dependency, switch to numpy.typing for type annotations - Update molecule and atom classes to use new typing and atomic data access - Bump numpy version to 2.x and remove nptyping from dependencies
24 lines
424 B
Python
24 lines
424 B
Python
from diceplayer.utils.ptable import PTable
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from dataclasses import dataclass
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@dataclass
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class Atom:
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"""
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Atom class declaration. This class is used throughout the DicePlayer program to represent atoms.
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"""
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lbl: int
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na: int
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rx: float
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ry: float
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rz: float
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chg: float
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eps: float
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sig: float
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@property
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def mass(self) -> float:
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return PTable.get_atomic_mass(self.na)
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