Vitor Hideyoshi
636c65c07c
- Convert System and Molecule classes to use @dataclass and field for defaults - Remove unused imports and legacy code from system.py - Move print_charges_and_dipole method from System to Player for better separation of concerns - Minor formatting and import order improvements for consistency
28 lines
540 B
Python
28 lines
540 B
Python
from diceplayer.utils.ptable import AtomInfo, 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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@property
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def atom_info(self) -> AtomInfo:
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return PTable.get_from_atomic_number(self.na)
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