Vitor Hideyoshi
a5504b0435
- Replace manual property updates with @cached_property for total_mass, com, and inertia_tensor - Introduce invalidate_computed_properties decorator to auto-invalidate cached properties on atom changes - Vectorize distances_between_atoms, sizes_of_molecule, and minimum_distance calculations using numpy - Unify and clarify center of mass and standard orientation methods (move_center_of_mass_to_origin, rotate_to_standard_orientation) - Remove redundant or outdated code, improve typing and error handling - Update dependent files and tests to use new method names and behaviors
28 lines
540 B
Python
28 lines
540 B
Python
from diceplayer.utils.ptable import PTable, AtomInfo
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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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