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and standard orientation methods (move_center_of_mass_to_origin, rotate_to_standard_orientation) - Remove redundant or outdated code, improve typing and error handling - Update dependent files and tests to use new method names and behaviors
30 lines
824 B
Python
30 lines
824 B
Python
from functools import cached_property
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def invalidate_computed_properties():
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"""
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Decorator function to invalidate the cached properties of the molecule when a new atom is added
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Args:
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properties (list[str]): list of the names of the properties to be invalidated
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"""
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def get_cached_properies(cls: type) -> set[str]:
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return {
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name
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for name, value in cls.__dict__.items()
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if isinstance(value, cached_property)
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}
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def decorator(func):
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def wrapper(self, *args, **kwargs):
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result = func(self, *args, **kwargs)
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for prop in get_cached_properies(self.__class__):
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if hasattr(self, prop):
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delattr(self, prop)
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return result
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return wrapper
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return decorator
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