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Implement SimState.wrap_positions using pbc_wrap_batched #350

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Implement SimState.wrap_positions using pbc_wrap_batched #350

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Implement SimState.wrap_positions using pbc_wrap_batched
Praagnya Nov 22, 2025
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Merge branch 'main' into wrap-positions-property
Praagnya Nov 24, 2025
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7 changes: 5 additions & 2 deletions torch_sim/state.py
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Original file line number Diff line number Diff line change
Expand Up @@ -167,8 +167,11 @@ def wrap_positions(self) -> torch.Tensor:
"""Atomic positions wrapped according to periodic boundary conditions if pbc=True,
otherwise returns unwrapped positions with shape (n_atoms, 3).
"""
# TODO: implement a wrapping method
return self.positions
if not self.pbc:
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@thomasloux thomasloux Nov 24, 2025

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now self.pbc is a Boolean (3,) shaped Tensor. So this expression won't work here. I don't think this piece of code should need a test, a static typing check would have catched that. replace with if not self.pbc.any()

return self.positions
return ts.transforms.pbc_wrap_batched(
self.positions, self.cell, self.system_idx, self.pbc
)

@property
def device(self) -> torch.device:
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