wrap_positions¶
- torch_sim.transforms.wrap_positions(positions, cell, *, pbc=True, center=(0.5, 0.5, 0.5), pretty_translation=False, eps=1e-7)[source]¶
ASE wrap_positions in pytorch.
Wrap atomic positions to unit cell.
- Parameters:
positions (
torch.Tensor) – Atomic positions [N, 3].cell (
torch.Tensor) – Unit cell matrix [3, 3].pbc (
Union[bool, list[bool], torch.Tensor]) – Whether to apply periodic boundary conditions.center (
Tuple[float, float, float]) – Center of the cell as (x,y,z) tuple, defaults to (0.5, 0.5, 0.5).pretty_translation (
bool) – Whether to minimize the spread of fractional coordinates.eps (
float) – Small number to handle edge cases in wrapping.
- Returns:
Wrapped positions in Cartesian coordinates [N, 3].
- Return type: