get_fully_connected_mapping¶
- torch_sim.transforms.get_fully_connected_mapping(*, i_ids, shifts_idx, self_interaction)[source]¶
Generate a fully connected mapping of atom indices with optional cell shifts.
This function computes a mapping of atom indices for a fully connected graph, considering periodic boundary conditions through cell shifts. It can also exclude self-interactions based on the provided flag.
- Parameters:
i_ids (Tensor) – A tensor of shape (n_atoms,) containing the indices of the atoms.
shifts_idx (Tensor) – A tensor of shape (n_shifts, 3) representing the shifts to apply for periodic boundary conditions.
self_interaction (bool) – A flag indicating whether to include self-interactions in the mapping.
- Returns:
- A tuple containing:
- mapping (torch.Tensor): A tensor of shape (n_pairs, 2)
representing the pairs of indices for which distances will be computed.
- shifts_idx (torch.Tensor): A tensor of shape (n_pairs, 3)
representing the corresponding shifts for the computed pairs.
- Return type: