get_centers_of_mass¶
- torch_sim.transforms.get_centers_of_mass(positions, masses, system_idx, n_systems)[source]¶
Compute the centers of mass for each structure in the simulation state.s.
- Parameters:
positions (
torch.Tensor) – Atomic positions of shape (N, 3).masses (
torch.Tensor) – Atomic masses of shape (N,).system_idx (
torch.Tensor) – System indices for each atom of shape (N,).n_systems (
int) – Total number of systems.
- Returns:
- A tensor of shape (n_structures, 3) containing
the center of mass coordinates for each structure.
- Return type: