diff --git a/src/DiffAtomComp.py b/src/DiffAtomComp.py index 44333ca..f011650 100644 --- a/src/DiffAtomComp.py +++ b/src/DiffAtomComp.py @@ -1113,7 +1113,7 @@ def diff_atom_comp(target_vol_path: str, render = torch.nn.functional.grid_sample(target, grid, 'bilinear', 'border', align_corners=True) occupied_density_sum[mol_idx] = torch.sum(render, dim=-1).squeeze() add_conv_density(conv_loops, target_gaussian_conv_list, conv_weights, grid, occupied_density_sum[mol_idx]) - # occupied_density_sum[mol_idx] /= len(atom_coords_list[mol_idx]) + occupied_density_sum[mol_idx] /= len(atom_coords_list[mol_idx]) with torch.no_grad(): metrics_table[mol_idx] = calculate_metrics(render, elements_sim_density_list[mol_idx])