diff --git a/ensemble_md/utils/coordinate_swap.py b/ensemble_md/utils/coordinate_swap.py index b913acf..d4e1ded 100644 --- a/ensemble_md/utils/coordinate_swap.py +++ b/ensemble_md/utils/coordinate_swap.py @@ -1005,8 +1005,6 @@ def write_new_file(df_atom_swap, swap, r_swap, line_start, orig_file, new_file, continue else: for x in range(res_interest_atom, atom_pos): - print(df_interest) - print(atom_order[x]) df_select = _get_subset_df(df_interest, atom_order[x]) skip_line = _add_or_swap(df_select, new_file, resnum, new_res_name, vel, atom_num_B, orig_coords, skip_line, atom_order[x]) # noqa: E501 atom_num_B += 1 @@ -1026,7 +1024,7 @@ def write_new_file(df_atom_swap, swap, r_swap, line_start, orig_file, new_file, else: print(f'Warning line {i+1} not written') atom_num_A += 1 - + atom_num_B += 1 while res_interest_atom < len(atom_order): df_select = _get_subset_df(df_interest, atom_order[res_interest_atom]) skip_line = _add_or_swap(df_select, new_file, resnum, new_res_name, vel, atom_num_B, orig_coords, skip_line, atom_order[res_interest_atom]) # noqa: E501