diff --git a/rmsd/calculate_rmsd.py b/rmsd/calculate_rmsd.py index 1262068..eafd729 100644 --- a/rmsd/calculate_rmsd.py +++ b/rmsd/calculate_rmsd.py @@ -1877,7 +1877,7 @@ def parse_arguments(arguments: Optional[Union[str, List[str]]] = None) -> argpar return args -def main(args: Optional[List[str]] = None) -> None: +def main(args: Optional[List[str]] = None): # Parse arguments settings = parse_arguments(args) @@ -2051,15 +2051,16 @@ def main(args: Optional[List[str]] = None) -> None: # done and done xyz = set_coordinates(q_all_atoms, q_coord, title=f"{settings.structure_b} - modified") - print(xyz) + return xyz else: if not result_rmsd: result_rmsd = rmsd_method(p_coord, q_coord) - print("{0}".format(result_rmsd)) + return result_rmsd if __name__ == "__main__": - main() # pragma: no cover + result = main() # pragma: no cover + print(result)