--- pdb2pqr/__init__.py 2020-07-03 20:02:43.000000000 +0300 +++ pdb2pqr/__init__.py 2020-08-25 20:48:59.940600307 +0300 @@ -6,11 +6,11 @@ For more information, see http://www.poissonboltzmann.org/ """ import logging from sys import version_info assert version_info >= (3, 5) -from .main import main, build_parser +from .main import main_driver, build_parser _LOGGER = logging.getLogger(__name__) logging.captureWarnings(True) @@ -18,6 +18,6 @@ if __name__ == "__main__": logging.basicConfig(level=logging.DEBUG) logging.captureWarnings(True) parser = build_parser() args = parser.parse_args() - main(args) + main_driver(args) --- pdb2pqr/__main__.py 2020-07-03 20:02:43.000000000 +0300 +++ pdb2pqr/__main__.py 2020-08-25 20:49:15.213902523 +0300 @@ -6,11 +6,11 @@ For more information, see http://www.poissonboltzmann.org/ """ import logging from sys import version_info assert version_info >= (3, 5) -from pdb2pqr.main import main, build_parser +from pdb2pqr.main import main_driver, build_parser _LOGGER = logging.getLogger(__name__) logging.captureWarnings(True) @@ -18,6 +18,6 @@ if __name__ == "__main__": logging.basicConfig(level=logging.DEBUG) logging.captureWarnings(True) parser = build_parser() args = parser.parse_args() - main(args) + main_driver(args) --- pdb2pqr/main.py 2020-07-03 20:02:43.000000000 +0300 +++ pdb2pqr/main.py 2020-08-25 20:50:27.673754924 +0300 @@ -533,11 +533,11 @@ lines = io.print_protein_atoms(matched_atoms, args.keep_chain) return {"lines": lines, "header": header, "missed_residues": missing_atoms} -def main(args): +def main_driver(args): """Main driver for running program from the command line. Validate inputs, launch PDB2PQR, handle output. Args: @@ -581,5 +581,12 @@ missing_lines=results["missed_residues"], is_cif=is_cif) if args.apbs_input: raise NotImplementedError("Missing argument for APBS input file.") io.dump_apbs(args.output_pqr) + + +def main(): + """Hook for command-line usage.""" + parser = build_parser() + args = parser.parse_args() + main_driver(args)